Janaf Table

JANAf Thermochemical Tables, 1982 Supplement
M. W. Chase, Jr., J. L. Curnutt, J. R. Downey, Jr., R. A. McDonald, A. N. Syverud, and E. A. Valenzuela

Physicochemical Studies, 1707 Building, The Dow Chemical Company, Midland, Michigan 48640
The thermodynamic tabulations previously published in four collections are extended

by 227 new and revised tables. The JANAF Thermochemical Tables cover the thermodynamic properties over a wide temperature range with single phase tables for the crystal,
liquid, and ideal gas state. In addition some multi phase tables are given. The properties
given are heat capacity, entropy, Gibbs energy function, enthalpy, enthalpy offormation,
Gibbs energy offormation, and the logarithm of the equilibrium constant for formation of
each compound from the elements in their standard reference states. Each tabulation lists
all pertinent input data and contains a critical evaluation of the literature upon which these
values are based. Literature references are given.
Key words: critically evaluated data; enthalpy; entropy; equilibrium constant of formation; free
energy of formation; Gibbs energy function; heat capacity; heat of formation; thermochemical
tables.
Contents
Page
Page
1.
2.
3.
4.
Introduction ..........................................................
Acknowledgments.................................................
References .............................................................
List of Tables in 1982 Supplement........................
695
696
696
696
1. Introduction
Since the inception of the JANAF Thermochemical
Tables project in late 1959, the tables have been collected
together to form eight publications fl-8V The four early
publications [5-8] are superseded by four more recent publications [1-4]. NSRDS-NBS 37 [1] includes all work through
June 30, 1970. Tables generated in the period December 31,
1970 to June 30, 1976 are included in the 1974, 1975, and
1978 Supplement [2, 3,4]. The 227 tables generated in the
period December 31, 1976 to June 30, 1978 are combined in
this article to provide additional tables which are to be used
in conjunction with the four more recent publications [1, 2,
3,4].
As of June 30, 1978, there are 1467 tabulations involving 42 elements and their compounds. The 42 elements are
H, D, He, Li, Be, B, C, N, 0, F, Ne, Na, Mg, AI, Si, P, S, CI,
~~~n~~~~~~~~~~~~
I, Xe, Cs, Ba, Ta, W, Hg, and Pb.

The JANAF Thermochemical Tables are prepared following the procedures outlined in NSRDS-NBS 37 [1]. In
our analyses of equilibrium data we give tabulations for the
second and third law results and often list values (in units of
I
Figures in brackets indicate literature references.
@ 1982 by the U.S. Secretary of Commerce on behalf of the United States.

The copyright is assigned to the American Institute of Physics and the
American Chemical Society.
Reprints available from ACS; reprint list at back of each issue.
00412689/82/030695-246/$20.00
5. Complete List ofJANAF Thermochemical Tables

6. JANAF Thermochemical Tables, 1982 Supplement ..........................................................................
700
714
eu (entropy units) or gibbs/mol) for the "drift." (The gibbs is

defined as the thermochemical calorie per kelvin.) This is
discussed briefly on page 5 in NSRDSNBS 37 [1]. This drift
actually refers to the difference, .dS 298 (3rd law) - .dS298
(2nd law) . .dS298 (2nd law) is not calculated, however, via the
usual second law method or the l:-method. It is instead derived from the slope ofthe assumed linear temperature dependence of the deviations from the mean of the third law heats
of reaction. Our experience indicates that this method agrees
closely, but no exactly, with the l:-method. A detailed, general treatment of the analysis of equilibrium data is given by
Freeman [9].
In the tabulations the Gibbs energy function and the
enthalpy are referred to 298.15 K. Throughout the JANAF
project we have striven for internal consistency. Internal and
external reviews, however, do not always remove some minor discrepancies. In addition, changes in the nomenclature
as adopted by Chemical Abstracts leave the tabJes with some
out-dated chemical names. Changes in the atomic weights,
the fundamental constants, and the temperature scale also
cause minor internal inconsistencies. At present we are
gradually converting each new or revised table to the 1977
atomic weights and the IPTS-68 temperature scale. This
task is not easy and unambiguous, as the articles appearing
in the literature do not always specify the standards used.
Finally, the JANAF Thermochemical Tables are presented in terms of the thermochemical calorie defined as
4.184 J. Values involving the calorie can be converted to the
,joule (for SI units) by multiplying by 4.184.
695
J. Phys. Chem. Ref. Data, Vol. 11, No.3, 1982
Downloaded 19 Mar 2012 to 142.244.180.216. Redistribution subject to AIP license or copyright; see http://jpcrd.aip.org/about/rights_and_permissions
696
CHASE ET Al.
Two indices are provided in this article. The index in

section 4 lists the tables which appear in this article. The list
is alphabetical by name. Where applicable, the appropriate
cross reference for the currently accepted Chemical Abstracts name is also included. The aim is to provide in this
index any name which may be used so as to provide the
reader an easier way to find the species of interest. The index
in section 5 is the complete index for the JANAF Thermochemical Tables as of June 30, 1978. This complete index
lists tables which are in NSRDS-NBS 37 [11, the 1974 Supplement [2], the 1975 Supplement [3], the 1978 Supplement
[4], and this article. It should be emphasized that the tables
in this article may be new (in which case there is no corresponding entry in the previous four publications [1, 2, 3,4] or
revised (in which case thy table in this article supersedes the
corresponding table in one of the previous four publications
[1,2,3,4]). The location of the most current table for a given
species is best found by using the latest issue column in this
index. This column refers to the year of publication of the
five JANAF publications. The tables are arranged in this
article in the same order as given in the complete index of
section 5.
2. Acknowledgments
The JANAF Thermochemical Tables Project, as contained in this article, is sponsored by the Air Force Office of
Scientific Research (Contract F44620-75-C-0048) and the
U.S. Department of Energy, Pittsburgh Energy Technical
Center Combustion Division (Contract EV-76-C-02-2984).
TheJ AN AF project since June 30, 1976, has been monitored
by Dr. Joseph F. Masi, Captain Robert F. Sperlein, Dr.
Leonard H. Caveny, and Mr. Francis E. Spencer, Jr. Their
cooperation, direction. and encouragement are greatly appreciated. In Physicochemical Studies of The Dow Chemi-
cal Company, Daniel R. Stull was the project director frorr.

1959-1969; followed by Harold Prophet from 1969 until
his untimely death in late 1972. Malcolm W. Chase, Jr. is
currently the project director with the principal contributors
being P. A. Andreozzi, Carol A. Davies, Joseph Rr Dj?wney,
Jr., Richard A. McDonald, Alan N. Syverud, Edwarr:.1 A.
Valenzuela, and R. L. Vance. We thank the staff cf~y!"t>x'?'
Research Laboratory of The Dow Chemical Comr .ly for
their assistance in the production of these tables with ~peci ...
thanks to Betty Clark, Rhoda Toth, Dana Donley, Debor,: :.
Simpson, and Marge Sheets,
3. References
[I] D. R. Stull and H. Prophet, Project Directors, JANAFThermochem1(
Tables, 2nd Edition, NSRDS-NBS 37, Catalog Number C13.48,l"
U.S. Government Printing Office, Washington, D.C., 1971.
[2] M. W. Chase, J. L. Curnutt, A, T. Hu, H. Prophet, A. N. Sy' erud, and
L.c. Walker, JANAF Thermochemical Tables, 1974 Supplement, J.
Phys. Chem. Ref. Data 3, 311 (1974).
[3] M. W. Chase, J. L Curnutt, H. Prophet, R. A. McDonald, and A. N.
Syverud, JANAF Thermochemical Tables, 1975 Supplement, J. Phys.
Chem. Ref. Data 4, 1(1975).
[4] M. W. Chase, J. L. Curnutt, R. A. McDonald, and A. N. Syverud,
JANAF Thermochemical Tables, 1978 Supplement, J, Phys. Chern.
Ref. Data 7,793 (1978).
[5] JANAF Thermochemical Tables, PB 168370, Clearinghouse for Fe
deral Scientific and Technical Information, Springfield, Virginia, 1965
(obsolete).
[6J JANAF Thermochemical Tables, PB 168370-1, Information, Springfield, Virginia, 1966 (obsolete).
[7J JANAF Thermochemical Tables, PB 168370-2, Clearinghouse for Federal Scientific and Technical Information, Springfield, Virginia. 1967
(obsolete).
[8J JANAF Thermochemical Tables, PB 168370-3. Clearinghouse for Federal Scientific and Technical Information, Springfield, Virginia. 1968
(obsolete).
[9] R. D. Freeman, Bull. Chern. Thermodyn. 21, 50S (1973); High Temp.
Sci. 11,213 (179).
4. List of Tables in 1982 Supplement

Page
Amidogen (NH 2 ,g) .................................................. ..

Amidogen, Dideutero (ND 2 ,g) ................................ ..
Ammonia (NH 3 ,g) ................................................... ..
Ammonia, Trideutero (ND 3 ,g) .......... ,...................... .
Argon, Monatomic (Ar,g) ........................................ .
Argon. Unipositive Ion (Ar+ .g) ............................... .
Barium Monosulfide (BaS.c) ................................... ..
Barium Monosulfide (BaS,g) ................................... ..
Barium Sulfide (BaS,c) .............................................. .
Barium Sulfide (BaS,g) ............................................. .
Beryllium Monosulfide (BeS.c) ................................. .
Beryllium Monosulfide (BeS,g) ................................. .
Beryllium Sulfide (BeS,c) .......................................... .
Beryllium Sulfide (BeS,g) ......................................... ..
Bromosilane (SiH3Br,g) ............................................ .
Calcium Monosulfide (CaS,c) ................................... .
Calcium Monosulfide (CaS,g) .................................. ..
Calcium Sulfide (CaS,c) ............................................ .
Calcium Sulfide (CaS,g) ........................................... ..
Carbon (C, reference state, graphite) ........................ .
Carbon (C,g) .......... ,............................... ,.................. .
852
790
857
794
714
715
716
717
716
717
718
719
718
719
721
740
741
740
741
729
730
Page
Carbon Disulfide (CS 2 ,g) .......................................... .

Carbon, Monatomic (C,g) ........................................ .
Carbon, Monatomic Uninegative Ion (C- ,g) ........... .
Carbon, Monatomic Unipositive Ion (C+ ,g) ........... ..
Carbon Monosulfide (CS.g) ...................................... ,
Carbon Sulfide (CS 2,g) .................... ,........................ ..
Carbon Sulfide (CS.g) ............................................... .
Chlorine Monofluoride (ClF,g) ............................... ..
Chlorine Fluoride (CIF,g) ...................................... ,.. .
Chlorosilane (SiH 3CI,g) ............................................ .
Chlorosulfanyl Radical (S2CI,g) .............................. ..
Cis-Dideutero-Diimide (N2 D 2 ,g) .............................. .
Copper (Cu. reference state) ..................................... .
Copper (Cu,c) .......................................................... ..
Copper (Cu,l) ........................................................... ..
Copper (Cu,g) ........................................................... .
Copper Difluoride (CuF2 .c) ...................................... .
Copper Difluoride (CuF2,1) ....................................... .
Copper Difluoride (CuF 2 ,g) ..................................... ..
Copper Fluoride (CuF,cj ......................................... ..
Copper Fluoride (CuF,g) ......................................... ..
735
730
732
731
734
735
734
743
743
745
748
791
762
763
764
765
769
770
771
767
768
JANAF rHERMOCHEMICAL TABLES, 1982 SUPPLEMENT
Page
Page
Copper Fluoride (CuF 2 ,c) ......................................... .

Copper Fluoride (CuF 2 ,1) ......................................... .
Copper Fluoride (CuF 2 ,g) ....................................... ..
Copper, Monatomic (Cu,g) ...................................... .
, Copper Monofluoride (CuF,c) .................................. .
Copper Monofluoride (CuF,g) .................................. .
Copper Monoxide (CuO,c) ...................................... ..
Copper Monoxide (CuO,g) ....................................... .
Copper Oxide (CuO,c) .............................................. .
Copper Oxide (CuO,g) .............................................. .
Copf}er Oxide (CuzO,c) ........................................... ..
Copper Oxide (Cu 20,I) ............................................. .
Copper, Unipositive Ion (Cu + ,g) ............................ ..
Deuterium Chloride (DCI,g) .................................... .
Deuterium, Diatomic (D 2 , reference state) .............. ..
Deuterium, Diatomic Uninegative Ion (D2 - ,g) ...... ..
Deuterium, Diatomic Unipositive Ion (D2 + ,g) ........ .
Deuterium Fluoride (DF,g) ...................................... .
Deuterium Hydride (HD,g) ...................................... .
Deuterium Hydride, Uninegative Ion (HD - ,g) ...... ..
Deuterium Hydride, Unipositive Ion (HD+ ,g) ....... ..
Deuterium, Monatomic (D,g) ................................. ..
Deuterium Oxide (D 2 0,g) ........................................ .
Deuterium Sulfide (D 2 S,g) ........................................ .
Deuterium, Uninegative Ion (D- ,g) ........................ .
Deuterium, Unipositive Ion (D+,g) ......................... .
Deutero-Hydroxyl (OD,g) ....................................... ..
Deutero-Imidogen (ND,g) ....................................... ..
Dibromosilane (SiH 2 Br2.g) ....................................... .
Dicopper Monoxide (Cu 20,c) ................................. ..
Dicopper Monoxide (Cu 20,I) ................................... .
Dichlorodisulfane (S2C1z,l) ....................................... .
Dichlorodisulfane (S2CI2,g) ...................................... .
Dichlorosilane (SiH 2 CI 2,g) ....................................... .
Dideutero-Amidogen (NDz,g) .................................. .
Dideutero-Water (D 20,g) ......................................... .
Diimide, Cis-Dideutero (N 2 D 2 ,gj ............................ ..
Diiodosilane (SiH 2 I z,g) ............................................. .
Dimolybdenum Trisulfide (Mo 2 S3 ,c) ........................ .
Dimolybdenum Trisulfide (Mo 2 S3 ,1) ......................... .
Dimolybdenum Trisulfide (Mo2S3,c-I) ..................... .
Dipotassium Monosulfide (K2 S,c) ............................ .
Dipotassium Monosulfide (K 2 S, 1) ............................ .
Disodium Monosulfide (NazS,c) .............................. ..
Disodium Monosulfide (Na 2 S,I) .............................. ..
Disulfur Decafluoride (S2F w,g) ............................... ..
Electron Gas (e -, reference state) ............................ .
Fluorine, Diatomic (Fz, reference state) .................. ..
Helium, Monatomic (He, reference state) ................ .
Helium, Unipositive Ion IHe+ ,g) ............................ ..
Hydride (H- ,g) ........................................................ .
Hydrogen, Diatomic (Hz, reference state) ................ .
Hydrogen, Diatomic Uninegative Ion (H2 - ,g) ........ .
Hydrogen, Diatomic Unipositive Ion (Hz + ,g) ........ ..
Hydrogen Fluoride (HF,g) ....................................... .
Hydrogen Fluoride, Cyclic Heptamer (H 7 F 7 ,g) ....... .
Hydrogen Fluoride, Cyclic Hexamer (H6F 6,g) ....... ..
Hydrogen Fluoride, Cyclic Pentamer (HsFs,g) ........ .
Hydrogen Fluoride, Cyclic Tetramer (H4 F 4 ,g) ........ .
769
770
771
765
767
768
772
773
772
773
774
775
766
742
787
789
788
779
780
782
781
776
792
793
778
777
785
784
723
774
775
757
758
750
790
792
791
851
889
890
891
875
876
906
907
826
795
802
863
864
842
848
850
849
796
825
823
819
816
697
Hydrogen Fluoride, Cyclic Trimer (H3F3,g) ........... ..

Hydrogen Fluoride, Dimer (H 2 F 2 ,g) ....................... ..
Hydrogen, Monatomic (H,g) .................................... .
Hydrogen Sulfide (H 2S,g) ......................................... .
Hydrogen, Uninegative Ion (H-,g) .......................... .
Hydrogen, Unipositive Ion (H+,g) .......................... ..
Hydroxyl (OH,g) ..................................................... ..
Hydroxyl, Deutero (OD,g) ....................................... .
Imidogen (NH,g) ...................................................... .
Imidogen, Deutero (ND,g) ....................................... .
Iodosilane (SiH3I,g) .................................................. .
Iron (Fe, reference state) ......................................... ..
Iron (Fe,l) ................................................................. .
Iron (Fe,g) ................................................................. .
Iron, Alpha-Delta (Fe,c) ........................................... .
Iron Carbonyl (Fe(CO)s,l) ........................................ .
Iron Carbonyl (Fe(COj,g) ........................................ ..
Iron Disulfide (FeS 2 ,c,marcasite) ............................. .
Iron Disulfide (FeSz,c,pyrite) ................................... .
Iron, Gamma (Fe,c) .................................................. .
Iron, Monatomic (Fe,g) ............................................ .
Iron Monosulfide (FeS,I) ......................................... ..
Iron Monosulfide (FeS,g) ......................................... ..
Iron Pentacarbonyl (Fe(CO)j,l) ............................... ..
Iron Pentacarbonyl (Fe(CO)s,g) ............................... .
Iron Sulfide (FeS,c,troilite) ....................................... .
Iron Sulfide (FeS,I) .................................................... .
Iron Sulfide (FeS,g) ................................................... .
Iron Sulfide (FeO.877 S,c,pyrrhotite) .......................... ..
Iron Sulfide (FeS 2 ,c,marcasite) ................................ ..
Iron Sulfide (FeSz,c,pyrite) ...................................... ..
Iron, Uninegative Ion (Fe- ,g) .................................. .
Iron, Unipositive Ion (Fe+ ,g) .................................. ..
Krypton, Monatomic (Kr, reference state) .............. .
Krypton, Unipositive Ion (Kr+ ,g) .......................... ..
Lithium Nitride (Li3N,c) .......................................... .
Magnesium Monosulfide (MgS,c) ............................ ..
Magnesium Monosulfide (MgS,g) ............................ .
Magnesium Sulfide (MgS,c) ...................................... .
Magnesium Sulfide (MgS,g) ..................................... ..
Marcasite (FeSz,c) .................................................... .
Molybdenum (Mo, reference state) .......................... .
Molybdenum (Mo,c) ................................................ ..
Molybdenum (Mo,I) ................................................ ..
Molybdenum (Mo,g) ................................................. .
Molybdenum Disulfide (MoS 2,c) .............................. .
Molybdenum, Monatomic (Mo,g) ........................... ..
Molybdenum Sulfide (MoS2'c) ................................. .
Molybdenum Sulfide (Mo zS3 ,c) ................................ .
Molybdenum Sulfide (Mo 2S J ,1) ................................ ..
Molybdenum Sulfide (Mo 2 SJ ,c-l) .............................. .
Molybdenum, Uninegative Ion (Mo - ,g) .................. .
Molybdenum, U nipositive Ion (Mo + ,g) ................... .
Monodeutero-Water (HDO,g) .................................. .
Neon, Monatomic (Ne, reference state) ................... .
Neon, Unipositive Ion (Ne+,g) ................................ .
Nickel (Ni, reference state) ...................................... ..
Nickel (Ni,c) ............................................................. .
Nickel (Ni,l) ............................................................. ..
810
803
840
855
842
841
845
785
844
784
856
827
830
831
828
738
739
838
839
829
831
836
837
738
739
835
836
837
834
838
839
833
832
877
878
879
880
881
880
881
838
882
883
884
885
888
885
888
889
890
891
887
886
783
908
909
910
911
912
J. Phys. Chern. Ref. Data, Vol. 11, No.3, 1982
698
CHASE ET AL.
Page
Nickel (Ni,g) ............................................................ ..

Nickel Carbonyl (Ni(CO)4,1) ..................................... .
Nickel Carbonyl (Ni(CO)4,g) ................................... ..
Nickel Chloride (NiCI,g) ......................................... ..
Nickel Chloride (NiCI 2 ,c) ........................................ ..
Nickel Chloride (NiCI 2 ,1) .......................................... .
Nickel Chloride (NiC1 2 ,g) ........................................ ..
Nickel Dichloride \NiC1 2 ,c) ..................................... ..
Nickel Dichloride (NiCI 2 ,1) ..................................... ..
Nickel Dichloride (NiCI 2 ,g) ...................................... .
Nickel Disulfide (NiS 2 ,c) ......................................... ..
Nickel Disulfide (NiSz,l) .......................................... ..
Nickel, Monatomic (Ni,g) ....................................... ..
Nickel Monochloride (NiCI,g) ................................ ..
Nickel Monosulfide (NiS,c) ...................................... .
Nickel Monosulfide (NiS, I) ...................................... ..
Nickel Monosulfide (NiS,g) ..................................... ..
Nickel Sulfide (NiS 2 ,c) .............................................. .
Nickel Sulfide (NiS 2 ,1) ............................................... .
Nickel Sulfide (Ni 3 S2 ,c) ............................................ .
Nickel Sulfide (Ni 3S2 ,1) ............................................. .
Nickel Sulfide (Ni 3S4 ,C) ........................................... ..
Nickel Tetracarbonyl (Ni(CO)4,1) ............................. .
Nickel Tetracarbonyl (Ni(CO)4,g) ........................... ..
Nitrogen, Diatomic (N z, reference state) ................. ..
Nitrogen, Diatomic Uninegative Ion (N z- ,g) ......... ..
Nitrogen, Diatomic Unipositive Ion (N z + ,g) ........... .
Nitrogen Fluoride (NF 3 ,g) ...................................... ..
Nitrogen, Monatomic (N,g) ...................................... .
Nitrogen Trifluoride (NF 3 ,g) ................................... ..
Nitrogen, Uninegative Ion (N- ,gj ........................... .
Nitrogen, Unipositive Ion (N+ ,g) ........................... ..
Oxygen, Diatomic (0 2 , reference state) .................... .
Oxygen, Diatomic Uninegative Ion (0 2 - ,g) ............ .
Oxygen, Diatomic Unipositive Ion (0 2 + ,g) ............. .
Oxygen, Monatomic (O,g) ........................................ .
Oxygen, Uninegative Ion (0- ,gj .............................. .
Oxygen, Unipositive Ion (0+ ,g) ............................... .
Phosphorus Difluoride (PF 2 ,g) ................................. .
Phosphorus Difluoride, Uninegative Ion (PF 2 - ,g) ...
Phosphorus Difluoride, Unipositive Ion (PFz + ,gj .. ..
Phosphorus Fluoride (PF,g) .................................... ..
Phosphorus Fluoride (PF 2 ,g) ............................ .. ... ..
Phosphorus Fluoride, Uninegative Ion (PF- ,gj ..... ..
Phosphorus Fluoride, Uninegative Ion (PF 1 - ,gj .... ..
Phosphorus Fluoride, Unipositive Ion (PF+ ,g) ....... .
Phosphorus Fluoride, Unipositive Ion (PF2 + ,g) ..... ..
Phosphorus Monofluoride IPF,g) ............................. .
Phosphorus Monofluoride Uninegative Ion (PF- ,g)
Phosphorus Monofluoride Unipositive Ion (PF+ ,g) .
Potassium Sulfate (K 2 S04, alpha-beta-Iiquid) .......... .
Potassium Sulfate (K 2 S04 ,1) .................................... ..
Potassium Sulfate (K ZS04 ,g) ................................... ..
Potassium Sulfate, Alpha (alpha-K zS04 ,c) .............. .
Potassium Sulfate, Beta (beta-K 2 S04 ,c) .................. ..
Potassium Sulfide (KzS,cj ........................................ ..
Potassium Sulfide (K 2 S,I) .......................................... .
Proton (H + ,g) ........................................................... .
Pyrite (FeS 2 ,c) ................................. ............. .
913
736
737
746
751
752
753
751
752
753
917
918
913
746
914
915
916
917
918
919
920
921
736
737
895
897
896
811
892
811
894
893
926
928
927
922
924
923
804
806
805
797
804
799
806
798
805
797
799
798
873
872
874
870
871
875
876
841
839
Page
Pyrrhotite (FeO. 877 S,c) ............................................. ..

Silane, Bromo (SiH3Br,g) ........................................ ..
Silane, Chioro (SiH 3 Cl,g) .......................................... .
Silane, Dibromo (SiHzBr 2,g) .................................... .
Silane, Dichloro (SiH 2 Cl z,gj ..................................... .
Silane, Diiodo (SiHzIz,gj ......................................... ..
Silane, lodo (SiH3I,g) ............................................... ..
Silane, Tetrabromo lSiBr4 ,1) ..................................... .
Silane, Tetrabromo (SiBr4 ,g) ................................... ..
Silane, Tetraiodo (SiI4,1) .......................................... ..
Silane, Tetraiodo (SiI 4 ,g) ......................................... ..
Silane, Tribromo (SiHBr3,g) ..................................... .
Silane, Trichloro (SiHC1 3 ,g) .................................... ..
Silane, Triiodo (SiHI 3,g) ........................................... .
Silicon Bromide (SiBr z,g) ........................................ ..
Silicon Bromide (SiBr,g) .......................................... ..
Silicon Bromide (SiBr4,1) ......................................... ..
Silicon Bromide (SiBr4,g) ........................................ ..
Silicon Bromide (SiBr 3,g) ........................................ ..
Silicon Chloride (SiCI,g) ........................................... .
Silicon Chloride (SiCI 2 ,gj .......................................... .
Silicon Chloride (SiCl 3 ,g) .......................................... .
Silicon Dibromide (SiBrz,g) ..................................... ..
Silicon Dichloride (SiCI 2 ,g) ..................................... ..
Silicon Difluoride (SiF2 ,g) ....................................... ..
Silicon Diiodide (SiI 2 ,g) ............................................ .
Silicon Fluoride (SiF 2 ,g) ........................................... .
Silicon Fluoride (SiF 3 ,g) ........................................... .
Silicon Hydride (Sm,g) ........................................... ..
Silicon Iodide (SH,g) ................................................. .
Silicon Iodide (Sil 2 ,g) ................................................ .
Silicon Iodide (Sil 3 ,g) ............................................ ..
Silicon Iodide (SiI 4 ,1) ................................................ .
Silicon Iodide (SiI 4 ,g) ............................................ ..
Silicon Monobromide (SiBr,g) .................................. .
Silicon Monochloride (SiCI,g) .................................. .
Silicon Monofluoride (SiF,g) ................................... ..
Silicon Monohydride (SiH,g) ................................... ..
Silicon Monoiodide (SH,g) ....................................... ..
Silicon Tetrabromide (SiBr4,1) ................................. ..
Silicon Tetrabromide (SiBr4 ,g) ................................ ..
Silicon Tetraiodide (SiI 4 ,1) ....................................... ..
Silicon Tetraiodide (SiI 4 ,g) ....................................... .
Silicon Tribromide (SiBr3 ,g) .................................... ..
Silicon Trichloride (SiCI 3 ,g) .................................... ..
Silicon Trifluoride (SiF 3,g) ...... .. ... .. ..
Silicon Triiodide (SiI 3 ,g) .......................................... ..
Sodium Sulfate (NazS04,1) ....................................... ..
Sodium Sulfate (Na zS04 ,V-IV-I-Liquid) ................. ..
Sodium Sulfate (Na2S04,g) ...................................... ..
Sodium Sulfate, I (Na 2 S04,c) .................................. ..
Sodium Sulfate, III (Na 2 S04 ,c) ............................... ..
Sodium Sulfate, V (Na2S04'c) .................................. .
Sodium Sulfate, IV (Na2S04'c) ................................ ..
Sodium Sulfate, Delta (Na 2 S04 ,c) ............................ .
Sodium Sulfide (Na2S,C) .......................................... ..
Sodium Sulfide (NazS,l) ............................................ .
Strontium Monosulfide (SrS,c) ................................ ..
Strontium Monosulfide (SrS,g) ................................. .

834
721
745
723
750
851
856
71i
728
868
869
725
760
843
724
722
727
728
726
749
759
761
724
759
809
866
809
815
847
865
866
867
868
869
722
749
801
847
865
727
728
868
869
726
761
815
867
903
904
905
900
901
898
899
902
906
907
936
937
JANAF THERMOCHEMICAL TABLES, 1982 SUPPLEMENT
Page
Page
Strontium Sulfide (SrS,c) .......................................... .

Strontium Sulfide (SrS,g) .......................................... .
Sulfur (S, reference state) .......................................... .
Sulfur (S,c,monoclinic) ............................................. .
Sulfur (S,c,orthorhombic) ......................................... .
Sulfur (S.I) .................... , ............................................ .
Sulfur (S.g) ................................................................ .
Sulfur (S2,g) .............................................................. .
Sulfur Bromide Pentafiuoride (BrSFs,g) .......
Sulfur Chloride (SCI 2 ,1) ............................................ .
Sulfur Chloride (SCI 2 ,g) .................. ........... .. ..
Sulfur Chloride (SCI, g) ............................................. .
Sulfur Chloride (S2CI2,g) ......................................... ..
Sulfur Chloride (S2CI2,1) .......................................... ..
Sulfur Chloride (S2C1'g) ............................................ .
Sulfur Chloride Pentafiuoride (CISFs,g) .................. ..
Sulfur Chloride, Unipositive Ion (SCI 2 + ,g) ............. ..
Sulfur Deuteride (SD,g) ............................................ .
Sulfur, Diatomic (S2,g) ............................................ ..
Sulfur Dichloride (SClz,l) ........................................ ..
Sulfur Dichloride (SCI 2 ,g) ........................................ .
Sulfur Dichloride, Unipositive Ion (SCI 2 + ,g) .......... ..
Sulfur Difluoride, Uninegative Ion (SF2 - ,g) ........... ..
Sulfur Difluoride, Unipositive Ion (SF2 + ,g) ............. .
Sulfur Fluoride (SF 3 ,g) ............................................. .
Sulfur Fluoride (SF5,g) ............................................ ..
Sulfur Fluoride (S2F lO,g) .......................................... .
Sulfur Fluoride, Uninegative Ion (SF- ,g) ................ .
Sulfur Fluoride, Uninegative Ion (SF 2 - ,g) ............... .
Sulfur Fluoride, Uninegative Ion (SF3 - ,g) .............. ..
Sulfur Fluoride, Unipositive Ion (SFs - ,g) .............. ..
Sulfur Fluoride, Unipositive Ion (SF 2 + .g) ............... .
Sulfur Fluoride, Unipositive Ion (SF3 + ,g) .............. ..
Sulfur Fluoride, Unipositive Ion (SF4 + ,g) .............. ..
Sulfur Fluoride, Unipositive Ion (SFs + ,g) .............. ..
Sulfur Hexafluoride Uninegative Ion (SF6 - ,g) ........ .
Sulfur Hydride (SH,g) ............................................. ..
936
937
929
931
930
932
933
938
720
754
755
747
758
757
748
744
756
786
938
754
755
756
808
807
812
820
826
800
808
814
818
822
824
807
813
817
821
824
846
699
Sulfuric Acid (Hz,S04,1) .......................................... ..

Sulfuric Acid (H 2 S04 ,g) ........................................... .
Sulfuric Acid, Dihydrate (H 2 S04 -2H 2 0,1) .............. ..
Sulfuric Acid, Hemihexahydrate (H 2 S04 ,-6.5H 2 0,I)
Sulfuric Acid, Monohydrate (H 2S04 -H 2 0,l) ........... ..
Sulfuric Acid, Tetrahydrate (H 2S04 -4H 20,I) .......... ..
Sulfuric Acid. Trihydrate (H zS04 -3H 2 0,I) .............. .
Sulfur, Monatomic (S,g) .......................................... ..
Sulfur, Monatomic Uninegative Ion (S - ,g) .............. .
Sulfur, Monatomic Unipositive Ion (S + ,g) .............. .
Sulfur Monochloride (SCI,g) .................................... .
Sulfur, Monoclinic (S,c) ............................................ .
Sulfur Monodeuteride (SD,g) ................................... .
Sulfur Monofluoride, Uninegative Ion (SF- ,g) ........ .
Sulfur Monohydride (SH,g) ..................................... ..
Sulfur Monoxide (SO,g) ............................................ .
Sulfur, Orthorhombic (S,c) ...................................... ..
Sulfur Oxide (SO,g) .................................................. .
Sulfur Pentafluoride (SF5,g) .................................... ..
Sulfur Pentafluoride, Uninegative Ion (SF 5 - ,g) ...... ..
Sulfur Pentafluoride, U nipositive Ion (SF5 + ,g) ........ .
Sulfur Tetrafluoride, Uninegative Ion (SF4 - ,g) ....... .
Sulfur Tetrafluoride, Unipositive Ion (SF4 + ,g) ....... ..
Sulfur Trifluoride (SF 3 ,g) .......................................... .
Sulfur Trifluoride, Uninegative Ion (SF3 - ,g) .......... ..
Sulfur Trifluoride, Unipositive Ion (SF3 + ,g) ........... ..
Tribromosilane (SiHBr3,g) ...................................... ..
Trichlorosilane (SiHCI 3 ,g) ........................................ .
Trideutero-Ammonia (ND 3 ,g) ................................. .
Trifluoromethylsulfur Pentafluoride (CSFg,g) ........ ..
Triiodosilane (SiHI 3 ,g) ............................................. .
Trinicke1 Disulfide (Ni 3S2 ,c) .................................... ..
Trinickel Disulfide (Ni 3 S2 ,1) .................................... ..
Trinickel Tetrasulfide (Ni 3S4 ,C) ............................... ..
Troilite (FeS,c) .......................................................... .
Water, Dideutero (D 2 0,g) ....................................... ..
Water, Monodeutero (HDO,g) ................................. .
Xenon, Monatomic (Xe, reference state) .................. .
Xenon, Unipositive Ion (Xe+
853
854
859
862
858
861
860
933
935
934
747
931
786
800
846
925
930
925
820
822
821
818
817
812
814
813
725
760
794
733
843
919
920
921
835
792
783
939
940
J. Phys. Chern. Ref. Data, Vol. 11, No. 3,1982
700
CHASEETAl.
5. Complete list of JANAF Thermochemical Tables

JANAF THERMOCHEMICAL TABLES FORMULA
TABLE TITLE
LATEST ISSUE
Al
Al
Al
Al
Al+
AIB02
AIBr
Aluminum (ref Bt)

AlUminum (e)
Aluminum (1)
1971
AIl3
1971
A1I3
1971
AIL10
Aluminum, monatomic (g)
1971
Aluminum, unipositive ion (g)
1971
AILi02
AIN
Aluminum boron dioxide (g)

Aluminum monobromide (g)
1971
1974
AIN
AINa0
AIBrS
AIBra
AIBr 3
AICI
AICI+
AICIF
AICIF+
AlClF 2
AICIO
AIClO
AIC1 2
AIC1 2 +
AICI 2 AICl 2 F
AICl
3
AICl 3
AlCl
3
AIC1 4 K
AIC1 4 Na
Aluminum
Aluminum
Aluminum
Aluminum
AICI S K3
AICl 6 Na
3
AIF
AIF+
AIFO
Aluminum triiodide (1)

Aluminum triiodide (g)
Lithium aluminate (e)
Lithium aluminate (1)
Aluminum nitride (e)
1971
1971
1974
1974
1971
1974
AIO
A 10+
Aluminum monoxide, unipos ion (g)
1978
1974
A 10-
Aluminum monoxide, unineg ion (g)
1978
1971
A 10
2
Aluminum dioxide
1978
Aluminum monochloride, unipos ion (g)
1978
A10 2
Aluminum chloride fluoride (g)
1978
AIS
Aluminum dioxide, unineg ion

Aluminum sulfide (g)
Aluminum chloride fluoride, pas (g)
1978
Aluminum chloride difluoride (gl

Aluminum oxychloride (c)
Aluminum oxychloride (g)
1971
A!2 Be 04
A1 2 Be 04
Al 2 Br 6
Aluminum tribromide, dimeric (g)
1974
1971
A1 2 Cl S
Aluminum trichloride, dimeric
(g)
1971
AlUminum dicbloride (g)
1978
A1 2 C1 9 K3
Potassium nonacbloroaluminate (c)
1971
Aluminum dichloride, unipos ion (g)
1978
A12 F 6
1971
Aluminum dichloride, unineg ion (g)
1978
AlUminum dichloride fluoride (g)
1978
Alzl e
Al 2 Mg0 4
Aluminum trifluoride, dimeric (g)

Aluminum triiodide, dimeric (g)
Magnesium aluminate (c)
1974
1978
1971
1971
1978
(g)
(g)
1978
1971
Beryllium aluminate (c)

Beryllium aluminate (1)
1974
1974
1971
Aluminum trichloride (c)
1971
A1 2 Mg04
Magnesium aluminate (1)
1974
Aluminum triehlorid~ (I)

Aluminum trichloride (g)
1971
AI 2 0
Aluminum suboxide (g)
1978
1971
AIZO+
Aluminum suboxide, unipos ion (g)
1978
Potassium tetrachloroaluminate (c)
1971
AIZ02
Aluminum monoxide, dimerie (g)
1978
Sodium tetrachloroaluminate (c)
1971
A1 2 0 2 +
Dialuminum dioxIde, unipos ion (g)
1978
Tripotassium hexachloroaluminate (c)

Trisodium
he~achloroaluminate
(c)
1971
A1 2 0 3
Aluminum oxide, alpha (e)
1978
1971
Al 2 0
3
A1 2 0 3
Aluminum oxide, delta (c)

Aluminum oxide, gamma (c)
1978
Aluminum oxide, kappa (el

Aluminum oxide (1)
Sillimanite (e)
Andalusite (e)
Kyanite (c)
Aluminum beryllium oxide (e)
AlUminum monofluoride (g)
1978
Aluminum monofluoride. unipos ion (g)
1978
Al 0
2 3
A1 20 3
A1 2 0 5 Si
Aluminum fluoride oxide (g)
1978
1978
AIF 2 AIF 2 0
AIF 20-
AlUminum difluoride oxide neg ion (g)
1978
AH3
Aluminum trifluoride (c)
1971
AIF3
AlUminum trifluoride (g)
1971
AIF4 -
Tetrafluoroaluminate, unineg ion (g)
1978
AIF 4Li
AIF4Na
Lithium tetrafluoroaluminate (g)
1971
Sodium tetrafluoroaluminate (g)
1971
AlP 6K3
AIF 6Li3
Tripotassium hexafluoroaluminate (c)

Trilithium hexafluoroaluminate (c)
Trilithium hexafluoroaluminate (1)

Cryoli te (e)
1971
1971
Cryoli te
Aluminum
Aluminum
Aluminum
(1)
HI7l
monohydride (g)
monoxyhydride (g)
monohydroxlde (g)
1971
BBe0 2
BBr
BBrCI
BBrC1
2
BBrF
AIRO
AIRO
AIHO+
LATEST ISSUE
1974
tribromide (e)
tribromide (1)
tribromide (g)
monochioride (g)
AlUminum difluoride (g)

Aluminum difluoride, unipos ion (g)
AlF6Li3
AIF 6 Na 3
AIF Na
6 3
Alh
TABLE TITLE
Aluminum nitride (g)

Sodium aluminate (e)
Aluminum monoxide (g)
AIF2
AIF +
2
FILING ORDER
FORMULA
1978
A1 2 0 5 Si
Aluminum difluoride, unineg ion (g)
1978
Aluminum difluoride oxide (g)
1978
AI Z 0 5 Si
AI 6 Be0 10
AleBeO lO
Al SOl3 Si 2
1978
1978
1978
1971
1971
1971
1974
Aluminum beryllium oxide (1)
1974
Mullite (c)
1971
Ar
Ar+
Argon, monatomic (ref st)
1982
Argon, unipos ion (g)
1982
1971
Boron (ref st)
1971
1971
Boron, beta-rhombohedral (e)

Boron (1)
1971
Boron, monatomic (g)
1971
B+
Boron, unipositive ion (g)
1974
Beryllium boron dioxide (g)
1971
1971
1971
Aluminum monohydroxlde, pas ion (g)
1971
AIHO-
Aluminum monohydroxide, neg ion (g)
1971
AIH0 2
Aluminum dioxyhydride (g)

Lithium aluminum hydride (c)
Aluminum monoiodide (g)
1971
AIH4Li
All
Alia
Aluminum triiodlde (c)
1971
1971
1971
BBrF Z
BBrO
BBr Z
BBr 2 Cl
1971
Boron monobromide (g)
1971
Boron bromide chloride (g)
1971
Boron bromide dichloride (g)

Boron bromide fluoride (g)
1971
Boron
Boron
Boron
Boron
bromide difluoride (g)

oxide bromide (g)
dibromide (g)
dibromide chloride (gl
J. Ph), Chem. Ref. Data, Vol. 11, No.3, 1982

1971
1971
1971
1971
1971
701

TABLE TITLE
LATEST ISSUE
FILING ORDER
LATEST ISSUE
TABLE TITLE
FORMULA
BBr F
2
BBrZH
BBr
3
Boron dibromide fluoride (g)
1971
BNa0 2
Sodium metaborate (1)
1974
Boron dibromide hydride (g)
1971
BNa02
Sodium metaborate (g)
1974
Boron tribromide (1)
1971
BO
Boron monoxide (g)
1971
BBr 3
Boron tribromide (g)
B02
Boron dioxide (g)
1971
BCI
Boron monochloride (g)
1971
1971
82-
Boron dioxide. uninegatlve ion (g)
1971
BCl+
HCIF
BCIF
Boron monocbloride, unipos ion (g)
1971
BS
Boron monosulfide (g)
Boron chloride fluoride (g)
1971
BTi
Titanium monoboride (e)
1974
1971
1971
BClO
BCl
2
Boron chloride difluoride (g)
1971
B2
Boron, diatomic (g)
Boron oxide chloride (g)
1971
B2 Be04
B2 Be 3 06
Beryllium diborate (g)
1971
Triberyllium diborate (e)
1971
Boron dichloride (g)
1974
BC1 2 +
BCl Z
Boron dichloride, unipos ion (g)
1974
B2 Cl 4
Boron
dimeric (g)
1971
Boron dichloride, unineg ion (g)
1974
B2F4
Boron difluoride, dimeric (g)
1971
BCl 2 F
Boron dichloride fluoride (g)
1971
1974
Boron dichloride hydride (g)
1971
B F 0
2 4
B2H 4 04
Diboron tetrafluoromonoxide (g)
BCIZE
Boron dihydroxide, dimerie (e)
1971
IlCl
Boron trichloride (g)
1971
13 2 H4 04
Boron dihydroxide, dimeric (g)
1971
BF
Boron monofluoride (g)
1971
B2 H6
Diborane (g)
1971
BFO
Boron oxide fluoride (g)
1971
1971
Boron difluoride (g)
1974
Boron difluoride, unipos ion (g)
1974
B Mg
2
B 0
2
B2 0 2
Magnesium diboride (e)
BF2
BF 2 +
BF 2 -
Boron difluoride, unineg ion (g)
1974
B2 0 3
Boron oxide (e)
1974
BF2H
Difluoroborane (g)
1971
B2 0
Boron oxide (1)
1974
1974
dichloride~
Diboron monoxide (g)
1971
Boron monoxide, dimeric (g)
1971
BF 2 HO
Boron hydroxide difluoride (g)
1971
8 2 3
Boron oxide (g)
BF20
Boron oxide difluoride (g)
1971
B2 0 4 Pb
Lead dlborate (e)
1971
BF3
Boron trifluoride (g)
1971
B2Ti
Titanium diboride (e)
1971
BF4K
Potassium tetrafluoroborate (c)
1971
B2Ti
Titanium diboride (1)
1971
BF4K
Potassium tetrafluoroborate (1)
1971
B 2 Zr
Zirconium diboride (e)
1971
BF4K
HH
HIIO
Potassium tetrafluoroborate (g)
1971
B 2 Zr
Zirconium diboride (1)
1971
Boron monohydride (g)
1971
B C1 0
3
3 3
Boron oxide chloride, trimeric (g)
1971
BoroD hydride oxide (g)
1978
MODofluoroboroxin (g)
1971
HHO+
Boron hydride oxide, unipos ion (g)
1978
B3 FH Z03
B F H0
3
3 2
BHo-
Boron hydride oxide, uoioeg ioo (g)
1978
BH02
Metaborie acid (e)
1971
BH0 2
Metaboric acid (g)
1971
B 3 H3 0 3
Boroxin (e)
1971
BHS
Boron hydrIde sulfide (g)
1978
B H 0
3 3 3
Borodn (g)
1971
BHS+
Boron hydride sulfide, unipos ion (g)
1978
Metaborie acid, trimerie (g)
1971
BH2
Boron dlbydrlde (g)
1971
B3 "306
B3"S N3
Borazine (g)
1971
BH2 02
BoroD dibydroxide (g)
1971
B4 K 207
Dipotassium tetraboron heptaoxlde (c)
1971
BHS
Boron trihydride (g)
1971
B4 K 207
DipotaSSium tetraboron heptaoxide (1)
1971
BH 0
3 S
BH 0
3 3
BH41!:
Boric acid (c)
1971
B4 Li Z07
Dilithium tetraborate (e)
1971
Boric acid (g)
1971
B4 Li Z07
Dilithium tetraborate (I)
1971
Potassium tetrahydroborate (e)
1971
Magnesium tetraboride (e)
1971
BH4L!
Lithium tetrahydroborate (e)
1971
B Mg
4
B4 Na Z 07
Disodium tetraborate (e)
1971
BHilNa
BI
Sodium tetrahydroborate (c)
1971
B4 Na Z07
Disodium tetraborate (1)
1971
Boron iodide (g)
1971
B407Pb
Lead tetraborate (c)
1971
BIZ
Boron diiodide (g)
1971
B5 H9
Pentaborane (1)
1971
BI3
Boron triiodide (g)
1971
B5 H9
Pentaborane (g)
1971
BK02
Potassium metaborate (c)
1974
Dipotassium bexaborate (c)
1971
BK02
Potassium metaborate (1)
1974
BSK2010
BSLi 2 010
Dilitbium hexaborate (c)
1971
BK02
BLi0
Potassium metaborate (g)
1974
B6 Na 2010
Disodium hexaborate (c)
1971
Litbium metaborate (c)
1974
BeOlOPb
Lead hexaborate (c)
1971
BLI02
BLi02
Lithium metaborate (1)
1974
1971
1974
Dipotassium octaborate (1)
1971
BN
Boron nitride (c)
1971
B8 K2 0 13
BSK Z013
BS Li 2 0
Dipotassium octaborate (e)
Lithium metaborate (g)
Dilithium octaborate (e)
1971
BN
Boron nitride (g)
1971
BlOH14
Decaborane (c)
1971
Sodium metaborate (c)
1974
Bl0H14
Decaborane (1)
1971
BNa0
B F 0
3 3 3
B3 F 303
13
Difluoroboroxin (g)
1971
Boron oxide fluoride,
trimeric (c)
1971
Boron oxide fluoride,
trimerie (g)
1971
CHASEETAl.
702

BlO II 14
B 0
Pb 2
lO 17
TABLE TITLE
LATEST ISSUE
FORMULA
FILING ORDER
TABLE TITLE
LATEST ISSUE
Decaborane (g)
1971
BeF 3 Li
Lithium trifluoroberyllate (1)
1974
Dilead deeaborate (e)
1971
BeF 3 Li
Litbium beryllium fluoride (g)
1971
BeF 4Li2
Dilithium tetrafluoroheryllate (e)
1974
1974
1971
Ba
Barium (ref st)
1974
BeY 4Li2
lJa
Barium, alpha-beta-gamma (e)
1974
Bell
Dilithium tetrafluoroberyllate (1)

Beryllium monohydride (g)
Ell
Barium (1)
Barium, monatomic (g)
Bar~um monoQrQmiae ,g)
1974
BeH+
Beryllium monohydride, unipos ion (g)
1971
1974
lleHO
Beryllium monohydroxide (gl
1978
19711
'Bel\()+
Beryllium monohydroxide, pos ion (g)
197B
Barium dibromide (cl
1978
BeH
Beryllium dihydride (g)
1971
Barium dlbromide (1)
1978
BeH 0
2 2
Beryllium dihydroxlde, alpha (c)
1978
Ba
BaBr
BaDr
BaBr
BaBr
Barium dibromide (g)
1978
BeH 2 0 2
Beryllium dihydroxide, beta (e)
1978
Barium monoehloride (g)
1975
Beryllium dihydroxide (g)
1978
Barium dichloride (c)
1975
BeH 0
Z 2
Bel
Beryllium monoid ide (g)
1978
Harium dichloride (1)
1975
Ber 2
Beryllium diiodide (e)
1978
Barium dichloride (g)
1978
Barium mOfiofluoride, unipos ion (g)
1975
Be1 2
BeI
2
BeN
Beryllium diiodide (1)
Barium monofluoride (g)
1975
1975
Beryllium diiodide (g)

Beryllium nitride (g)
1978
1971
Barium difluoride (c)
1975
BeO
Beryllium oxide,alpha (c)
1978
Barium difluoride (1)
1975
BeO
Beryllium oxide,beta (c)
1978
BeO
BeO
Beryllium oxide (1)

Beryllium oxide (g)
1978
Be0 S
4
Be0 4 S
Beryllium sulfate, alpha (e)
1971
Beryllium sulfate, beta (e)
1971
Beryllium sulfate, gamma (c)
1971
Beryllium tungstate (e)

Beryllium monosulfide (e)
1971
Beryllium monosulfide (g)
1982
BaCl
BaC1
BaC1
BaC1
BaF
BaF+
BaF 2
BaF 2
BaF 2
Barium difluoride (g)
1975
!lallO
Barium monohydroxide (g)
1978
llallO+
Barium monohydroxide, unlpos ion (g)
1978
BaH 0
2 2
Ball 0
2 2
llaH 0 2
2
BaI
Barium dihydroxide, alpha (e)
1978
Barium dihydroxide (1)
1978
Barium dihydroxide (g)
1978
Barium monoiodide (g)
1978
Be0 S
4
Be0 11'
4
BeS
BaI
Barium diiodide (e)
1978
BeS
2
Ba1 2
Barium diiodide (1)
1978
Be Z C1
Barium diiodide (g)
1978
BaO
Barium oxide (e)
1978
BaO
Barium oxide (1)
1978
BaO
Barium oxide (g)
1978
!laS
Barium monosulfide (e)
1982
BaS
Barium monosulfide (g)
1982
BaI
1978
1982
Beryllium dichloride, dimeric (g)
1971
Dibery1lium oxide difluoride (g)
1971
Be 0
2
Be 0
2 2
Be204Si
Be N
3 2
Be N
Dibery1lium oxide (g)
1971
Beryllium oxide, dimeric (g)
1971
Beryllium orthosilieate (c)

Beryllium nitride, alpha (e)
1971
1971
Beryllium nitride (1)
1971
lle 0
3 3
Beryllium oxide, trimeric (g)
1971
Be404
Be 0
5 5
Be 0
6 6
Beryllium oxide, tetrameric (g)
1971
Beryllium oxide. pentameric (g)
1971
Beryllium oxide, hexamer1c (g)
1971
4
Be Z F 2 0
3 2
Be
Beryllium (ref st)
1971
Be
Beryllium (c)
1971
Be
Beryllium (1)
1971
Be
Beryllium, monatomic (g)
1971
Be+
Beryllium, unipositive ion (g)
1971
Br
Bromine, monatomic (g)
1978
BeBr
Beryllium monobromide (g)
1978
BrCa
Calcium monobromide (g)
1978
Beryllium dibromide (c)
1978
BrCI
Bromine monochloride (g)
1971
Beryllium dihromide (g)
BrF
BrF
Bromine monofluoride (g)
1971
Bromine trifluoride (g)
1971
BrF
BeBr
BeBr
BeCl
Beryllium monochloride (g)
1978
1971
BeCl+
Beryllium monochloride, pos ion (g)
1971
1971
Beryllium chloride fluoride (g)
1971
5
BrFSS
Bromine pentafluoride (g)
BeCIF
Sulfur bromide pentafluorlde (g)
1982
BeC1
Beryllium dichloride, alpha (e)
1971
BrH
Hydrogen bromide (g)
1971
Beryllium dichloride, beta (c)
1971
BromosU .. lle (g)
1982
Beryllium dichloride (1)
1971
Ammonium bromide (c)
1971
Beryllium dichloride (g)

Beryllium monofluoride (g)
1971
1974
BrH Si
3
Brll N
4
Brllg
Mercurous bromide (g)

Iodine mOllobromlde (g)
1971
1971
Beryllium difluoride (c)
1971
BrK
Potassium bromide (c)
1971
Beryllium difluoride (1)
1971
BrK
Potassium bromide (1)
1971
Beryllium difluoride (g)
1971
BrK
Potassium bromIde (g)
1971
LithIum trifluoroberyllate (c)
1974
BrL1
Lithium bromide (c)
1971
BeC1
BeCl
BeC1
2
2
BeF
BeF
BeF
BeF
2
2
2
BeF Li
3
BrI

703

TABLE TITLE
LATEST ISSUE
FORMULA
FILING ORDER
TABLE TITLE
LATEST ISSUE
BrLi
Lithium bromide (1)
1971
Br3Ti
Titanium tribromide (g)
1971
BrLi
Lithium bromide (g)
1971
Br Zr
3
Zirconium tribromide (c)
1971
BrMg
Magnesium monobromide (g)
1978
Br Zr
3
Zirconium tribromide (.g)
1971
BrN
Nitrogen bromide (g)
1971
Iron dibromide, dimeric (g)
1971
BrNO
BrN ..
BrNa
Nitrosyl bromide (g)
1971
Br 4FeZ
Br Pb
Lead tetrabromide (g)
1975
Sodium bromide (e)
1971
Sodium bromide (1)
1971
BrNa
Sodium bromide (g)
1971
BrP
Phosphorus monobromide (g)
1971
BrPb
Lead monobromide (g)
1975
BrSi
Silicon monobromide (g)
1982
BrSr
Strontium monobromide (g)
1978
BrT!
Titanium monobromide (g)
1971
BrW
Tungsten monobromide (g)
1971
BrZr
Zirconium monobromide (g)
1971
Br
Bromine (ref st)
1971
Br
Bromine (1)
1971
Bromine, diatomic (g)
Silicon tetrabromide (1)
1982
Silicon tetrabromide (g)
1982
Br Ti
4
Titanium tetrabromide (c)
1971
Br 4 Ti
Titanium tetra bromide (1)
1971
Br Ti
4
Br Zr
4
Titanium tetrabrom1de (g)
1971
Zirconium tetrabromide (c)
1978
Br 4 Zr
Br Nb
5
Zirconium tetrabromide (g)
1978
Niobium pentabromide (c)
1978
Br Si
4
Br Si
Br Nb
5
Br Nb
5
Niobium pentabromide (1)
1978
Niobium pentabromide (g)
1978
Tungsten pentabromide (c)
1971
Tungsten pentabromide (1)
1971
Tungsten pentabromide (g)
1971
1971
BrSW
BT5W
Br 5 W
Br6\11
Tungsten hexabromide (c)
1971
Calcium dibromide (c)
1978
Br W
Tungsten hexabromide (g)
1971
Calcium dibromide (1)
1978
2
Br Fe
2
Calcium dibromide (g)
1978
Carbon (ref 8t)
1982
Iron dibromide (c)
1971
Carbon, monatomic (g)
1982
Br 2 Fe
Iron dibromide (1)
1971
C+
Carbon, unipostive ion (g)
1982
Br 2 Fe
Iron dibromide (g)
1971
C-
Carbon, uninegative ion (g)
1982
Br 2 H2 Si
Br 2 Hg
Dibromosilane (g)
1982
CAl
Aluminum
1971
Mercuric bromide (e)
1971
CB
Boron carbide (g)
Br Hg
2
Br Hg
Mercuric bromide (1)
1971
CB 4
Tetraboron monocarbide (c)
1971
Mercuric bromide (g)
1971
CB 4
Tetraboron monocarbide (1)
1971
Br 2 Hg 2
Mercurous bromide (e)
1971
CBeZ
Beryllium carbide (c)
1971
Br K
2 2
Br 2Li2
Br Mg
Potassium bromide. dimeric (g)
1971
CBeZ
Beryllium carbide (1)
1971
Lithium bromide, dimeric (g)
1971
CBr
Carbon monobromide (g)
1971
Br
Br Ca
2
Br Ca
2
Br Ca
carbide (g)
1971
Magnesium dibromide (c)
1978
CBrF 3
Bromotrifluoromethane (g)
1971
Br 2 Mg
Br 2 Mg
Magnesium dibromide (1)
1978
CBrN
Cyanogen bromide (g)
1971
Magnesium dibromide (s)
1978
CBr 4
Carbon tetrabromide (g)
1971
Br Mg+
2
Ilr Na
2
2
Magnesium dibromide. unipos ion (g)
1978
CCI
Carbon monochloride (g)
1971
Sodium bromide, dimeric (g)
1971
CClFO
Carbonyl chlorofluoride (g)
1971
Br 2 Pb
Lead dibromide (c)
1975
CClF 3
Chlorotrifluoromethane (g)
1971
Br Pb
2
llr Pb
Lead dibromide (I)
1975
Cyanogen chloride (g)
1971
Lead dibromide (s)
1975
CClN
CClO
Carbonyl monochloride (g)
1971
Silicon dibromide (g)
1982
CC1 2
Carbon dichloride (g)
1971
Strontium dibromide (c)
1978
CCl 2 F 2
Diehlorodlfluoromethane (g)
1971
Strontium dibromide (1)
1978
CC1 2 0
Carbonyl Chloride (g)
1971
Strontium dibromide (g)
1978
CC1 3
Trichloromethyl (g)
1971
2
Br 2 Ti
Br 2 Zr
Br 2 Zr
Br 2 Zr
Titanium dibromide (c)
1971
CC1 3 F
Trichlorofluoromethane (g)
1971
Titanium dibromide (g)
1971
CCI 4
Carbon tetrachloride (g)
1971
Zirconium dibromide (e)
1971
CCuN
Cuprous cyanide (c)
1974
Zirconium dibromide (1)
1971
CF
Carbon monofluoride (g)
1971
Zirconium dibromide (g)
1971
CF+
Carbon monofluoride, unlpos ion (g)
1974
Br 3 HSl
Br 0 p
3
Br P
3
Tribromosilane (g)
1982
CFN
Cyanogen fluoride (g)
1971
Phosphoryl bromide (g)
1971
CFO
Carbonyl monofluoride (g)
1971
Phosphorus tribromide (g)
1971
CF 2
Carbon difluoride (g)
1971
BT 3 PS
Thiophosphoryl bromide (g)
1971
CF 2 +
Carbon difluoride, unipos ion (g)
1974
Ilr S i
3
ilT3Ti
Silicon tribromide (g)
1982
CF 2 0
Carbonyl fluoride (g)
1971
Titanium tribromide (c)
1971
CF
Trifluoromethyl (g)
1971
Br 2 Si
Br 2 Sr
Ilr 2 Sr
llr 2 Sr
Br Tl
704
CHASEETAl.
JANAF THERMOCHElIICAL TABLES -
FOKMULA
LATEST ISSUE
TABLE TITLE
FORMULA
FILING ORDER
LATEST ISSUE
TABLE TITLE
CF +
3
CF31
CF
4
CF ()
Trifluorometbyl, unipos ion (g)
1974
CP
Carbon pbosphide (g)
1971
Trifluoriodometbane (g)
1971
cs
Carbon monosulfide (g)
1982
Carbon tetrafluoride (g)
1911
CS 2
Carbon disulfide (g)
1982
Trifluorometbyl bypofluorite (g)
1971
CSi
Silicon carbide, alpha (e)
1971
CFSS
CF3-SF5 (g)
1982
CSi
Silicon carbide, beta (e)
1971
CK
CH+
Methlylidyne (g)
1971
CSi
Silicon carbide (g)
1971
Methylldyne, unipositive ion (g)
1914
C51
CH.Cl
Monochloromethylene
1911
2
eTa
Disilicon carbide (g)

~c)
191:'1
1975
CHCIF
~g)
Tantalum monocarbide
1971
Chlorodlfluoromethane (g)
1911
CTa
Tantalum monocarbide (1)
CHC1 F
Diehlorofluorometbane (g)
1971
CTi
Titanium carbide (e)
1971
CHC1
Chloroform (g)
1971
CTi
Titanium carbide (1)
1971
CIlF
Monofluorometbylene (g)
1971
CZr
Zirconium carbide (c)
1971
CHFO
Formyl fluoride (g)
1971
CZr
Zirconium carbide (1)
1971
CHF
Trifluoromethane (g)
Hydrogen cyanide (g)
1971
1971
1971
1974
Di~eric
1971
CHO
Formyl (g)
1974
Beryllium carbide (g)
1971
CHO+
2
C2 C2 Be
Carbon, diatomic (g)
Hydrogen isocyanate (g)
Formyl, unipositive ion (g)
1974
Dlchloroacetylene (g)
1971
CliP
C2 C1 2
Metbinophosphide (g)
1971
Tetrachloroethylene (g)
1971
CH
Methylene (g)
1975
Hexachloroethane (g)
1971
Chlorofluoromethane (g)
1971
C Cl
2 4
C C1
2 6
C2 Cr
T~ichromium
1975
Dichloromethane (g)
1971
C 2 '"2
Difluoroacetylene (g)
1911
Difluoromethane (g)
1971
C2 F 3 N
Trifluoroacetonitrile (g)
1971
CH20
Formaldehyde (g)
1971
C F
Z 4
Tetrafluoroethylene (gl
1971
CH
Methyl (g)
1971
Hexafluoroethane (g)
1971
CH 3Cl
Methyl chloride (g)
1974
C F
2 6
C l!
CH C1 Si
3 3
Cll F
3
CH 3 F 381
Trichloromethylsilane (g)
Fluoro~ethane
CHN
CIINO
CH ClF
2
CH C1
2
2
C1I F
2 2
ClI q
CIN
CKN
CKtl
CKN
CK 0
2 3
CK 0
2 3
CLi 0
2 3
CLi 0
2 3
C!Ig0
3
carbon, uninegative ion (g)
dicarbide (c)
CCIl radical (g)
1971
1971
2
C2 11Cl
Chloroacetylene (g)
1971
1971
C2 HF
Monofluoroacetylene (g)
1971
Trifluoromethylsilane (g)
1971
Acetylene (g)
1971
Methane (g)
Cyanogen iodide (g)
1971
C2 H2
C2 H4
Ethylene (g)
1971
1971
C H 0
2 4
Ethylene oxide (g)
1971
Potassium cyanide (c)
1971
Potassium cyanide, dimeric (g)
1971
Potassium cyanide (1)
1911
Potassium cyanide (g)
1911
Potass! UfJ carbonate (c)
1971
C K N
2 2 2
C Li
2
Z
C Mg
2
C2 N
Potassium carbonate (1)
1971
C2 N2
(g)
Lithium carbide (e)
1971
Magnesium carbide (e)
1971
CNC radical (g)
1971
Cyanogen (g)
1971
Lithium carbonate (e)
1971
C2 N 2 Na 2
Sodium cyanide, dimeric (g)
1971
Lithium carbonate (1)
1971
C2 0
C2 Si
CCO radical (g)
1971
Silicon dicarblde (g)
1971
Carbon, triatomic (g)
1971
1971
Magnesium carbonate (e)
1971
CN
Cyano (g)
1971
CN~
Cyano, unipositive ion (g)
1974
Tetraluminum tricarbide (c)
CN-
Cyano, uninegative ion (g)
1974
C3 A11
C3 Cr 7
Heptachromium tricarbide (c)
1975
CNNa
30dium cyanide (c)
1971
C Mg
3
2
Magnesium carbide (e)
1971
CNNa
Sodium cyanide (1)
1971
1971
Sodium cyanide (g)
1971
Carbon,
1971
CNO
NCO radical (g)
1974
C302
C
4
C4 H12 Si
Carbon suboxide (g)
CNNa
Tetramethylsllane (g)
1971
CN
CNN radical
(g)
1971
C4 N2
Carbon subnitride (g)
1971
C4 Ni0
4
C4 Ni0
4
C5
Nickel tctracarbonyl (1)
1982
Nickel tetracarbonyl (g)
1982
Carbon, pentatomic (g)
1971
C Fe0
5
5
C Fe0
5
5
Iron pentacarbonyl
(1)
1982
Iron pent.carbonyl (g)
1982
C Cr 23
6
Chromium carbide (c)
1975
Ca
Calcium (ref st)
1971
Ctl
2
CNa203
CNa 0
2 3
CO . 9 !lNb
CO
NCN radica 1 (g)
1974
Sodium carbonate (e)
1971
Sodium carbonate (1)
1971
Niobium monocarbide
(e)
1975
Carbon monoxide (g)
1971
COo
Carbon oxysulfide (e)
1971
CO
Carbon dioxide (g)
1971
Carbon dioxide, uninegative ion (g)
1971
CO 2
tetratomic (g)

705

JANAF THERMOCHE:MICAL TAllLES -
LATEST ISSUE
TABLE TITLE
FORMULA
FORMULA
FILING ORDER
LATEST ISSUE
TABLE: TITLE
1971
Ca
Calcium, alpha (cl
1971
CIHg
Mercurous chloride (g)
Ca
Calcium, beta (e)
1971
ClI
Iodine roonochloride (e)
1971
Ca
Calcium (I)
1971
CII
Iodine roonochloride (I)
1971
1971
ClI
Iodine monochloride (g)
1971
1974
elK
Potassium chloride (c)
1971
Cn
Calcium (g)
Ca+
Calcium, unipositive
CaCl
Calcium monochloride (g)
1971
CIK
Potassium chloride (1)
1971
CaCl
Calcium chloride (c)
1971
CIK
Potassium chloride (g)
1971
Calcium chloride (1)
1971
CIK0
Potassium perchlorate (c)
1971
Calcium chloride (g)
1971
CILi
Lithium chloride (c)
1971
Calcium monofluoride (g)
1971
ClLi
Litbium chloride (I)
1971
CaCl
CaCl
2
2
CaF
ion
(g)
Calcium difluoride (c)
1971
CILi
Lithium chloride (g)
1971
CaF
2
2
Calla
Calcium difluoride (I)
1971
CILlO
Lithium oxychloride (g)
1971
CaP
Calcium difluoride (g)
CILlO4
Lithium perchlorate (c)
1971
Calcium monohydroxide (g)
1971
1978
CILlO
CaIlO+
Calcium monobydroxlde, unipos ion (g)
1978
CIMg
Lithium perchlorate (1)

Magnesium monochloride (g)
1971
1971
CaP
CaH 0
2 2
Calcium dibydroxide (el
1978
CIMg+
Magnesium monochloride, pas ion (g)
1971
Cali 0
2 2
Calcium dihydroxide (g)
1978
CINO
Nitrosyl chloride (g)
1975
Cal
Calcium monoiodide (g)
1978
CIN0
Nitryl chloride (g)
1971
Cal
Calcium diiodide (e)
1978
CINa
Sodium chloride (e)
1971
Calcium diiodide (I)
1978
CINa
Sodium chloride (I)
1971
Sodium chloride (g)
1971
1971
1982
CaI
CaI
Calcium diiodide (g)
1978
ClNa
CaO
Calcium oxide (e)
1975
ClNa0
CaO
Calcium oxide (I)
1975
CINi
Sodium perchlorate (c)

Nickel monochloride (g)
CaO
Calcium oxide (g)
1978
CIO
Chlorine monoxide (g)
1971
CaS
Calcium monosulfide (c)
1982
CIOTi
Titanium oxychloride (g)
1971
CaS
Calcium monosulfide (g)
1982
C10
Chlorine dioxide (g)
1971
Ca
Calcium, diatomic (g)
1978
CIP
Phosphorus monochloride (g)
1971
CIPb
Lead monochloride (g)
1975
Cl
Chlorine, monatomic (g)
1974
ClPb+
Lead monochloride.
1975
Cl+
Chlorine, unipositive ion (g)
1911
CIS
Sulfur monochloride (g)
1982
CI-
Chlorine, uninegative ion (g)
1971
ClS
Chlorosulfanyl radical (g)
CICo
Cobalt monochloride (s)
1975
2
CISi
Silicon monochloride (g)
1982
1982
unipos ion (g)
CICs
Cesium chloride (c)
1971
CISr
Strontium monochloride (g)
1975
CICs
Cesium chloride (I)
1971
CITi
Titanium monochlorlde (g)
1971
CICs
Cesium chloride (g)
1971
CIW
Tungsten monochloride (s)
1971
ClCu
Copper mODochloride (c)
1971
ClZr
Zirconium monochloride (g)
1971
ClCu
Copper monochloride (I)
1971
CICu
Copper monochloride (g)
1971
C1
Chlorine, diatomic (ref st)
1971
CID
Deuterium chloride (g)
1982
CIF
Chlorine monofluoride (g)
1982
C1 Co
2
C1 Co
2
CJ 2 Co
CIFLi
Lithium chlorofluoride (g)
1971
CIPMg
Magnesium chloride fluoride (g)
1971
CIF0 S
2
Clf0
Sulfuryl chloride fluoride (g)
1974
Perchloryl fluoride (g)
1911
ClP 0P
2
ClP3
Phosphoryl difluorochloride (g)
1971
Cohalt dichloride (c)
1975
Cobalt dichloride (1)
1975
Cobalt dichloride (g)
1978
Cl Cs
2 Z
Cl 2 Cu
Cesium chloride, dimeric (g)
1971
Copper dichloride (c)
1971
Cl FOP
2
CI 2 Fe
Pbospboryl fluorodichloride (g)
1971
Iron dichloride (c)
1974
1974
Chlorine trifluroide (g)
1971
C1 2 Fe
Iron dichloride (1)
Cblorotrifluorosilane (g)
1971
C1 2 Fe
Iron dichloride (g)
1974
Chlorine pentafluoride (g)
1971
C1 2 1i 2 S1
Dichlorosilane (g)
1982
Sulfur chloride pentafluoride (g)

Iron monocbloride (g)
1982
C1 2 lig
Mercuric chloride (c)
1971
CIFe
1971
Mercuric chloride (1)
1971
Cill
Hydrogen chloride (g)
1971
C1 Hg
2
C1 2 Hg
Mercuric chloride (g)
1971
CIllO
Hydrogen oxychloride (g)
1971
Mercurous chloride (e)
1971
Cl1l Si
3
CIH N
4
CIH N0
4 4
Chlorosilane (8)
1982
C1 Hg
2
2
C1 2 K2
Potassium chloride, dimeric (g)
1971
Ammonium chloride (c)
1971
Lithium chloride, dlmeric (g)
1971
Ammonium perchlorate (c)
1971
C1 Li
2 2
C1 11g
2
lIagnesium dichloride (c)
1971
ClP Si
3
CIP
5
C1F5s
J. Phys. Chem. Ref. Data, Vol. 11, No. 3,1982
106
CHASE ET AL.
JANAF THERMOCHEMICAL TABLES -
,'ORMULA
TABLE TITLE
LATEST ISSUE
FORMULA
FILING ORDER
TABLE TITLE
LATEST ISSUE
C1 2 Mg
C1 2 Mg
C1 2 MoOZ
C1 2 Na 2
C1 2 Ni
Magnesium dichloride (1)
1971
C1 4 0W
Tungsten Qxytetracbloride (1)
1971
Magnesium dichloride (g)
1971
Tungsten oxytetrachloride (g)
1971
Molybdenum dioxydicbloride (g)
1971
C1 0W
4
C1 4 Pb
Lead tetrachloride (g)
1975
Sodium chloride, dimeric (g)
1971
Silicon tetrachloride (g)
1914
Nickel dichloride (el
1982
C1 Si
4
C1 4 Ti
Titanium tetracbloride (g)
1971
Cl Ni
Nickel dichloride (1)
1982
Titanium tetrachloride (c)
1971
C1 2 Ni
Nickel dichloride (g)
1982
Cl Ti
4
C1 4 Ti
Titanium tetrachloride (1)
1971
CIZO
Dichlorine monoxide (g)
1971
Tungsten tetrachloride (c)
1971
C1 2 0Ti
C1 4 W
Titanium oxydichloride (g)
1971
C1 4 W
Tungsten tetrachloride (g)
1971
CIZOZS
Sulfuryl cbloride (g)
1974
C1 4 Zr
ClZOZW
Tungsten dioxydichloride (c)
1971
C1 4 Zr
Zirconium tetrachloride (c)

Zirconium tetrachloride (g)
1978
1978
C1 2 0 2 W
C1 2 Pb
Tungsten dioxydichloride (g)
1971
Cl 5 Mo
Molybdenum pentachloride (el
1971
Lead dichloride (e)
1975
CI Mo
Molybdenum pentachlorlde (1)
1971
CI Pb
Lead dichloride (1)
1975
C1 5 Mo
Molybdenum pentachlortde (g)
1971
Cl Pb
Lead dichloride (g)
1975
C1 5 Nb
Niobium pentachloriae (e)
1978
CI Pb+
Lead dichloride, unipos ion (g)
1975
Cl 5 Nb
Niobium pentachloride (I)
1978
Sulfur dichloride (1)
1982
Cl 5 Nb
Niobium pentachloride (g)
1978
Sulfur dichloride (g)
1982
Cl 5 P
Phosphorus pentachloride (g)
1971
Sulfur dichloride, unipos ion (g)
1982
Tantalum pentachloride (c)
1978
Dichlorodisulfane (1)
1982
C1sTa
C1 5 Ta
Tantalum pentachloride (1)
1978
1978
2
CIZS
Cl S
2
CI S+
CI S
2 2
Cl S
Z 2
CI Si
Dichlorodisulfane (g)
1982
Cl Ta
Tantalum pentachloride (g)
2
Cl Sr
2
Silicon dichloride (g)
1982
CI5W
Tungsten pentachloride (e)
1971
Strontium dichloride (c)
1975
C1 5 11'
Tungsten pentachloride (I)
1971
Cl Sr
Strontium dichloride (1)
1975
C1 \\,
Tungsten pentachloride (g)
1971
CIZSr
Strontium dichloride (g)
1975
Cl e Fc 2
Iron trichloride. dimeric (g)
1971
CIZTi
Titanium dichloride (c)
1971
C1 Mo
6
Molybdenum hexachloride (c)
1971
CIZTi
Titanium dichloride (g)
1971
C1 6 Mo
Molybdenum hexachloride (g)
1971
C1 W
2
C1 11'
Tungsten dichloride (c)
1971
CIGW
Tungsten hexachloride, alpha (c)
1971
Tungsten dichloride (g)
1971
CI6W
Tungsten hexachloride, beta (c)
1971
CIZZr
Zirconium dichloride (c)
1971
CleW
Tungsten hexachloride (1)
1971
Cl 2 Zr
Zirconium dichloride (1)
1971
CISII'
Tungsten hexachloride (g)
1971
Cl lO W2
Tungsten pentachloride, dimeric (g)
1971
Cl 2 Zr
Zirconium dichloride (g)
1971
CI Co
3
C1 Cu
3 3
CI FSi
3
C1 Fe
Cobalt trichloride (g)
1975
C1 3 Fe
Cl Fe
3
C1 HSi
3
Cl 3 Li 3
Cl 0p
3
C1 P
3
C1 PS
3
Cl S!
3
Cl Tl
3
Cl Ti
3
C1 Zr
3
Cl Zr
3
C1 Co
4 2
Cl Fe
4
C1 Mg
4 Z
Cl Mo
4
Cl hlo
4
C1 Mo
4
Cl 0W
4
Copper monocbloride, trimeric (g)
1971
Co
Cobal t
(ref st)
1971
Trichlorofluorosilane (g)
1971
Co
Cobal t
(c)
1971
Iron trichloride (c)
1971
Co
Cobal t
(l)
Iron trichloride (1)
1971
Co
Cobalt, monatomic (g)
1971
1971
1971
Iron trichloride (g)
1971
Co+
Cobalt, unipositive ion (g)
Trichlorosilane (g)
1982
COF Z
Cobalt difluoride (c)
1971
Lithium chloride, trimeric (g)
1971
CoF 2
Cobalt difluoride (I)
1971
197!
Phosphoryl chloride (g)
1971
CoF 2
Cobalt difluoride (g)
Phosphorus trichloride (g)
1971
CoF 3
Cobalt trifluoride (c)
1974
Thiophosphoryl chloride (g)
1971
CoO
Cobalt oxide (c)
1974
Silicon trichloride (g)
1982
Co0 4 S
Cobalt sulfate (e)
1974
Titanium trichloride (c)
1971
Co 0
3 4
Tricobalt tetraoxide (c)
1974
Titanium trichloride (g)
1971
Zirconium trichloride (c)
1071
Cr
Chromium (ref st)
1975
Zirconium trichloride (g)
1971
Cr
Chromium (c)
1975
Cobalt dichloride, dimcric (g)
1975
Cr
Chromium (1)
1975
Iron dichloride, dimeric (g)
1974
Cr
Chromium, monatomic (g)
1975
Magnesium dichloride, dimeric (g)
1911
CrN
Chromium mononitride (c)
1975
Molybdenum tetrachloride (c)
1971
CrN
Chromium mononitride (g)
1975
Molybdenum tetrachloride (1)
1971
CrO
Chromium monoxide (g)
1915
Molybdenum tetrachloride (g)
1971
cr0
Tungsten oxytetrachloride (c)
1911
Cr0
2
3
Chromium dioxide (g)
1975
Chromium trioxide (g)
1975

707

JANAF THERMOCHEMICAL TABLES ,'ORMULA
TABLE TITLE
Chromium subnitride (e)
LATEST ISSUE
1975
Dichromium trioxide (e)
1975
Dichromium trioxide (1)
1975
FORMULA
FILING ORDER
TABLE TITLE
LATEST ISSUE
D2-
Deuterium, diatomic, unlneg ion (g)
1982
D2N
Dideutero-amidogen (g)
1982
D2N2
Cis-dldeutero-diimide (g)
1982
D20
Dldeutero-water (g)
1982
Cs
Cesium (ref 8t)
1971
D2S
Deuterium sulfide (g)
1982
Cs
Cesium (e)
1971
D3 N
Trideutero-ammonia (g)
1982
Cs
Cesium (1)
1971
Cs
Cs+
Cesium, monatomic (g)
1971
1974
e-
Electron gas (ref st)
1982
Cesium, unipositive ion (g)
CsF
Cesium fluoride (e)
1971
Fluorine, monatomic (g)
1971
CsF
Cesium fluoride (1)
1971
F-
fluorine,
1974
CsF
Cesium fluoride (g)
1971
FFe
Iron monofluoride (g)
1971
CsHO
Cesium hydroxide (e)
1974
FH
Hydrogen fluoride (g)
1982
uninegative ion (g)
CsHO
Cesium hydroxide (1)
1974
FHO
Hypofluorous acid (g)
1975
CsHO
Cesium hydroxide (g)
1974
FH03S
Fluorosulfuric acid (g)
1!l74
FH Si
3
FHg
Fluorosilane (g)
Mercurous fluoride (g)
1978
1971
CsHO+
Cesium hydroxide, unipos ion (s)
1974
CsO
Cesium monoxide (g)
1971
CS Z
CS F 2
2
Cesium, diatomic (g)
1971
FI
Iodine monofluoride (g)
1971
Cesium fluoride, dlmerie (g)
1971
FK
Potassium fluoride (e)
1971
Cs~HZ02
Cesium hydroxide, dlmeric (g)
1974
FK
Potassium fluoride (I)
1971
CsZO
Dicesium monoxide (g)
1971
FK
FLi
Potassium fluoride (g)

Lithium fluoride (e)
1971
1971
Cu
Copper (ref 8t)
1982
FLi
Lithium fluoride (1)
1971
Cu
Copper (c)
1982
FLi
Lithium fluoride (g)
1971
Cu
Copper (1)
1982
FLiO
Lithium hypofluorite (g)
1971
Cu
Copper, monatomic (g)
1982
FMg
Magnesium monofluoride (g)
1978
Cu+
Copper, unipositive ion (g)
1982
FMg+
Magnesium monofluoride, pas ion (g)
1978
CuF
Copper monofluoride (e)
1982
FN
Nitrogen monofluoride (g)
1971
CuF
Copper monof1uoride (g)
1982
FNO
Nitrosyl fluoride (g)
1971
CuF 2
Copper difluoride (e)
1982
FNO
Nitryl fluoride (g)
1971
CuF
Copper difluoride (1)
1982
FN0
Fluorine nitrate (g)
1971
CuF 2
Copper difluoride (g)
1982
FNa
Sodium fluoride (c)
1971
CuH 0
2 Z
Copper dihydroxide (e)

Copper monoxide (e)
Sodium fluoride (1)

Sodium fluoride (g)
1971
1971
Copper monoxide (g)
1971
1982
1982
FNa
CuO
CuO
FO
Fluorine monoxide (g)
1971
Copper sulfate (e)
1971
FOTi
Titanium oxyfluoride (g)
1971
Copper, diatomic (g)
1971
F02
Monof1uorine dioxide (g)
1971
Cuzo
Dicopper monoxide (c)
1982
FP
Phosphorus monofluoride (g)
1982
CUZO
Cu 0 S
2 5
Dicopper monoxide (1)
1982
FP+
Phosphorus mODofluor1de, pcs ion (g)
1982
Copper oxide sulfate (el
1971
FP-
Phosphorus monofluoride, neg ion (g)
FPS
Phosphorus thiofluoride (g)
1982
1971
FPb
FS
Lead monofluoride (g)
Cu0 S
4
Cu z
IJ
Deuterium, monatomiC (g)
D+
Deuterium, unipositive ion (g)
1982
1982
D-
Deuterium, uninegative ion (g)
1982
DF
Deuterium fluoride (g)
1982
DR
DR+
Deuterium hydride (g)
1982
Deuterium hydride, unipos ion (g)
DR-
Deuterium hydride, unineg ion (g)
ORO
FNa
Sulfur monofluoride (g)
1975
1978
FS+
Sulfur monofluoride, unipos ion (g)
1978
FS-
Sulfur monofluoride, uniDcg iOD (g)
1982
FSi
Silicon monofluoride (g)
1982
1982
FSr
Strontium monofluoride (g)
1975
1982
FSr+
Strontium monofluoride, unlpoB (g)
1975
Monodeutero-water (g)
1982
FTi
Titanium monofluoride (g)
1971
DN
Deutero-imidogen (s)
1982
FW
Tungsten monofluoride (s)
1971
DO
Deutero-hydroxyl (g)
FZr
Zirconium monofluoride (g)
1971
DS
Sulfur monodeuterids (g)
1982
1982
Fluorine, diatomic (ref Bt)
1982
Deuterium, diatomic (ref at)
1982
Iron difluoride (e)
1971
Deuterium, diatomic, unipos ion (g)
1982
Iron difluoride (I)
1971
CHASE ET Al.
708
LATEST ISSUE
TABLE TITLE
FORMULA
FILING ORDER
TABLE TITLE
LATEST ISSIJE
Phosphorus trifluoride (g)
1971
Thlophosphoryl fluoride (g)
1971
1974
FSP
FSPS
FSS
Sulfur trifluoride (g)
1982
Hydrogen fluoride, dlmerie (g)
1982
F3 8 +
Sulfur trifluoride, unipos ion (g)
1982
Difluorosilane (g)
1978
1'3 8 -
Sulfur trifluoride, unineg ion (g)
1982
F Hg
2
F Hg
2
Mercuric fluoride (c)
1971
F Si
3
Silicon trifluoride (g)
1982
Mercuric fluoride (1)
1971
F3 Ti
Titanium trifluoride (e)
1971
F Hg
2
Mercuric fluoride (g)
1971
F3 Ti
Titanium trifluoride (g)
1971
F Hg
Z
2
Mercurous fluoride (c)
1971
FSZr
Zirconium trifluoride (c)
1971
F2 KF2K2
F2 LiF2 Li Z
Potassium difluoride, neg ion (g)
1971
FSZr
Zirconium trifluoride (g)
1971
Potassium fluoride, dimerie (g)
1971
F4 H4
Hydrogen fluoride cyclic tetramer (g)
1982
Litbium difluoride, neg ion (g)
1971
1978
1971
F Mg
4
2
F MoO
4
Magnesium difluoride, dimeric (g)
Lithium fluoride, dimeric (g)
Molyhdenum oxytetrafluoride (g)
1971
FZMg
Magnesium difluoride (c)
1978
F4N2
Tetrafluorohydrazine (g)
1971
FZhlg
Magnesium difluoride (1)
1978
F4 0W
Tungsten oxytetrafluoride (c)
1914
F Mg
2
Magnesium difluoride (g)
1978
Tungsten oxytetrafluoride (1)
1974
F Mg+
2
Magnesium difluoride, unipos ion (s)
1978
F 0W
4
F 0W
4
Tungsten oxytetrafluoride (g)
1974
F2N
Nitrogen difluoride (g)
1971
F 4 Pb
Lead tetrafluoride (g)
1975
F N
2 Z
F N
2
Oifluorodiazine, eis- (g)
1971
F4 S
Sulfur tetrafluoride (g)
1978
Difluorodiazine, trans- (s)
1971
F S+
4
Sulfur tetrafluoride, unipos ion (g)
F2 NaFZNa Z
Sodium difluoride,
1971
F4 S-
Sulfur tetrafluoride, unineg ion (g)
1982
1982
1971
F 4 Si
Silicon tetrafluoride (g)
1978
FZO
Oxygen difluoride (g)
1971
F4 Ti
Titanium tetrafluoride (e)
1971
F 0S
2
F 0Si
2
FZOTi
Tbionyl fluoride (g)
1974
F4 Ti
Titanium tetrafluoride (g)
1971
Silicon oxydifluoride (g)
1971
Zirconium tetrafluoride (c)
1978
Titanium oxydifluoride (g)
1971
F4 Zr
F4 Zr
Zirconium tetrafluoride (g)
1978
FZOZS
f P
2
F P+
Sulfuryl fluoride (g)
1974
F5 H5
Hydrogen fluoride cyclic pentamer (g)
1982
Phosphorus difluoride (g)
1982
F5 1
Iodine pentafluorlde (g)
1971
Phosphorus difluoride, pas ion (g)
1982
F P
5
Phosphorus pentafluoride (g)
1971
FZP-
Phosphorus difluoride,
1982
1982
Lead difluoride,alpha (e)
1975
FZPb
Lead difluoride,beta (e)
1975
F5 S
F S+
5
F S5
Sulfur pentafluoride (g)
F2l'b
FZPb
F Pb
2
Lead difluoride (1)
1975
FSHS
Hydrogen fluoride cyclic hexamer (g)
1982
Lead difluoride (g)
1975
Molybdenum bexafluoride (1)
1971
F S
2
Sulfur difluoride (g)
1978
Fe Mo
F6 Mo
Molybdenum hexafluoride (g)
1971
F S+
2
F2SF S
2 2
Sulfur difluoride, unipos ion (g)
1982
Fe S
Sulfur bexafluoride (g)
1978
Sulfur difluoride, unineg ion (8)
1982
Fe S-
Sulfur hexafluoride. unineg ion (g)
1982
Difluorodisulfane (g)
1978
F6 W
Tungsten bexafluoride (1)
1971
F2 SZ
Thiothionyl fluoride (g)
1978
F6 W
Tungsten hexafluoride (g)
1971
F Si
2
FZSr
Silicon difluoride (g)
1982
F7 H7
Hydrogen fluoride cyclic septamer (g)
1982
Strontium difluoride (e)
1975
Iodine heptafluoride (g)
1971
F Sr
2
f Sr
2
f2Ti
Strontium difluoride (1)
1975
F7 1
F lO S 2
Disulfur decafluoride (g)
1982
Strontium difluoride (g)
1975
Titanium difluoride (g)
1971
Fe
Iron (ref 8t)
1982
F Zr
2
F Zr
2
Zirconium difluoride (cl
1971
Fe
Iron, alpha-delta (c)
1982
Zirconium difluoride (1)
1971
Fe
Iron, gamma (e)
1982
F2 Zr
Zirconium difluoride (g)
1971
Fe
Iron (1)
1982
F3 Fe
F3 Fe
Iron trifluoride (c)
1971
1971
Fe
Iron, monatomic (g)
1982
Fe+
Iron, unipositive ion (g)
1982
F HSi
3
Trifluorosilane (g)
1978
Fe-
Iron, uninegative ion (g)
1982
F3 H 3
Hydrogen fluoride cyclic trimerie (gl
1962
Iron dibydroxide (e)
1971
F3 Li 3
Lithium fluoride,
1971
Iron dibydroxide (g)
1971
F3 N
Nitrogen trifluoride (g)
1982
FeH 2 0 2
FeH 2 0 2
FeH S0 3
Iron tribydroxide (e)
1971
F3 NO
Trifluoramine oxide (g)
1971
Fel 2
Iron diiodide (e)
1971
F 0P
3
Phosphoryl fluoride (g)
1971
FeI 2
Iron diiodide (1)
1971
F Fe
2
F2HK
Iron difluoride (g)
1971
Potassium bifluoride (e)
1974
F2HK
Potassium bifluoride (1)
F2li2
F 2 11 2 Si
Sodium fluoride,
unineg ion (g)
dimeric (g)
neg ion (g)
Iron trifluoride (g)
trimerie (g)
Sulfur pentafl uoride, unipos ion .( g)
1982
Sulfur pentafluorlde, unineg ion (g)
1982

709

TABLE TITLE
LATEST ISSUE
FORMULA
FILING ORDER
TABLE TITLE
LATEST ISSUE
Iron diiodide (g)
1971
H02
Hydroperoxyl (g)
1971
2
Fe O . 947 0
FeO
Wustite (cl
Iron oxide (e)
1971
Phosphorus monohydride (g)
1971
HP
HPb
1971
1971
FeO
Iron oxide (1)
1971
liS
Sulfur monohydride (g)
1982
FeO
Iron oxide (g)
1971
lISi
Silicon monohydride (g)
1982
Fe0 S
4
Iron sulfate (c)
1971
HSi+
Silicon monohydride. unipos ion (g)
Fo O . 877 S
FeS
Pyrrhoti to (e)
1982
HZr
Zirconium hydride (g)
1974
1971
Troilite (c)
1982
FeS
Iron monosulfide (1)
1982
1982
Iron monosulfide (g)
1982
H2
H +
2
Hydrogen, diatomic (ref st)
FeS
Hydrogen, diatomic, unipos ion (g)
1982
feS Z
Pyrite (c)
1982
H 2
Hydrogen, diatomic, unineg ion (g)
1982
FeS
Marcasite (e)
1982
lI 2 1 2 Si
Diiodosilane (g)
1982
Iron diiodide, dimaric (g)
1971
H2 K 2 0 2
Potassium hydroxide, dimeric (g)
1974
Hematite (c)
1971
Lithium hydroxide, dimeric (g)
1974
Diiron trisulfate (c)
1971
lI2Li 2 02
H2 Mg
Magnesium hydride (c)
1971
Fe 0
3 4
Magneti te (c)
1971
II Mg0
Z
2
Magnesium dihydroxlde (c)
1978
Magnesium dihydroxide (g)
1978
Hydrogen, monatomic (g)
1982
HZMg0 2
H2 M00 4
Molybdic acid (g)
1971
H+
Proton (g)
1982
H2N
Amidogen (g)
1982
l!-
Hydrogen, un1negative ion (g)
1982
1971
Mercury monohydride (g)
1971
H2N2
H2 Na 2 0 2
Diimide, cis- (g)
HHg
Sodium hydroxide, dimeric (g)
1974
HI
Hydrogen iodide (g)
1971
Water (g)
1971
H1381
Triiodosilane (g)
Potassium hydride (c)
1982
H 0
2
H2 0 2
Hydrogen peroxide (g)
1971
Strontium dihydroxide (c)
1978
Potassium hydride (g)
1971
H202Sr
1I 2 0 2 Sr
Strontium dihydroxide (1)
1978
Potassium hydroxide (e)
1974
Strontium dibydroxide (g)
1978
Potassium hydroxide (1)
1974
H202Sr
H204S
Sulfuric acid (1)
1982
1974
1974
"2 0 4 S
Sulfuric acid (g)
1982
HKO+
Potassium hydroxide (g)

Potssium hydroxide, unipos ion (g)
1l204W
Tungstic acid (e)
1971
HLl
Lithium hydride (c)
1971
H2041\'
Tungstic acid (g)
1971
HLi
Lithium hydride (1)
1971
Phosphorus hydride (g)
1971
HLi
Lithium hydride (s)
1971
H P
2
1I S
2
Hydrogen sulfide (g)
1982
HLiO
Lithium hydroxide (e)
1974
H2Ti
Titanium hydride (c)
1971
HLiO
Lithium hydroxide (1)
1974
HSlSi
Iodosilane (g)
1982
H3 N
H 0+
3
H 04P
3
Ammonia (g)
1982
Hydronium, unipositive ion (g)
1971
Fe1
Fe I
Z 4
Fe 0 3
2
Fe 0 s
2 12 3
lIK
HK
HKO
llKO
HKO
1971
Lead monohydride (g)
HLiO
Lithium hydroxide (g)
1974
HLiO+
Lithium hydroxide, unipos ion (g)
1974
BMg
Magnesium monohydride (g)
1971
Orthophospboric acid (c)
1974
HMgO
Magnesium monohydroxide (g)
1978
"3 0 4 P
Ortbophosphorlc acid (1)
1974
HMgO+
Magnesium monohydroxide, pos ion (g)
1978
H P
3
Phosphine (g)
1971
HN
lmidogen (g)
1982
H4 IN
AmmoniUm iodide (c)
1971
Ni troKyl (g)
1971
H4N2
HydraziDe (1)
1971
Nitrous acid, cis- (g)
1971
H4N2
Hydrazine (g)
1971
Nitrous acid, trans- (g)
1971
Sulfuric acid, monohydrate (1)
1982
1971
1971
Silane (g)
1978
HNa
Nitric acid (g)

Sodium hydride (c)
H4 0 5 S
H4 Si
H606S
Sulfuric acid, dihydrate (1)
1982
HNa
Sodium bydride (s)
1971
HB07S
Sulfuric acid, trlbydrate (1)
1982
HNaO
Sodium hydroxide (e)
1974
HlO08S
Sulfuric acid, tetrahydrate (1)
1982
HNaO
Sodium hydroxide (1)
1974
H15011S
Sulfuric acid, hem1hexahydrate (1)
1982
HNaO
HNaO+
Sodium hydroxide (g)
1974
Sodium hydroxide, unipositive ion (g)
1974
He
Helium, monatomic (ref stl
1982
HO
HO+
HO-
Hydroxyl (g)
1982
He+
Helium, unipositive ion (s)
1982
Hydroxyl, unipositive ion (s)
1974
Hydroxyl, unlnesative ion (s)
1974
Hg
Mercury (ref st)
1971
HOSr
Strontium monohydroxide (g)
1978
Hg
Mercury (1)
1971
HOSr+
Strontium monohydroxide, pos ion (s)
1978
Hg
Mercury. monatomic (g)
1971
HNO
HN0
HN0
HN0
2
2
J. Phys. Chern. Ref. Data, Vol. 11, No. 3,1982
CHASE ETAL.
710
TABLE TITLE
LATEST ISSUE
PILING ORDER
FORMULA
TABLE TITLE
LATEST ISSUE
14 Ti
14 T1
Titanium tetraiodide (e)
1971
Titanium tetraiodide (1)
1971
Titanium tetraiodlde (g)
1971
1971
I4 T1
14 Zr
Zirconium tetraiodide (c)
1978
Mercuric oxide (c)
1971
14 Zr
Zirconium tetraiodide (g)
1978
IIg0
Mercury monoxide (g)
1971
Hg l
Z 2
Mercurous iodide (c)
1971
Potassium (ref st)
1971
"1<2 1 2
~ercurous
1971
Potassium (1)
1971
Potassium, monatomic (g)
1971
HgI
Mercurous iodide (g)
1971
Hg1
Mercuric iodide (c)
1971
Mercuric iodide (1)
1971
Mercuric iodide (g)
HgO
HgI
2
2
HgI
iodide (1)
Iodine, monatomic (g)
1978
K+
Potassium, unipositive ion (g)
1971
IK
IK
IK
ILl
ILl
ILl
IMg
Potassium iodide (c)
1971
KO
Potassium monoxide (g)
1971
Potassium iodide (1)
1971
KO-
Potassium monOXide, unineg ion (g)
1971
Potassium iodide (g)
1971
KOZ
Potassium superoxide (c)
1974
Lithium iodide (e)
1971
K2
Potassium, diatomic (g)
1971
Lithium iodide (1)
1971
K20
Potassium oxide (e)
1971
Lithium iodide (g)
1971
K202
Potassium peroxide (c)
1971
Magnesium monoiodide (g)
1978
K203Si
Potassium metasilicate (c)
1974
INO
Nitrosyl iodIde (g)
1971
K203Si
Potassium metasilicate (1)
1974
INa
INa
Sodium iodide (e)
1971
K204S
Potassium sulfate, alpha (e)
1982
Sodium iodide (I)
1971
K204S
Potassium sulfate, beta (c)
1982
IPb
Lead monoiodide (g)
1975
K 0 S
2 4
Potassium sulfate (1)
1982
lSi
Silicon monoiodide (g)
1982
K204S
Potassium sulfate (c,l)
1982
ISr
Strontium monoiodide (g)
1978
K204S
Potassium sulfate (g)
1982
ITi
Titanium monoiodide (g)
1971
Dipotassium monosulfide (e)
1982
IZr
Zirconium mODoiodide (g)
1971
KZS
KZS
Dipotassium monosulfide (1)
1982
12
Iodine (ref st)
1971
Kr
Krypton, monatomic (ref st)
1982
12
Iodine (I)
1971
Kr+
Krypton, unipositive ion .(g)
1982
12
Iodine, diatomic (g)
1971
12K;.!
Potassium iodide, dimeric (g)
1971
Li
Lithium (ref st)
1971
I2Li2
Lithium iodide, dimeric (g)
1971
Li
Lithium (e)
1971
I Mg
2
Magnesium diiodide (e)
1978
Li
Li thium (I)
1971
1214&
Magnesium diiodide (1)
1971'1
Li
Lithium, monatomic (g)
1971
12 Mg
I Pb
2
I Pb
2
I Pb
2
1 S1
2
1 Sr
2
Magnesium diiodide (g)
1978
Li+
Lithium, unipositive ion (g)
1971
Lead diiodide (e)
1975
LiN
Lithium nitride (g)
1971
Lead diiodide (I)
1975
LiNO
Lithium nitroxide (g)
1971
Lead diiodide (g)
1975
LiNaO
Lithium sodium oxide (g)
1971
Silicon diiodide (g)
1982
LiO
Lithium monoxide (g)
1971
Strontium diiodide (e)
1978
LiO-
Lithium monoKide, uninegative 10n (g)
1971
1 8r
2
StrontIum diiodide (I)
1978
LiZ
Lithium, diatomic (g)
1971
I Sr
2
12Ti
Strontium diiodide (g)
1978
Li:,;:O
Lithium oxide (c)
1971
Titanium diiodide (e)
1971
Li 2 0
Lithium oxide (1)
1971
12Ti
Titanium diiodide (g)
1971
Li 2 0
Lithium oxide (g)
1971
1 2 Zr
Zirconium diiodide (e)
1971
Li Z02
Lithium peroxide (e)
1971
12 Zr
Zirconium diiodide (1)
1971
Lithium monoxide, dimeric (g)
1971
1 Zr
2
I S1
3
13 Tl
Zirconium diiodide (g)
1971
Lithium metasilicate (c)
1971
Silicon triiodide (g)
19B2
Li 2 02
Li 0 Si
2 3
L1 2 0 3 Si
Lithium metasilicate (1)
1971
Titanium tri10dide (e)
1971
Li 2 0 Ti
3
Lithium meta titanate (c)
1971
I3 Ti
Titanium triiodide (g)
1971
LiZ03 Ti
Lithium metatitanate (1)
1971
13 Zr
Zirconium triiodide (e)
1971
Lithium disilicate (e)
1971
13 Zr
Zirconium triiodide (g)
1971
Lithium disilicate (1)
1971
I Pb
4
1 Si
4
1 S1
4
14 8i
Lead tetraiodide (g)
1975
Li 0 Si
2 5 2
Li Z0 Si 2
5
Li3N
Lithium nitride (c)
1982
Silicon tetraioctide (e)
1978
Silicon tetraiodlde (1)
19B2
Mg
Magnesium (ref st)
1911
Silicon tetraiodide (g)
1982
Mg
Magnesium (e)
1971
J. Phv Chem. Downloaded

Ref. Data. Vol. 11. No.3. 1982
19 Mar 2012 to 142.244.180.216. Redistribution subject to AIP license or copyright; see http://jpcrd.aip.org/about/rights_and_permissions
711

JANAF THERMOCHEMICAL TABLES fORMULA
TABLE TITLE
LATEST ISSUE
FORMULA
FILING ORDER
LATEST ISSUE
TABLE TITLE
1971
Mg
Magnesium (1)
1971
NSl
Silicon nitride (g)
!.Ig
Magnesium, monatomic (g)
1971
NSi
Disilicon nitride (g)
1971
ldg+
Magnesium, unipositive ion (g)
1974
NTi
Titanium nitride (c)
1971
MgN
Magnesium nitride (g)
1971
NTi
Titanium nitride (1)
1971
MgO
Magnesium oxide (e)
1978
Vanadium mononitride (c)
1975
MgO
Magnesium oxide (1)
1978
NV
NV
Vanadium mononitride (g)
1975
MgO
Magnesium oxide (g)
1978
NO 465 V
Vanadium subnitride (c)
1975
Mg0 Si
3
Mg0 S1
3
Mg0 Ti
Magnesium metasilicate (e)
1971
NZr
Zirconium nitTide (e)
1971
Magnesium metasilieate (1)
1971
Zirconium nitride (I)
1971
Magnesium meta titanate (c)
1971
NZr
NZr
Zirconium nitride (g)
1971
IdgOSTi
Magnesium metatitanate (1)
1971
Mg0 S
4
Magnesium sulfate (e)
1971
N2
Nltrogen, diatomic (ref st)
1982
Mg0 4 S
IIg0 w
4
IIg0 5 Ti 2
Magnesium sulfate (1)
1971
Nitrogen, diatomiC, unipos ion (g)
1982
Magnesium tungstate (el
1971
Nitrogen, diatomic, unineg ion (g)
1982
Magnesium dit1tanate (e)
1971
N2 +
N 2
N 0
2
Dlnitrogen monoxide (g)
1971
Mg0 Ti
5 2
Magnesium ditltanate (1)
1971
N 0+
2
Dinitrogen monoxide, unipos ion (g)
1974
logS
Magnesium monosulfide (e)
1982
N2 0
Dinitrogen trioxide (g)
1971
Magnesium monosulfide (g)
1982
N204
Nitrogen tetroxide (c)
1971
Magnesium, diatomic (g)
1978
N2 0 4
Dinitrogen tetroxide (1)
1971
Magnesium ortbosilicate (c)
1971
Nitrogen tetroxide (g)
1971
Magnesium orthosilicate (1)
1971
,N 0
2 4
N2 0 5
Dinitrogen pentoxide (g)
1971
Magnesium orthotitanate (e)
1971
N3
Azide (g)
1974
Magnesium orthotitanate (I)
1971
Silicon nitride, alpha (e)
1971
Magnesium silicide (e)
1971
N4 Si 3
N P
5 3
Triphosphorus pentanitride (c)
1971
2
IISSN2
Magnesium silicide (1)
1971
Magnesium nitride (e)
1971
1971
Magnesium orthophosphate (e)
1971
Na
Na
Sodium (ref st)
IIS30SPZ
Sodium (e)
1971
Mg 3 0SP2
Magnesium orthopbosphate (1)
1971
Na
Sodium (1)
1971
Na
Sodium, monatomic (g)
1971
Ida
Molybdenum (ref stl
1982
Na+
Sodium, unipositive ion (g)
1971
110
Molybdenum (e)
1982
NaO
Sodium monoxide (g)
1971
1.10
Molybdenum (1)
1982
NaO-
Sodium monoxide, unineg ion (g)
1971
1.10
Molybdenum, monatomic (g)
1982
Na0
Sodium superoxide (c)
1971
IIgS
IIg
2
Idg 0 Si
Z 4
IIg Z0 4 Si
Mg 0 Ti
4
Z
J,J g 204 Ti
Idg Si
2
I.Ig S1
110+
Molybdenum, unipositive ion (g)
1982
Na
Sodium, diatomic (g)
1971
1.10-
Molybdenum, un1negative ion (g)
1982
Disodium monoxide (c)
1971
10100
Molybdenum monoxide (g)
1971
Na 0
2
Na20
Disodium monoxide (1)
1971
.1102
Molybdenum dioxide (e)
1971
NaZO Z
Disodlum dioxide (c)
1971
1.102
MoOS
Molybdenum dioxide (g)
1971
Na 0 Si
2 3
Sodium metasilicate (c)
1971
Molybdenum trioxide (e)
1971
Na Z0 3 Si
Sodium metasilieate (I)
1971
Mo0
Molybdenum trioxide (1)
1971
Na 2 0 4 S
Sodium sulfate, v (c)
1982
Molybdenum trioxide (g)
1971
Na Z0 4 S
Sodium sulfate, iv (e)
1982
Molybdenum disulfide (e)
1982
Na 2 0 4 S
Sodium sulfate,
iii (e)
1982
MOZ S 3
MOZS S
Dimolybdenum trisulfide (e)
1982
Na 0 4 s
2
Sodium sulfate,
(c)
1982
Dimolybdenum trisulfide (1)
1982
Na 2 0 4 S
Sodium sulfate, delta (c)
1982
M0 2 SS
1982
Na 2 0 4 S
Sodium sulfate (1)
1982
Dlmolybdenum trisulfide (c,l)

Nitrogen, monatomic (g)
1982
Nitrogen, unipositive ion (g)
1982
Na 0 s
2 4
Na 0 S
2 4
Sodium sulfate (c,l)
N+
Sodium sulfate (g)
1982
N-
Nitrogen, unlnegative ion (g)
1982
Na204W
Sodium tungstate (e)
1971
NO
NO+
NOZ
Nitric oxide (g)
1971
Na205Si2
Sodium disilicate (el
1971
Nitric oxide, unipositive ion (g)
1971
Na205Si2
Sodium disilicate (1)
1971
Nitrogen dioxide (g)
1971
NaZS
Disodium monosulfide (e)
1982
N0 2 -
Nitrogen dioxide, uninegative ion (g)
1974
Na 2 S
Disodium monosulfide (1)
1982
NOS
NP
Nitrogen trioxide (g)

Phosphorus nitride (g)
1971
1971
Nb
Niobium (ref st)
1975
NS
Sulfur nitride (g)
1971
Nb
Niobium (e)
1975
Mo0
MoS
3
3
1982
112
CHASEETAl.
JANAF THERMOCHEMICAL TABLES -
FOIWULA
TABLE TITLE
LATEST ISSUE
FORMULA
FILING ORDER
LATEST ISSUE
TABLE TITLE
Nb
Niobium (1)
1975
2 P
Phosphorus dioxide (g)
1971
Nb
Niobium, monatomic (g)
1975
Lead dioxide (e)
1974
NbO
Niobium monoxide (e)
1975
2 Pb
2 8
NbO
Niobium monoxide (1)
1975
Nb0
1971
Quartz (c)
1971
Niobium monoxide (g)
1975
2 81
2 Si
Cristobalite, low (e)
1971
Niobium dioxide (el
1975
2 S1
Crlstoballte, high (c)
1971
Niobium dioxide (1)
1975
Silicon dioxide (1)
1971
Niobium dioxide (g)
1975
2 8i
28i
,g)
1911
Diniobium pentoxide (e)
1975
Tantalum dioxide (g)
Diniobium pentoxlde (1)
1975
2 Ta
2 Ti
Titanium dioxide, anatase (e)
1975
2 Ti
ZTi
ZTi
2 V
Titanium dioxide,
1975
NbO
Nb0
Sulfur dioxide (g)
NbO:.
Nb 0
2 S
Nb 0
2 5
Ne
Ne+
NeOD, monatomic (ref 8t)
1982
Neon, unipositive ion (g)
1982
Ni
Nickel (ref at)
1982
Ni
Nickel (c)
Ni
Ni
Silicon dioxide
1975
rutile (c)
Titanium dioxide (1)
1975
Titanium dioxide (g)
1975
Vanadium dioxide (g)
1975
Tungsten dioxide (el
1971
1982
2 W
2 W
Tungsten dioxide (g)
1971
Nickel (1)
1982
2Zr
Zirconium dioxide (e)
1971
Nickel (g)
1982
2Zr
Zirconium dioxide (1)
1971
NiS
Nickel monosulfide (cl
1982
2Zr
Zirconium dioxide (g)
1971
NiS
Nickel mono5ulfide (1)
1982
Ozone (g)
1971
NiS
Nickel monosulfide (g)
1982
Lead metasilicate (c)
1971
N1S
3 PbSi
2
NiS
2
Nickel disulfide (c)
1982
Sulfur trioxide (g)
1971
Nickel disulfide (1)
1982
3 S
3 Ti 2
Nl S
3 2
N1 S
Trinickel disulfide (c)
1982
Triniekel disulfide (1)
1982
N1 S S4
Trinickel tetrasulfide (e)
1982
1982
3 2
Dititanium trioxide (c)
1975
3 Ti 2
3 V2
3 VZ
Dititanium trioxide (1)
1975
2.72 W
2.90 W
Tungsten oxide (c)
1971
Tungsten oxide (c)
1971
Divanadium trioxide (c)
1975
Divanadium trioxide (1)
1975
Oxygon, monatomic (g)
0+
Oxygen, unipositive ion (g)
1982
2.96 W
Tungsten oxide (e)
1971
0-
Oxygen, uninegative ion (g)
1982
Tungsten trioxide (c)
1971
OP
Phosphorus monoxide (g)
1974
Tungsten trioxide (1)
1971
OPb
Lead
3 W
3 W
3 W
Tungsten trioxide (g)
1971
OPb
Lead monoxide, yellow (e)
1974
OqPbZSi
Lead orthosillcate (cl
1971
OPb
Lead monoxide (1)
1974
Lead orthoplumbate (e)
1974
OPb
Lead monoxide (g)
1974
Zirconium orthosilicate (c)
1971
os
4 Pb S
4 SiZr
Sulfur monoxide (g)
1982
4 V2
Divanadium tetroxide (e)
1975
Disulfur monoxide (g)
4 V2
Divanadium tetroxide (1)
1975
Silicon monoxide (g)
1971
1971
Ditantalum pentoxide (e)
1975
Strontium oxide (e)
1975
STa 2
5 Ta 2
Ditantalum pentoxide (1)
1975
06
monoxide~
red (c)
1974
OS1
OSr
OSr
OSr
Strontium oxide (1)
1975
5 Ti S
Trititanium pentoxide, alpha (c)
1975
Strontium oxide (g)
1978
Trititanium pentoxide,
1975
OTa
Tantalum monoxide (g)
1975
STi 3
5 Tt S
Trititanium pentoxide (1)
1975
OTi
OTl
Titanium monoxide, alpba (c)
1975
SV 2
Divanadium pentoxide (c)
1975
TitaniUm monoxide,
1975
SV 2
Divanadium pentoxide (1)
1975
OTi
Titanium monoxide (1)
1975
Phosphorus trioxide, dimeric (g)
1971
OTt
Titanium monoxide (g)
1975
SP 4
6 WZ
Tungsten trioxide, dimeric (g)
1971
OV
Vanadium monoxide (c)
1975
7 Ti 4
Tetratitanium heptoxide (8)
1975
OV
Vanadium monoxide (1)
1975
7 T1 4
Tetratitanium heptoxide (1)
1975
beta (c)
beta (c)
OV
Vanadium monoxide (g)
1975
0gW 3
Tritungsten octaoxide (g)
1971
OW
Tungsten monoxide (g)
1971
9 W3
Tungsten trioxide
1971
OZr
Zirconium monoxide (g)
1971
Oxygen, diatomic (ref 5t)
1982
Oxygen, diatomic, unipositive ion (g)
1982
Oxygen, diatomic,
1982
uninegative ion (g)
lO P4
trimeric (g)
Dipbospborus pentoxide. dimeric (c)
1971
lO P4W
Diphosphorus pentoxide, dimeric (g)
1971
Tungsten trioxide,
1971
Phosphorus (ref st)
12 4
tetrameric (g)

1971

TABLE TITLE
LATEST ISSUE
FORMULA
713
FILING ORDER
TABLE TITLE
LATEST ISSUE
Phosphorus, red, V (c)
1971
Ta
Tantalum (l)
1971
Ta
Tantalum, monatomic (g)
1975
1975
Phosphorus, white (c)

Phosphorus (1)
Phosphorus, monatomic (g)
1971
T1
Titanium (ref st)
1971
PS
Monophosphorus monosulfide (g)
1971
Ti
Titanium, alpha (c)
1971
Phosphorus, diatomic (g)

Phosphorus, tetratomic (g)
1971
T1
1971
T1
Titanium, beta (e)

Titanium (l)
1971
1971
P4 S 3
P4 S3
Phosphorus sulfide (c)
1971
1971
Titanium, monatomic (g)

Titanium, unipositive ion (g)
J9?!
Phosphorus sulfide (1)
T1
Ti+
P4 S3
PlIosphorus sulfIde (g)
1971
Vanadium (ref st)
1975
Pb
Lead (ref st)

Lead (c)
Lead (1)
1971
v
v
v
Vanadium (el
Vanadium (l)
Vanadium, monatomic (g)
1975
1975
1975
2
4
Pb
1971
1971
1971
Lead, monatomic (g)
1971
1971
PbS
Lead sulfide (e)
1975
II'
Tungsten (ref st)
1971
PbS
Lead sulfide (1)
1975
II'
PbS
Pb
2
Lead sulfide (g)
1975
1'1
Tungsten (e)
Tungsten (I)
1971
1971
Lead, diatomic (g)
1971
1'1
1'1+
Tungsten (g)
Tungsten, unipositive ion (g)
1971
Xe
Xe+
Xenon, monatomic (ref at)

Xenon, unlpositive 10n (g)
1982
1971
Pb
Pb
1971
Sulfur (ref st)
1982
Sulfur, orthorhombic (c)
1982
Sulfur, monoclinic (e)
1982
Sulfur (1)
Sulfur, monatomic (g)
1982
1982
Zr
Sulfur, monatomic, unipos ion (g)
Zr
Sulfur, monatomic, unineg ion (g)
1982
1982
Zr
Zirconium (re! at)

Zirconium, alpha (c)
Zirconium, beta (c)
Silicon monosulfide (g)

Strontium monosulfide (c)
1974
1982
Zr
Zr
Zirconium (1)
Zirconium, monatomic (g)
1971
Strontium monosulfide (g)

Sulfur, diatomic (gJ
Silicon disulfide (c)
Silicon disulfide (1)
Sulfur, triatomic (g)
Sulfur, tetratomic (g)
Sulfur, pentatomic (g)
Sulfur, hexatomic (s)
Sulfur, heptatomic (g)
Sulfur, octatomic (g)
1982
Zr+
Zirconium, unipos1tive ion (g)
1974
S+
SSSi
SSr
SSr
8
2
8 81
2
5 81
2
8
3
8
4
15
5
15
6
8
7
Ss
S1
8i
S1
Silicon (ref at)

Silicon (c)
Silicon (1)
81+
Silicon, monatomic (g)

Silicon, unlpositive ion (g)
S1
2
Si
3
Silicon, diatomic (g)

Silicon, triatomic (s)
151
1982
1971
1971
1971
1982
1974
1974
1982
1982
1982
1982
1982
1982
1971
1971
1971
1971
1974
1971
1971
Sr
Strontium (ref st)
1974
Sr
Sr
1974
8r
Strontium, alpha-gamma (c)

Strontium (1)
Strontium, monatomic (g)
Ta
Ta
Tantalum (ref st)

Tantalum (e)
1975
1974
1974
1975
....,
!'"Ill
::r
...r.
'C
II'
iJ
ARGON"
:D
(REFERE"CE
II
i
1
<
....
....
.Z
,!oJ
....
0
CID
...,
o
PlCNATOMIC
IDEAL
GAS)
T.,,!;;
CellOO
INFINITE
-l~ltiH
4l~4QO
-O~9$1i
--
3".999
31 .. 417
lb .. 981
-0.$88
0 .. 000
0 .. 000
3b~ge3
') .. 009
0.506
i .. 003
0 .. 000
l .. 'jOO
1 .. 996
0 .. 000
0 .. 000
J .. OOO
-(G"-Ii"_}rr
'-CHJ
OeOtlO
4 e 9bd
4e<J6U
It,,9bd
JCO
'CO
5(0
4~ <.;68
4.\lbc
4.96d
31'.()13
3d ... lt3
3-1.551
31.178
:31 .. 546
(JOG
4.'ilb!;1
4:) .. 451
31.958
4. ""b~
It.lloll
4.\1&11
",.SUO
4l .. 2.z)
1t1. t=3b
42.411
.101.<;95
36.HI
18.110
39.l49
39.50d
ilOO
4.Q&d
4j.468
4J.<";uO
39.847
0
luO
ZOO
no
.00
qOO
lO("O
3b.983
H"-tr..
2.4'ii3
2 .. 9'90
Mil'
aG!'
0 .. 000
OGGOD
O .. OUO
0 .. 000
0 .. 000
0 .. 000
Q .. OOO
OeOilO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
AHf8 :: 0 kC.!tl/rnol
S298.15 :: 36.983 :t 0.005 gibbs/JQOl
t.Hf298.15 :: 0 kcal/IOl
Ttl' :: 83.81 K
Tb :: 87.30 !(
LocK.
0, .. 0,00
0 .. 000
Electronic LevelS and Quantum Weights
0 .. 000
Q~OOO
0.000
0 .. 000
11 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
3.984
4t"UO
0 .. 000
OeODO
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
...;
4 .,6,,)
104~Zqij
40.469
4.~71
4.960
104.6b6
10,.009
100.756
4.~6u
5.414
5.971
It:ol.u
iTl"
ideo
4.';bd
4S .HO
4S.6H
4t.Z87
41.534
41.110
6.468
6.964
1.461
1.958
1:1."55
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
11 .. 000
0 .. 000
1l.952
0 .. 000
0.000
0.0:)0
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
the estilM.ted uncertainty with those by Hultgren et 131.
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
Phase Data
13 .... 23
0 .. 000
O.IlOO
0.000
0.000
0.000
0.000
0 .. 000
0.000
13.910
14 .. ltl6
0.000
0.0';0
0.000
0';000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O"OUO
0 .. 000
0 .. 000
0.000
O~OOO
O~ooo
Q.OOO
OeDQO
O.. OuO
0 .. 000
0.000
0.000
0.000
0.000
0.000
1-.,100
2000
nco
2200
2lJO
2. /.\i'Y
4 .... bo
lo.<;td
4.<;l>d
4.'JoB
10. '160
4.,>60
4".681
46.912
41.1H
41.)'0-10
2)CO
4.<;6t1
41.5 ... 7
loOO
4 .... 6:i
27CO
.2JC0
30CO
4.'>oci
10. J6J
4."160
4 .,J6:i
.,1.742
47.929
4d.l10
4<1.2;;4
3100
4.~btl
}Z(lO
4.~t>d
.n(.l";
..... 60
4d6ci
4.'/00
2'>100
31.00
35tO
4;f.453
41.'>19"
4Z.Z11
"i2.41t1
42.617
42.809
42.9'H
43.171
43.343
43.5l0
4).671
4J.d21
"'].978
"J.7n
44.iZS
44- .. Zotl
4<3.926
44.407
4~.1l14
't.!o.HZ
14 .. 9IJ
15 .... 10
..... lid
44.614
15.901
io':l.]'i$
16.404
16.900
11.}97
11.t:l94
4.'ill.d
4; .... -; ...
BOO
4 .,.6<1
390C
41l1,..0
4.o;b<.l
4~.15b
'" ~ ... 6u
" .... ijd2
410,,)
"2CO
4~96J
:;,,).004
45.3"'8
~J.124
45.::'09
4.'100
44(,0
... .,,]..;
4.<,ibJ
4.'1t.d
4.Y6d
4.96d
:n).Z41
')0.355
.., J~ 106 7
45.616
]lOO
.02 7
4600
4. JQd
5J.57b
47JC
4.
~"'8
':1J...l:Il
"toLe
4. J~o
4.'J60
4.'1bo
'.i u .lrlJ
4-JCO
5;100
5l",C
!>ZCO
!lhO
5400
5')00
4.-.,10/)
4.Q6to
4. ':.6 ~
4.':.c.J
4 .,l6t\
10.939
11.436
1l.932
12.it.2<;
12.926
43.1.>15
44.1302
4<t .. 9Z r
45 .. 049
4j~ l bd
"5.2.64
3bOO
9.40(,8
9.;'4';
lO.44l
45.72.!o
4S.B2d
l.S.3'n
ldeodS
1'>1.384
19 .. 1:181
20.1.31&
.20.375
0 .. 000
O .. iJIJO
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
o.uoo
.) .. 000
Zl.312
ll .. vOO
.21.1;l61:!
2l. .. 365
22. Sb2
5C.9,)u
"'5.'H,j
4('.03")
46.128
40.224
46.li9
0.000
0.000
0 .. 000
U.. OOO
'H.CH9
';1.1 B~
5':.090
H.H9
O~OOO
0 .. 000
0.000
0.000
0.000
O.OuO
0.000
0 .. 000
.. 6.411
... 6~502
23.d55
1<t.35Z
".QOO
~1.2ac
40.~91
24.1349
oJ~uOO
';d.J7J
5 L ~4 Colo
4b.b1~
Z~.346
O.OJO
J~oJOO
0 .. 000
O~OOO
0.000
C.OilO
0.000
0.000
").000
46.165
15.d43
5 no
5;;(0
5'JOO
4.'ltod
51.S~n
4."1(;,6
~1.o41
46.050
46.93;
4.<;6d
47.u15
4.~68
l. fZu
Sl.1113
26.339
Z".6)6
.27.J33
21.1330
6.100
'>.'Jbd
'.H.d96
4 7 ~ L 7')
:'')(0
O.QOQ
.:J .. IlOO
0 .. 000
I;
'.u96
l~.J27
O~OO,J
0.000
V.O,JO
0.000
0.,)00
0.000
0.0110
06000
06000
I.hOOO
ODOOO
::r
tv
bOO
45.915
'ib.1!n
'i(J.438
.."
Ill.l0
UCO
.., ... 0.1
Ii
Zero by definition.
hU'J
Io.<;iuij
Heat of FO'Mfiation
.0 .. 000
0 .. 000
OeOOO
f.i' cm-
State
rs;;-
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
40.161
.enc..
,..
,..
0 .. 000
3 .. 1.,87
o.. aoo
Ground State Configuration ISO
'o-.<;.8
-41.026
AR
GFW-39.948
3l~S56
Pbba/11101---Cp.
Ideal Gas
to 6000 K
AR
(AR )
STATE
GfW :: 39.91t8
(REfERENCE STATE - IDEAL GAS)
ARGON, MONATOMIC (Ar)
CD
Heat Capaci
4nd Entropy
Informa:tion on the tllectronic energy levels tUld quantum weights is taken from Hoore (~). All predicted l.evels have been
observed for n~3 and II but al:xwe that llIaIly predicted levels are missing. Our calculations indicate that any :reasonahle method
""II
of filling in t:hese missing levels and cutting off the summation in the partition function <:n has no effect on the thermodynamic properties to 6000 K.
This is undoubtedly a result of the high energy of these levels; the first excited le.vel is over
93,000 cm- l above the ground st,,;te. Therefore, we list the ground st:ate only. Extension to higher tel'llperatut'es may require
consideration of excited states and utilization of proper fill and cutoff procedures
(V.
The thermodynamic functions at 298.15 K are in agreement with recent CODATA 1"'ecolDlJlendations
uncertainties in the gram formula weight and fund41l'ient.!Il

(1.).
(J),
(4) and McBride et 131. (5). The estimated-uncer'tain'C'/ is due. to

~onstants which are t>aS;d on 'the 1971 scale (!) and the 1973 VAlues
) and boiling point (T ) .!Ire taken from Hultgren et a1. (~). These vdlues should p!,ove reasonably
b
tr
accurate, althQugh they have not been evaluated by the present author'S, and are furonished for the convenience of t:he reader.
(T
As
a. result of the low values of Ttl' and Tb the reference state for tirgon is chosen to be the ide.s.l gas at all temperatures down to
o K.
This m~y differ from the c.hoice of othe(' authors. The tables of Hultgren -e:t a1. (~), among oth'!I's, use appropri/!:te
condensed sta'tes of argon as reference states and will differ from. the present work at low temp-eI'atures.
C.
E. Moore. U. S. Nat. Bur. Std., eire.
~67,
Vol. I. 191.J9.
2,
J. R. Downey, Jr Dow Chemical Co., Ther1M.l Research, "to be published, 1971.
3.
4.
lCSU-CODATA Task Group, J. Chern. Thermodyna.mics, ~, 331 (1972).
5.
S. J. McBride. S. Heimel, J. G.
R. Hul tgren. P. D. Desai, D. T. Hawkins" H. Gleiser,
J(.
K. Kelley, and D. D. Wagman, "Selected Values of the Thermodynamic
Properties of the Elements", American Society for Metals, Metals Park, Ohio, 1973.
Ehlers, and S. Gordon. NASA SF-3001, 1973.
6,
IUPAC, Pure Appl.
7.
E.
::r
(')
3 ::z::
:J>
C:i'
!. m
rn
~
cr
Chern.
lQ. 639 (1972).
R. Cohen dnd B. N. Taylor, J. Phys. Chern. Ref. D4ta
~.
663 (lS73).
0 .. 000
0.000
0 .. 000
0.000
0.000
0.000
0 .. 000
0.000
0.000
0.000
0 .. 000
O~OOO
11 .. 000
0 .. 000
0.000
Karch 31, 1977
rn
-I
:J>
i' r
!P
....
CO
References
1.
CD
The tables agre.e within
respectively.
~riple point
C
N
en
c:
"C
"C
i'
CD
:::II
ARGON UNIPClSITIVE ION (Ar +)
ARGON
(IDEAL
UNIPOSITIVE
GAS)
ION
A.+
(AR+)
(IDEAL GAS)
GfW
Ground S'ta'te Configuration 2P3/2
t.HfO =
S298.15 ::: 39.7ll&
f,lif'2s8.15 = 364.909
1"
0.005 gibbs/mol
363.ll25
1"
39.9474~
0.001 ;';calimol
to. 005
kcaillnol
GFW=39,94745
ElectroniC' Levels and Quantum Weigh'ts
_ _ _ _ J:,lbbsJmol _ _ _ _
T, "K
-(G~-HolD.)rr
S"
Cpo
HO-H"_
-------kcal/mol
AHf"
-1.481
)b3~4l5
3<;.745-
0.000
Jb469iJ9
-1
E.i~
State
AG!"
leO
5.0
74~
0.00<;1
)').9/0)
0.516
]65.f;.24
361.719
40.321
1.034
365~
942
3bO.745
bU;
5.n"
I'd.352
<'4.t8J
H9.651
358.478
dOO
"',.'ilO.!.
5.4',l.
45.')44
j61 .. ~'O
3,,6.094
351.223
355.899
1')00
S.lo4d
4~.1
1.563
2.100
2.041
3.185
3.130
361 ~OOB
900
40.HB
41.1bu
41.bOl
42.0<)4
4.l.JeI&
3M"~4H
<;;.;99
~ .434
36d~639
354.515
-llleOOl
-11la920
-naSIi1
-8b .. 423
-11.'-78
liOO
,.4).0
369.182
353.017
-10.149
S.4l1
42.151
43.094
43.420
43.1]9
410.022
4.2 flo
1100
"b.tl36
41.1.08
41. St,.U
~. 894
6. ',29
44.)CJ
4"'.56b
44.819
4'.).J61
45.293
6.<;62
1 .,93
8.021
1:1.548
9.
9 .. 596
lO~ 111
5.).-.190
45.S1'.>
45.729
45.93"
46.131
4b.Hi
5.1 ~b
'S.145
::..131>
5.121
5.Il B
Sl.tH
51.H7
51..574
51. 7~4
SL.nS
46.505
46.652
46e853
41.019
47.IMO
5.l11
5.104
Sl. ()95
~2. Z '319
5.041
5l.4L5
5l.~6 7
~2 .n4
5 .H19
14C,J
5. '~'...
:. ..... "+2
'01.'"36
5.319
5.2'1{
5 .00
S.2:'7
5 U'>1
.. ~ .652
S.l2L
5.201
'.> .1"i2
~J.065
Z/looJ
50;)0
JICC
)lOO
)JOO
3!oCO
HuO
<HUO
5.)51
5<.J54
1"11
440,)0
:II
,
I
<
:"
5 .]91
5.'JtlS
~ .v8J
5. J7:>
5.ulC
'.oJt.5
5.u61
4200
"
C
5.11'1
5.11.,1
3::>CO
HOC
3dJO
3900
4,)00
:r
:""
Ld
1 WO
2700
ZSCO
i:I
-264.138
-l'Il,,637
-1518680
39.
41.233
',2.3tl!3
2bCO
CD
3bZ~
h."76
5. !2G
5 .?1!l
2300
24CO
2,)00
:r
-Z65.186
':i ~ J I ,
aLa
3b4~918
162c596
"0
<'luG
'<
3'>.745
500
100
"
l~
.Io('1.l
15(.0
1"31.\11
zeo
2sa
'"J
4)00
4500
461..0
... 100
4ijOO
4'W')
SOoo
4d.)(;8
4.;1.'>73
..,-l.276
4-.1.560
4"7. ii).O
348.480
-58.649
-54 .. 1000
-50~ ~31;1
345~218
-47.154
-4".1&0\
-41.502
-39.l1d
-36.968
on
37L ~S10
37Z.401
312.930
373.457
341.8l4
340.061
338.31 !
374.~OJ
Hb.5J.4
311 ~O91
377.bI3
318011
371l.Q'l-O
321~ 18 1
325.252
-26~127
lo7.no
14.155
41 e 48;
15~
U.6l4
26b
lS.l1b
37'1.663
]bOQ 114
4{ . i l l
41.9l6
1&. ZSS
lb.194
380 ~o84
31H.194
381./0)
~ql
'td~5!lq
11.302
11.:HO
i8.HI
18.824
19.330
382.210
3&2.719
383.226
383 133
384.2.36
307.103
305.0tO
302 .. 904
~3.?63
"t8.0JoI
40.183
4d.JU
4.1.431
300 .. 7d3
2'18.6-49
-18.643
-is.01b
-11.42:1
-iEh855
-i&.:Ul
~J.51b
48.6Jd
19.836
2q6~
-15~av5
'B.b3d
4d. 1~~
4a ~909
20~
342
20~
S .. 1
384 ... 144

31$5.250
385.156
386.260
3db.164
~2.
as?
52.':I'Ib
';3.132
53.
lZ~
)79.t52
49.Q2<')
21~352
53.767
49.130
2i.85&
5.041
S".iJ'i1
5 ... 0::06
S4.3lZ
54.416
54.Sl1
4'i
no
22 .. 361
49.341
.,9.443
2.2.564
23.368
.,9.5~4
lJ. d
"'>I.tloZ
24.375
'5<it. 61 7
5 ... 1.1.5
4'1.139
49.834
49.921
"Seas)
SO.OI8
50.108
268888
391 ~ 79S
50.19650.2&2
50 .. 361
50.lt51
50.5H
27.390
27.892
28&393
26.695
19...)96
.392.298
392 .. 800
5.>J2:;;
~1i.90"
5.021
54.996-
5.019
5.018
5.016
5.015
5.013
~5.0e7
-35 .. 021
-33 .. 248
-H .. bZ1
-30.140
IZ ~ 1 S9
104
IJ.Zl8
D.131
14~ 244
LO.637
11.156
11.673
53.157
5J .. dn
5.J29
.343.531
3T3.':hJ.l
-28.769
5400
5:i00
5900
-b4~!l)2
3'jO~05S
346.801
334.Q93
5~Ol
6\.100
351.588
310.264
3 70~ 802
311.338
332.849
33 O. 9 til
329.092
5.025
5700
369.725
5.356
375.026
5300
58GO
4.dt6
5.050
5.J4!
Jo.044
S.OB
5.u3e.
5.03)
5 ....))1
58)
375.546
316.:)64
316.582
':oJ.H.1
::':3.558
5';.119
5100
5200
56CO
LogKp
;Io~
a 10
55.t7b
:,5~Z63
5S~
349
5S.433
tz
2.4.878
181.l68
Jlf7.113
3,ij/j.217
.1dB.180
189.283
389.787
25.381
3qO~ZB9
Zb.386
39Q.792
391.Z9"
.3'i13~j02
193~aalt
394 .. )04
JlJa304
32la3Jb
31COla351
1!7oJ.lt9
315a312
313~297
3Ua2to7
309.103
503
-.27~
502
-25 .235
-2"".216
-23.26 ...
-22.373
-21 .. 5)6
-ZO.149
-20.007
-19.30b
294~346
-LS~316
292..115
269.993
287.7<;'9
-1" .. 850
-14 .. 404
285G 594
1:16.&61
-13. .. 569
-!l.iH
-U .. SOl
-12.",0\0
-12 .. 093
l14.4Ll
212d44
269. Sol
267 .. 580
265.284
-1l.759
-11.418
-H.lZS
-10.829
-10.541
262.9dO
26O .. 6b1
lSS .lH
256.GU
25J.611
-10 .. 263
-9.994
-9.115
-9.4S3
-9.. 240
2~.l.319
281.153
218.9lb
Heat of Formation
Th~ ionization limit oi
iU'gon ()271D9.9!O.1 em-i) reported
za'tion limit i.s corw'1!l't<:d from
to :';.cal/mcl using the factor, 1
lacest CODATA fundamental constantS
(~).
kcallmol in LlHf
(~) is ilQopted d5 lIHf(i for Ar+ (g). The ioniX 1Q-3 kcal/mol, which is derivd [rom the
Moore
7.85911~~
The uncertainty in the" ionization limit
corr~spond!l
to an uncE!!'tainty of :0.0003
The. value of t>Hf 298 is derived from ll.HfO using auxiliary JANAf dolla (~).
O'
Heat Capilc:i"t:y and En'trop

Th~
information on electronic energy levels and Quantum wlOi.ghts by Moore (~) is in~omplete because many theore'tically
predict~d
levels have net been observed.
Our calculations indicate that ilny r'ectsona.ble method of filling in "these missing
levell' <lnd cutt:ing off the surr.m.ation in the partition function
{~.>
has no effect on
This is a resul1: of the high energy of illl levels Ocher -rhan the gr'ound state and the
over- 108,000 cm- l >lbovc the ground s'tat~.
Since inclusion of t.hese upper levels has no
(to 5000 K) we li51: only the ground st:ate and the 2Pl/2 state, with the energy of the
study by Hoore <.~).
l<ltt~r'
level; the next lowest level is

on the thermodynamic fU'1ctions
state tcike1'\ from a more pec:ent
Th," reported uncertainty in 5
constdnts, dnd energy of the 2Pl/2 st6lt~.
is dlle to uncer-tdintie5 in the grolm iOJ:'mula weight, fundamen"tal

199
Extension of these calculations above 6000 K Indy r~quire consiceration of 'thc .'1igher
excited states and utilizo:tion of proper fill dnd cut off procedures (~).
The 'thel'Jroodynamic f unc tiOllS reported here agree ;.;i th those by Gr(!en
limits c.f the
<'!
tal.
(i)
\mct~rtltint:y.
C.
r.
(~)
wi tll in th!t
)10
"'1'1
.....
:J:
m
::II
s::
o(')
:J:
s::
o
)10
r-
.....
References
1.
and Hi 1 senra th e't d 1.
c:..
)10
)10
Moorf', NSRDS_NBS_31i, 1970.
2.
E. R. Cohen .!Ina B. N. Taylor, J. Phys. Chern. Ref. Data.,?, G6J (1973).
J.
JANAf Thermochemic.:l.l Tables:
1<.
C. E.
~.
J. R. Downey. Jx'., Dow Cnemical Co., Thermal Research, 'to be published, 1977.
~lcor.
U.
ArCd,
3-31~77;
e-(r), 3-31-77.
S. Natl. Dur. 5td. eire. 467, Vol.
I, 19l19.
6.
J. W. Green, D. E. Poland, and J. L. Margrdve, A!<L-191, 1961.
7.
J. HiIsem"dth, C. G. Messina, and W. H. Evans, AFWL TDR-54-4\i (AD606163). 1964.
-13 .. '"In
OJ
rm
jn
....CO
Q)
II.)
en
c:
"0
"0
rm
s::
m
z
.....
March 31, 1971
!='
~
...
.........
(I)
CD
UI
......
.....
!'-
"
:::3"
'<
!II
(')
:::3"
BARIUM MONOSULFID[ (BaS;
III
BARIUM
MONOSULFIDE
( BAS)
BAS
:xl
III
:""
<
T. K
cp~
Z98
:z
300
400
soo
1l.80Q
12.22'1
...
600
100
'00
:"
CO
CD
""
::
BAS
-110,6! D,S kcal/mol
298 . l5
~llO.8 !
0.5 kCul/rnol
Heat of formdtian
----KibbsfmoJ - - - _
0.000
8 .. 660
11.14.0
11.8tH
oHf
16.7!: 0.3 gibbs/mol
GFW=169.39
oHf
S298.15
(RYSTALl
GfW :: 169.39
(CRYSTAL)
0
'00
ZOO
qOO
S"
:)~oo')
1.155
29.311
25.414
22.400
0.022
1.24
2.465
-HO.SOO
-111.420
~1l2.030
-109. b<t3
-11.19.227
~ 10&. 615
12.920
lJ.160
13.380
21.30.J
2'i1.370
21.123
22.161
n.llS
3.742
5.0)46
U.~10
3 .... 728
.H.1b':!
24.150
-l1Z. Hit
-IU.I22
-120.5d9
-In.tll4
-126.624
-107.863
~ lJ7 .025
-1\J7.317
-104.905
-IJ2.4'J3
25G9o<!l
26.813
21.619
-128.618
-128.653
-126.650
-121:1.613
-128.548
-99 8S.t.
-97 .210
-<,14.655
-92.041
-1:19.430
-128.461
-128.355
-1211023'$
-12d.106
-121.974
-86.326
31.142
13.180
35~491
36.11.4
)1.854
38.923
16100
1100
1800
1900
2000
t4.IISO
15.1.166
1".250
15.429
15.610
l'.~ 520
14.699
15.795
15.q~J
4J.dBS
41.193
29.830
30.50tl
31.15':)
44.2d5
4').051
45.19')
2300
16.1b6
4b.SO"
l6.350
lb.52'1l
41.l9!.
41.t:lbf
16.710
1&.69b
17.0ao
11.261
4d.519
17.440
2t1~3a9
29.12.5
42.bOO
4..l..4/39
6.313
i.720
9. O~8
25.01H
39.931
2.400
2.800
2.,11,)0
3000
41.,,7;
IB.731
14.150
14.H6
2600
HIlO
-llO.594
-110.419
la.737
1 <,I.7v~
20.103
12.600
31.186
]2.391
32.916
33.5'02
3't.09oJ
34.622
lO~lr15
H.SSl
l
}~305
110.148
16.209
1.7. baS
19.18S
20.101
Z2.135
ZJ.181
Log Kp
-llO.S'>!"
-LlG.Sll
-1106796
-HD.SOO
IS. SlO
22.264
25.033
13.96,.
2500
-2.50Q
-1l0~O27
-109.650
l"lFI"IITE
.2416:H8
120.230
tlO.HS
79.974
59.b18
BaS(c) + 2 EC1(lOU H 0,aq) .... B,,-C1 (100 h 0,aq) ..

2
2
2
auxiliary datil.:
~H298(HCl'lOO HzO,aq) :: -39.657
aq) = -2D7.80J kcal/mol (_~).
-84.227
-rJi.635
-19.049
-76.470
H.ltl~
(c)
'11.912
".093
g.356
26.946
28.553
3S.13~
30.179
31.6B
)5.641)
3b.129
33.lt85
l5 .. 1to5
-121.843
-161.071
-160.160
-If>O.490
-160.Z60
-13.898
-70~ 101
-65.918
-61.8()4
-57.759
ene~gy
3b.605
16~81fr\.
31.1)10
38 .. 581
37.523
ftO.BIb
-i6Q.ulO
-159.916
-159.802
-lS9.1l1
-159.000
-53.b61
513
-45 .. 489
-49~
-.l~4'tOa
-37~3l9
functions arc par-tidlly based on the estimated
co
data (above JOe K)
Thus the ?"leat of formation of BdS
(~.' ~).
We discount.
More information is giver'. in the Sr$(c) table (~)
(2,).
(~)
~~':'~~
Okuno (1935)
(~)
Culver
(~)
Nikonov (1961)
Vapo:riz.JTion
(~)
Schenck (1933)
tquil ibrium
1355-1399
<2.)
Cali"' et al,
Mass Spec
]8l:6-?PO
b 6S ':: lIS
Method
298
Reaction
Equilibrium
Cl95~)
l.M1
6.904
6.269
5.bB
5.049
4.511
4.013
3.551
3.lZl
2.119
The uncertdin'ties
A !.1eight"ed average, lIHf 29S (R;lS,c) :: -110.8 ... 0.5 kcal/lJlol, is adopted in the tabulation.
Range TIK
BaS(c)
S}
BaSO {c) -+
ll
B<lS(c)
BaS{g):;
BaSO~(C)
2.2
-11.11
10
-]7.617.5
298
(ked l/mol )
~~~ __ li'_~
-13.27:!:O 81
6.
89
1400-1500 E:quation
3aS0 Cc) + 4CO(g)
C)
0.85 ... 075
1073-1373 I:qua-rion
A)
D)
l'.H:r
No. of
Faints
973-1173
Equilibrium
U95!.:)
I:)
49.153
10-9.711
50.374
50.962
:: -nO.S!2 kcallmol usint; th!.! :::ame auxiliary d,na..
derived from equilibrium studies is in good dgreement wit"h that dc;ived from heat of solution s"tudie5
the studies of Nikonov (2.) and of Colin et a1.
19.845
11.660
10.8Z8
of BdS in hydrochloric acid solution as lIHr ::
Our analyse!. of equilibrium studies of Okuno (~), Culver dna Hamdorf (~), Nikonov (2,.), Schenck and Hammerschmidt (.!!.),
and Colin et a1. (9), are listed be10w.
The cdl:::ulated 3rd 18."" . . . Hr o C298,ltJ K) may r.ave an uncertaint.y of 0.5 kcal/mol since
11.715
15.913
14.3&8
13.0l0
'"' -9.S kCu1/mol (~), and b-Hf29B(BI!Cl2'lOO H2 0,
(~)
Mourlot (.:!) .:.:lso mei:lsuT'eo 'the heat
-?7.35~].0 kcal/mol from which we calcula'te lIHf29S(BaS,c}
"the JANAf free

39 .. 289
We
quo'ted reflect t.he correction to 29B.15 K a.nd the [,rnbiguity of the exact solution composition.
a Reac 1:io!'.s:
25.357
1.:. = _77.0!LO '-<cal/mol for

28
.::.U_~!_q::_~,o kcaJ./ll'ol based on the following
Sabatier (~.> measured the heat of solution of BaS in hydrochloric acid [.olution as IIHr
AGf"
18.737
14j
j1 00
1200
DOO
IlfOO
1500
noo
INF [N! fE
l8.b90
1'11.800
H"-H"_
-2.153
-1.131
ll.OOO
14~
1000
2100
-(G~-WDI)rr
Ileal/mol
&HF
-106 3F
~~ law
_7.18:!:O.25
~_llO.Z9n.O
9.68:!:0.7t>
.:)11.13:!:2.S
-109 7410.6 -100,7 :1:4
52.6
-:, CI . I. ~ 1:' 0
68. 31!.U, 7 -111. OSt!.:. 0

_
~!./ . : '
.lj.? -118.6
.t
12
:a::
1;;
m
m
" BaSk) + 2 50 (g)

2
B<dg) -+ 2 S2(g) :;- BaS{c) f 3 S(g)
(2hd law) - 65
+ S2{g)
2gB
-I
(3rd lilW)
c 3rd law I'IHri9a is used to deriv<;! l\Hf
29S
l>
{B;;S,c).
Heat Capacity dnd Entropy'

King and Welle:r (~) measu!'f~d the low temper'dtun: hedt cdpaci-ries from 54-296 K.
the tabulation.
The entropy, $'29B
W~ th
51 '"' 2.&0 g:'bbs/mol a~ extrapolat.ed by King and Weller

p values above 300 K are esTimated by gr".phical extrapOlation
H.7:-.0.2 gibbs/mol, is ha!Oec on 5
.
combined
Their smooth \.alues are ddopted in
159, 6
mei'hod E of
ct al.
267).
The C
(g),
Melting De"t.'1
Literature melting data for B<.S(c) are not ava:L1able.
It has been reported (]'2,
!::}
that BaS m. ltS above 2500 K but this
\'alue must: be looked upon as a lower limit.

References
.:..
U. S. Na-r. Bur. Stand., Tech, Note 270-3, 1968.

U. S. Na't.
1.:.
A. Mourlot, Ann. Chim. Phys.
!2,
5.
T. Okuno, J. Soc. Chem. Ind.
Japan~,
6.
R, V. Culver and C. J. Hamdorf, J. Appl. Chern,
7.
B. p, Nikonov and N. G. Otr.1akhova, Zhut'. Fiz. Khim. I.. 14911 (l96l).
8.
R. Schenck and f. liamme:'schmid-r, Z. Anorg. Allgem. Chern. ~, 30:: (]933).
9.
Sept. 30, 1917
M. Sabatier, Ann. Chim. Phys. ~, 5-98 (lBSl),
2.
3.
BUr. Stand., Tech. Note 270-6,1971:;10 (899)'

421 (1935).
~,303
(1955).
R. Colin, P. Goldfinge.r, and M. Jcnnehomrrte, Trans. f6!"sd.:'lY Soc. ~, 306 (1951.1).
10.
JANAF The4'mochemical Tables:
11.
SrS(c) 9-30-77.
G. King and W. W. Welle"!', U. S. Bur. Mines RI 5590. 1960.
r.
1. rvans, and C. B. Alcock, "Metallurgical Thermochemistry," f01,.lrth Ed., Perga)11on Press, Oxford, 1967.
12.
O. Kubasche.wski,
13.
K. C, Mills, "Thermodynamic Data for Inorganic Sul!"ides, Selenides, end Tellurides," Butt.erwo'l:'ths,
14.
L. Brewer ct a1.
>
U.S. Atomic Ene.rgy Commission Pub1. AECD-224iCMB-LB-15_5) 1948.
London, 1971<.
BAS
BARIUM
MONOSULFIDE
BAS
(BAS)
DO "
99.3
t.
DEAL
GAS)
GFW=169, 39
,---------~~---------
T, K
Cp"
SO
o
lOa
zoo
0.000
"6
300
_0.
.0.
50.
100
'.0
900
1000
. . 00
HOG
2900
. . 00
3000
uao
';i
III
;:I
J
~....
...
6O~Zlfjl
-O~U6
9.1~'9
59c4-53
O~OOO
9~OlO
8.oft97
5'i1.SQb
61 .. 960
59.453
00016
5"'.76>:;
60.429
1.751
'iI. C.? 4
8.062
1.06b
8.tl5S
8.896
8.925
6 .. 946
S .966
9.080
9~ III
9.17d
9.Z55
2500
66 .. 69Q
S6~14G
59$".5~
1600
1700
1800
19JO
20 . .
2300
HOG
6"~5~O
61 .. 151
6&.908
b8e09S
49.151
70.095
62 .. 583
bl .. 255
6).89)
70~9'50
ll~73Z
q~OlZ
1Z.~;J
9.029
13.121
13 .. 145
9~OSO
9~3'jb
140330
1'. .. 881
lS.itO'"
75.90]
76.380
ol .. ~Ha
64.1ft96
05.061
65.608
\l.an
&~OOl
5~U3
-8e720
b7.073
61.'516
(:07.940
68.346
bd .. He.
B.oU
lZ.521
13.435
1,..357
IS.287
-1 ... 108
-l5.iIf9
16.229
11.186
18. l60
l'i1.1S&
20.l77
-1701~1
70.80,>
11.115
71.416
71 .. 713
72 .002
8t.002
81 .... 10
81c819
eZ.22'1
82.6311
7l.Z8o&
12.565
72 .. 839
28.30.y
29s612
73.10'9
31..006
73.376
3l .. "'23
83.051
1'3.ob39
7).899
1.397
l.Z16
-55.770
-56.2050
-56.bl6
-19 .. 816
~11!l .. 678
-11~ 526
-16 .. )61
1 .. 161
1.052
-15~183
J.9<4t8
-5b .. 99Q
-13, .. 993
0 .. 849
-5J'.353
-Ue79lt
0 .. 7s&
-57.b7e.
-51 ~911)7
-S8~ US
-11 .. 586
-10 .. 369
-9 .. 10\5
0 .. 666
0 .. 5U
0.500
tllt.btl6
74.662
40~il1ll7
.500
50.1JZ
51.891
';).612
55.332
'H.J.y"i
-59.259
-1~'97
-59~]6a
-0 .. "5
88.604
l35
1!19 .. ~57
'11.282
77.'501
58.161
bO.iltb4
77.7Z9
62 .. 158
-';'1.7)S
-59.ti2)
-59.911
17 e9S0
18 .. 161
bJ~ta41
-60~Q03
6'5" 511
-60.109
....
5000
17.213
17.192
17.146
8l~ 7603
88.119
bd.4b5
5100
11.077
"'00
16 .. 990
n.~Ol
1j'i ..
5300
h.8d6
89 .. 712
5500
16.168
16cb19
S60D
5700
16.502
16c3'S7
"'0.
-5'111.138
76 .. 1.1:4
1lh360
1().594
76.826
77.0S',)
81.031
4100
4800
-7 .. 915
-6 .. 619
-5 .. 4<ltO
- .... 19$
-2 .. 948
7~eb86
17 .. Lb9
17.206
4600
~58~"'S'il
-58 .. 66)
41.729
0 .. 385
"'50&0>1
"6.7S1
40,,"58
86~ 272
86.655
90 .. 019
....,
16.208
90.377
90.0&608
9t!.9'51
5~OO
16.0S5
~n
6000
15.90l
'H. 1095
.. 2Z1
3.111
2 .. 913
2.692
2 .. 4dU
2.29'i1
-5"' .. 80\5
16.18&
es.bS)
]~l9'i1
3 .. 20S
27.020
4000
-58 .. 814)
-59~OQ()
:!:
a. 0
kcal/mol
[2.635]
[0.09339]
[0.000713J
[294.1J
[3.075]
[0.0784J
[0.0004]
[234.8J
[0.9]
[11i'200. ]
[0.0004]
[23l>.aJ
[0.9J
0 .. 143
0 .. 041
0 .. 021
-0 .. 037
[0.078l>]
2.635
0.09339
0.000713
294.06
3.075
slr+
26997.74
2.7!J6B
0.OS591
0.000435
253.9(:
0.4373
study of Colin e.t al. (~).

do
larger uncertainty in the derived quantities (ll,Hf o
DO>'
aHfhs '"
recommended value for DCi(S",g) '" 100.S9.tO.Ol kcal/mol (!). we calculate Da(BaS,g) :: S9.3:!J kca1/mol. A linear Birge-Sponer
e>:trapolation of the Xl!:+- gt'ound state based on the da.tA of Barrow et a1. (1), after an ionic correction due to Hildenbrand
'::) yields the dissociation energy of DO : : 99.8 kcal/mol for the products B;(15) + S(lD). The xlr+ ground state cannot
dissociate 'to ground stat.e Atoms. It" the dissocia.tion products are insteod Ba(3 D ) .. seJpJ. analogous to 'the work or Field
Bo'th of these values are uncer't~in due to the very
et al. '} on SaO, the dissociation energy beeo",e:;; 0'0 '" IOO.!J kcal/mol.
long vibrational E:Ktrapol11tion.
Source
(~)
Method
Colin (1964)
aReactions:
A)
Reaction ii
Mass Spec
Ba(g)
No. of
Points
6S
Gibbs/mol
2nd Law
10
_2.5:4.9
-3. 37t9.8
Z9B
is used "to derive l!.Hf
Heat Capacity and Entropy

Electronic levels (Too) and vibrational-ro'tational constants of the observed states are from the optical study of Barrow
et 41.
(!.)
and the micI'Ow.!ve work of Tiemann et: al. (~).
Other low-lying electronic states and their vibrationtll-rota.tional
const"ants are estimated in isoconfigurdtiona.l groups by analogy with SaO (~) and from trends observed in the known states of
the other alkaline-earth oxides and sulfides.
Q;
The thermodynAmic funct"ions are calculated using firs"t-order anharmoni.c
corrections to
and Q~ in the partition function Q '" Qt.rQ~Qtgiexp(-c2t:i/T). Uncertainty in "the ener'gy and molecul.ar
constants for the estimated states may contribute as muchl.as 2-3 gibbs/mol to So at 3000 !C. The molecular constants have been
corrected to the natural isotopic abundances.
-60~603
14 .. 7)]
-0 .. 546
L6.012
-0 .. 583
on
::I:
iii:
~r
;;!
m
~
=
en
c:
"'CII
."
iii:
rn
R. Colin, P. Goldfinger, and K. Jeunehomme, Trans. Faraday Soc.
-UO.7SZ
:D
iii:
....
E. Tiemann, Ch. Ryz.lewicz.. and T. Torring, Z. Naturforsch. 3U, 128 (1976).
-1l.S\)7
99.U3.0
{l3aS.g).
4.
-0 .. 426
-0 .. 41)1
Kca~/mol
9.03t3.0
""::I:
....
jn
29S
2.
10.. 913
12.184
29S
DO
boSS::: llSro Ond Law) _ aSr o (3rd Law)

c 3rd law bHr
3.
1l .. 4sa
3rd Law
1.68'!2.5
6Hf
S2(g) :; BaS(g) + S(g)
-Q.2'1]
-bO~ZU
29S
/(kcoEll/mol)
1846-2120
-0 .. 196
~o~ 246
-bO.3!J6
-6ag.ft64
hHr
Range T/K
4 .. 585
lO.lt4\)
72 .. Q53
the heat
Using auxiliary JANAF data (~). and the
-.i .. 092
68.812
OUI" value of
sulfides
7. 35 kC6.1/mol obtained by Hills (.) (using different free energy functions) in
-0.145
67.169
;Z
our experience Wi1.h related work on other alkaline earth
3~32S
-0.339
-0 .. 383
,.
,.
(BaS,g) '" 9.03.t3,Q I<:cal/mol. is based on the KT.ud~en mass-spectrometric

29S
Our reanalysis of their ion intensity data is given below. Although the la:rge drift would suggest
0 .. 810
7.11l
a.316
9.645
c..
[2.881
1l<!JSO.
2 .. 066
78.606
79 .. 0''''
19 .. 220
73~bSl
0 .. 422
0 .. 34'
cm-
0.6828
Heat of Formation
The adopted value of the heat: of formation. lIHf
1 .. 8060
0.276
0 .. 208
~?ie'
[2.sa]
-59 .. 5~1
-5'i1~6~'j
78 .. 3U
78 .. 596
(11i000.
-!)~."'~tI
5~M7
crn-
379.117
a recent critical compilation and llHfhs '" 12.0 kcallrnol preferred by NBS <.~).
1.525
H.i56
14.410
~,
3~Sll
3 .. "'01
-20 .. 937
83 0 462
83.872
84.280
cm.-
of formation is intermediate between
-5411.346
3900
0.000314
and oxides by the same authors indicates that resul'ts det'ived from a ttird law analysis are preferr--ed.
10661
Hc882
35 .. )81
36 .. 920
38.'993
~l
0.103160
lc631
-22 .. 04]
-27.324
-20 .. 302
~, cm-.l
2.5067
!e~
I!.i
) .. 905
3 .. i.,]
2 .. 123
1 .. 959
14.d02
15.194
15.55eJ
15.89J
eS.08Y
85.48b
9.03
Al!:+
(!)
4.451
4 .. 2:52
4 .. 010
-29.952
-29.324
'IT
"IT
~)
q>
-25 .. 262
-2~ .. 206
-2).133
~S5.3U
(!.,
4 .. H9
-52.498
-:$2.9\4
-53.410
-53.813S
3600
HOO
leOO
14 .. 911
15.158
75.100)
75 .. 646
-51.001
[12000. ]
5 .. 194
,21.221
22.309
23~ 426
2"".58)
<!S.lijO
13.0.)6)
Uh",,.6
-160154
-160641ft
0.0
','
(~)
".ttal
-28 .. 331
13&5011
13.'1S4
14.381
16.661
lb.84S
lb.99J
17.098
-15.611.
q,.u
xlr+
-12 .. 050
", .. 922
.... 693
cm~l
State
(ll
-'5l.lB
-51.683
-;2.016
HOC
41110
44tOO
3.911
-l6.584
-27.312
-28 .. 011
-2'8.661
~Z9 .. 330
6b.6\)'f
11t.910
19.378
19.76 ..
80cl';lO
30.596
4100
-S.630
-8.9It9
i'
Source
1 .. 431
1 .. 411'
3.CU6
-l2 .. 41S
-230344
-24 .. 210
-25.036
-25.826
IO.e.S'"
lZ.6ld
-2.021
-9.660
H.H7
11 ~ 365
11.163
12.183
5 .. 411
loo 720
-1 .. 960
-12~ 16<\
-1Z.706
-13.Z.27
-1301)1
-14.221
7del olt l
18.55ij
10.994
9.. "'2
INFINITr::
012 .. 262
-1.819
7~099
'lI.64'li
9.845
n.2S""
1.00 Kp
b.20Z
-9~ 1~S
7. 9 'HI
8.898
9. SOO
10.70"
b6. L.21
6GI"
-14.991
-l9 .. 0H
-ZO.270
-2:1.415
10&J1'8
10.)108
76.!J39
9~'58Z
l0633
J.Sll
69.111
6'9.472
b9.B12
rO.1S'iI
70 ...... 81
9G496
9.''52
"."ll
5.106
3300
3400
3500
....
AHfO
l~Z17
8c982
8.997
2200
HO_H a. . .
(1.077
8.492
6j~"'.H
BAS
3,0 kcal/mol.
J:
Electronic and Molecular Constants
~---k<olImoI------~
-2.284
-1.5M
t\.690
S.193
INFHUTE
9.4~
t.Hfh9.15
0.10 gibbs/mol
:!:
169.39
Syrrunet:ry Number '; 1
0 .. 000
5()~ 852
1100
1200
BOO
1400
1500
"GO
-(C"-H". .)!T
"'HfO ::
3 kcallmol
5298.15 :: 59.453
(I
GFW
(IDEAL GAS)
BARIl.fM MONO SULFIDE (BaS)
References
1. R. F. Barrow. W. G. Burton, and P. A. Jones, Trans. faraday Soc.
!1.,
~,
D. L. Hildenbrand, "Advances in High Temperature Chemistry," Vol.
!..
....;Z
902 (1971).
306 0961i).
t. Eyring (cd.) pp. 19B-206, Academic Press,
New York. 1967.
lian (19711).
5.
R. W. Field, C. R. Jones, and H. P. Broida, J. Chem. Phys. ~.
6.
K. C. Hills. "Thermodynamic Data for Inorganic Sulphides. Selenides. and Tellurides," Buttel."Worths, London. 1974.
7.
U.S. Nat. Bur. Stand. Tech. Note 270-6, 1971.

JAHAr Thermochemical Tables:
Ba.(g) , 12-31-70; S2(g), 12-31-65. S(g). 6-30-71; BaOCg), 6-30_711.
a.
BAS
Silolpt. 30, 1977
....
........
i
...,
....
:..
OCI
,.
~
r~
~....
....
zp
...
~
=
NO
Gl'W :: 41.07213
(CRYSTAL)
BERYLLIUM 110NOSULfIDE (BeS)
.'lEfa :: [_55.3
MONOSULFIDE
(CovsrAd
GFW=41.07218
_ _ _ _ giblbs/mol _ _ _
T. "
0
100
200
2
Cpo
8.130
8850
-(G"-W.... )rr
s.sso
BES
(BES)
BERVLLIUM
""_H
0.000
M.r
-56.000
dGr
-55.615
Loo "p
40~810
AHf
3s3
z9a
(BeS,c)
"
_55.0:!2.1 kCi:ll/mol.
This is in
8.200
10 .170
11.400
8.901
11.0541
lJ .. 951
80850
9.196
600
12.200
12.750
13.1.80
13.540
D.B40
llOO
1200
1300
1400
!.SOO
U.094
1'1 .. 320
14.522
1600
1100
1600
1900
2000
14.920
15.02"
15.13J
15.241
15.350
2'1.562
2100
2200
IS S5
15.560
15.665
15.710
15.875
15 .. 980
16.085
16 .. 190
16.295
16.400
100
'00
.00
1000
.2300
24()O
2500
2600
2:700
2800
2900
3000
H~b90
l~. B07
40~5S7
-5b.b16
-51>.917
-55 .. 6T2
-5'5.527
-55 .. 21S
3.204
4.452
5.150
7.086
B.455
-51.193
-57.311
-70.374
-70.094
-6'11.809
-54.839
-54 .. 437
-55.l16
-53.339
-51 .. 494
1ge915
9.852
-69.523
-69.2"'2
-66.966
-6Sac9'i1
-68.447
~9 ..
~.9lJ
0.015
O. '940
2.022
16.1 10
lis&OB
19.7&4
21.338
22.7til
10.770
11.b7;t;
12.511
13."'65
lit. 325
21t.l12
25.J4<1
26.502
17e')85
15.155
Z8~ IbO~
15.954
11.273
16.721
11.fo!l9
lS.168
12.716
14.171
15.651
-5~.OOZ
675
-47 .. 8S4t
-46~ 115
-"4~368
-"2~t.39
3J .. 33~
.z4~lH
1~.996
15.\)115
ll.952
1l.2"4
9.db9
S.Hi
1.153
-40 .. 848
-38.91b
-37 .. 124
-)5.290
-334H
5.519
!ii.Oll
4.507
4.059
3.b51:1
3.h688
34.41u
35.10 ...
35.113
?~.. 41 ~
2l.911
22.463
22 .998
24.731
26.282
21.843
29.41'5
30.997
-69' .263
-btl.9l4
-(,lhSbl
-bb.lOS
-67.847
-31.676
-29.89'S
-,28. 127
-26 .. 376
3.Z97
Z.910
31.043
24~50S
-67.483
31~b48
24.984
-22.920
-21 .. 21<\
38.235
38.805
39.35q
25~
441
32.590
..!4.19J
35 .. 807
Z5~
8.;18
H.~31
26~311
39.060
23.51&
24.02")
-H.llS
-lHc172
-131.1 ......
-13b.50a
-2"'~643
-18~Ul
-14.160
-9.930
= MgO{c)
+ BeS(c) by assuming
:: 0
(.?) ,
BE S
2.1 .'(cal/mol
(.~).
additive ent"rapy constants (lJ) give

mol) 7.4
(~),
8.0
(~),
and
a~i.j
(Z,).
s.s
we estimate Cp298 :: S .13

Comparison of this vallle with c~ data
redsonable.
stand.srd entropies fo!" other alkaline-eart"h oxides and sulfides suggest values for'
We adopt 5
298
c~ data above 296.15 K are
gibb~/rnol..,
t\ grJphical compari!:.cn of the
in the range 9~lO gibbs/mol while
(Kelly's) and 9.3 (Latimer's) gibbs/mol.
estimates ha.ve inclUded (in gibbs/
= S.Sb-tl.O gibbs/mol based on ca1:iorl increments for a series of beryllium and
magnesium compounds.
Melting Data
No literature melting data are available.
-70.965
-70e6JO
-7';hZ93
-69.9')3
-69.0..,9
30.1.06'9
.!:
2
the va:lue for the heat of formdtion preferred by NBS
fo~ dll the alkaline ea::"th o'Xides and. sulfides (~) suggests "that our estimdtt"
'the re.m.d.ining alkdli.n.e-c05rth oxides and
17.13tl
18.035
20.143
21.661
23.191
de!,",eem~nt .>'ith
estimated grap1"',ically by comp<Jr.i.son with 0., B-BcO (2),

Sever-lSI methods of estimation predict tha.t the-value of 5i98 should lie n8dr 8.85
b.9Z&
6.21..!
180851
19.508
20.141
20.751
.21.341
31.331
32.152
32.931
5) kcal!mol
He.1t Capacity and Entrop>::.

No low-temperature heelt capacity Or' high-temperature enthalpy m~dsurements hdve been reported.
gibbs/mol from the I'eac"tioll BeOk,cd ... MgS(c)
300
400
'00
']
Heat of rormation
Von Wartenbcrg (!) hdS measured the ;-,eat of solution of Be and BeS in H S0I>'
The differencc between these two heats gives
2
6Hr
,:: -S1.3S!2,1 kedl/mol foZ'" the. reaction Se(d ... H S(g)
aeS(d oj- H (g).
Using auxiliaZ"'y JANAF (U dd1:ii Wf! calculate
kcal/mol
C_
:!:
6Hf298.JS ~ _56.0
[8.8S!. 1.0] gibbs/mol
5198,15
sulfide~
ReO and BeS
hdVC
a different crystal strLlc'ture Cc~bic. zincblend~ type) tha.n
(cubic, NaCl type),
Refe.r-ences
Von "Wartenberg. Z . .>\norg. Chern. ~, 136 (1943).
1.
H.
2.
JANAf Thermochemic-,!l T.. bles;

H Sig) 5_3D_77; H (g) 3-3J-77; MgO(c) 12-3J-74; S:rO(cJ 12-3:'-72; CaO 6-30-73; BaO{e) 8_30_74;
BeO(c) 12-31_74; BaS(C), SrS(cl,2 CaS(d, MgS(c)2 9-30-77.
Z.b73
,.402
2~ 154
3.
4,
S. Nat. Bur, Stand. Tech Note 2"10-6, 1971.

D. R. Stull a.nd H. P:::,ophet in "T:'1e Chdr4c'terization of Higi'. Tempe:ratu:rc Vapors," J. L. Margrave, [d, John Wiley Sons, Inc.,
New York, 1'356.
1.921
1.717
1.1t37
l.C6?
0.723
5.
6.
7.
V.
P.
M.
by
A. Kireev, Zh. Obsh, Khim. l.... 1569 (l9 11 6).

J. Spencer, Atomic Energy REl,views No. lj Beryllium, Internatio;"lal Atomic Energy Agency, Vienna, 1 973
V. Po. Karapet'yants and M. L. Kdr'Upet'yants, "Thermodynamic Constant5 of Inoroganic and Organic compounds," Eng, Trans.
J. SchmoraJ.:, Ann Arbor,
Sept. 30. 1977
(')
:::t
)10
en
IT!
IT!
-t
)10
BERYLLIUM
(IDEAL
GAS)
DC ::
BES
(BES)
MONOSULFID'
Gr'tl =
(IDEAL GAS)
BERYLLIUM MONOSULFID (BeS)
nHf'O = [62,4 :t 15] kcal/mol
[80 1 15) kCi11/mol
n!if 29a . 1 !,:>
S298.15 :: 50.23 'i 0.10

Symmetry Number :: J
I:lec"tl:<onic and Molecular Constawts
o
'JO
_ _ _ ~/mol - - - - - Cpa
S"
-(Go-Ho. .){f
O. \.1 )~l
6.951
2JO
3,
';:!J.045
').06b
".JS.,.
6 ).0}5t!
'''.260
5.198
51. tl9
,~.1
o.dJ4
<.)).':1"0-'3
Sd.Q12
106 ..,41
5l.f)9j
1;.3.195
51.140
5.2.39'"
2.311;.
J.20'il
60.917
60.<&40
4b.93S
46.142
46.534
lb. J:"4
H.40t;
29.4,,;:)
1.7.512
54. d26
.... ')<.1
1"0'.1
<;.091':>
1'),)0
loJ.3M
0;.
J6<,1
'6.8'}4
16JJ
1 !.1J
lj,IO
\ IJO
2 lCO
l-j,7'59
11.": ,;1
11.722
e. .... 54 ..
57.ll4
l10~'
1::1. ,141
ZlJ,1
1 ~. ,Ql
13.&1'.13
b;I.:!'1l6
b.llL
i>J.'3tJ~
14.,)d':
6/).95t>
))u
Iv')
";5.)bb
)5.ddJ
'i1'>.37t1
6'.:-.1l
58.192
14, tq",
l:..l':>i
14. ~"
1'1:.2;,)
' ... Idl
11. liZ
11.249
!4.
1 ).Z13
1j.',')1
' .... 16"
)-'I'.>
57.1%
'lS.t.l)
~'-' .J24
12.63'-J
.1&7
61.37.1
bi.bH
6l.J3!)
61.J43
b). ) tit!
13."" ~(,
ll)(l
7 :;11')"'1
(d. 9 'hi
j'j':.J.)
13.,,'>";
lJ. "",
13.':>97
-/4.d}f.
64.3.)4
'\,1))
1..1.' .:. ..
]5.1..77
b4.(,(l4
Jll'\
I).HI
1., . ,104
).J.):)
lJ. t..,,
13. III
,.,."fj7
05.16>;.
7&. J31
6').466
HJJ
..I I}J
4.922
6~
bqQ
1~ 603
S.541
9.513
10.522
11.51612.675
D. a2l
1.5.019
lb. Z6}
6) ~/;>db
0 4 .8<,/7
4'.i .. 424
IH.33l
42~4n
42~4l0
4Z.)87
17.546
1C-2~'552
0.543
ll!.i!.6S
41.bll
t> ..... lO
42.818
42.9112
43.158
5.294
3.660
&8'"
-It.. 461
0.104
0 .. 144
O.. OH
0 .. 004
H.511
32.'f31
34.324
~5. 104
]7.011
-26.048
0.811,
~0.OS8
-l5 .. 647
t.(&(9
-2~.Z61
Z.527
-l4.~39
4~
-O.Ll5
-Oelbl
-Oe2la
-Oel61
36.423
]9.762
-24 .Z06
5.(H)5
-23.CI'H
5. til 0
'01.086
'\2.396
-23.597
-23 .. JU
-23.068
b.60Q
6.<lb2
"'.130
-27~Hl
Zti.o'H
~2~ ..
-24.8n
Tr.2H
66.271
66.537
40.24 ...
41a ')01
66.191
61.0100
48.71,7
49.982
(>1.200;.
51.106
52.420
53.625
54.d21
56.008
-21.tl63
-Zl.173
-21.102
-21.6.51
51.188
51;1.361
59.S26
60a 686
61.il39
-21,.b20
-Zl.608
-on.bl?
-21.644
-21.690
51;)<')
"I )0
'.0200
ll. 76J
11. l.o91
51 .~u
11
o!
2::;
5~OO
Ii.:>!! ...
5'>JO
11.5)1
5l.()O
U.4S3
11.40)
1l.35b
51 JO
5dOO
'H"O
h'
e:.'
11.31Z
ll.lTZ
07.5,2:,
61.760
61.99')
b~.21b
60.438
\:Il.lJl
b).31ts
..H.~)JO
('8.6,6
(,u.:Hf)
69~
080
6"~286
ai
l.Jll!
3,j02
I tl 7
7. 'oJ}
o.lab
1 O"vo
Il.lbq
lZ.1I29
-0 .. 607
-0.630
15.19"
-O .. ~'90
16.'543
L 1.Z::.fI
lB. JHl
i d. Itl~
19.534
-O~ 109
-0.721
-0.144
-0.760
-0.71t.
-0 .. 192
-0 .. 807
-0.e21
-0.8)5
-21.15'S
Zr...lb'j
b4~
130
-21~8H
6.S .. Z68
bb."Ol
61.'530
-21.938
2!0"i38
ll.79422.545
.21. lOO
-Zi.()5B
-1l .. 19'S
-0 .. 4'\> 1
-0.418
-.) .. 507
-0 .. 5).4
-0 .. 56.0
-0.564
-O~b71
69~b8a
"(il.26')
-O.UO
-0.415
1).-.)4)
b9.ij84
10a016
-0.304
-0 .. 143
1l.730
13. 53~
14.2'>2
dl.lJl
SI.HO
dl ~'i2:~
6q~ ...
lb:t:s'lSl
-21.97~
)~"')9
~hH7
-0 .. 889
-Oeb87
-Oe503
-OeH3
-,) .. 116
-0~031
-22.815
-22.621
a2Z .. 42'9
-2:2 .. 157
-22.105
qJ
In
~~
[1. 90151
[0,6590]
[0.00605J
1.9075
7842.9
65S0
0.00654
-1
~~
cm6.137
[762,1461
l ~ . 12]
4.12
0.00505
752.46
[S.lq1]
[130lj.8.4J
[2.000J
[0,5997]
[0.00S9)
[21000. ]
[1,8137J
[072994]
[O.00604J
(851. 3S J
[4,aSJ
Co.
1. 8137
0.72894
0.00604
851.35
4.85
l>
Z
l>
-n
Heat of Formation
No experimentl'!l data are available on BeS(g).
We estimate DoCBeS,g) by the method of Hauge dnd Margrave
data involving known bond energies and force constants of the gaseous diatomic oxides and sulfides.
e.nergies of 'the a.lkaline earth monoxides. taken from Srivastava
(~),
extrapolation of the ground state yields D'DCBeS,g) :: l:i.5 kcal/mol.
?.?__ !:s:~_Vmol.
q) based on
3ase,j on dissociation
dissoc.i.'ltion energies of the alkaline earth sulfides
and force constants calculated from J.ANAF d.'lta (,!>. we calculate D'D(BeS,g) :: SO .. JQ kCiJ,]!mol
state products D3(BeS,gY ':
~~!
997.94
[671.6]
2$868.6
(!)
1
cm0.79059
A normal 1inear_Birge_Sponer
Aft!:!!' correcting for ionic charac'ter (~) and for excited
See the discussion of MgS(g) (~).

U~iing auxiliary JANAf data (~). we calculate lIHfisa{BeS,g) :: 63:t15 kcallmol.
These :values a::o very uflce::-tain,
We adopt
Hedt Capacity and Entropy

The sp~c:trosc1)pic cons'tant'3 of the obs{!.!'ved stat~s taken from Ch\:!et.h~ e:t lll. (~) are correc:t'<!.c 'to account for <:he
0.3bfl
43~692
12.')'il;
ll.<'i)l
11.')17
11. ~)1
[6600.J
'IT
A'IT
~!
1. 7~15
-2 .. 269
-1 .. 92'8
-1.625
-1.354
-l~ 110
-l.?tl9
-i.e44
Q. ,~ ... l
-J. ,)';.5
44.974
12.1 ~
2.)
~,
(!)
-E.e~
&i
0.0
DO{BeS,g) = ~ kcal/mol.
43.344
b5.142
"'OJ
BE S
[63 ~ 15] kcal/mol
::
-3.).45
-2 .. 611.
43.531
Z4'''17
Z;.1)39
n.2fJb
66. HJ
4tl1J
4J.)J
Il.3tl5
1t2 a 'oO'J
426461
'~.b()5
46.):l
159
-6.026
~., e
-).694
1~.(Jel7
(")
-B.SSO
105 .. 631
U.'j"J
II
-lltelo-16
-l1eZ57
-S.UH
-",.)38
12.701
1.:.03'>
12.,1"
1.?4li
1l.?92
7i. i4>;
-:H. 314
-31.089
-ZSeb41
-1.8.880
2 (.9/5
2,). I 4l,
4o e OflS
4'j~d59
4100
7/.;;1;:14
(!.
INF INJTE
-128.950
-bO.061
2' ~.bd7
21.1,i71
46~l15
:. l!)U
n.H'l
39.~1t1
2J.122
21.602
23.002
]<J.1l3
~' )01
xrr+
(~)
Log It.
-1
~i~
State
Source
(~, ~)
&.20991
b2.213
01.5(:00
9. Jl"
'" .'241
ll.\~":io
&3.000
0.0[4
13<10
JlJO
,.t>'11
63.lIl
6>2 .... 24
'59.003
54.910
!iD. i~7
0.169
1.559
12JO
-1l.10'5
0.000
",,14
2M,h)
2SJiJ
~r).aq5
~O.
2.1VO
L'H:J
:Ill
41,]09
11)J
l!-
62.944
/JO
lh)o
;i
6Z .. 424
~1.~O"
1,0,)
100
::r
-2.098
56.5608
50.234
7.365
7.TH
!1.J3'"
001
INFINITE
5 11 .234
5J.527
'5t:)
~
'1:1
).)00
42.'H2
~J.234
'oJ::!
2.
~-------.~~--------
HO-W. .
aGf'
~r
'>1021Y
5.: ... 5)
,)' Zlt
'"30J
07218
GFW=41.07218
T. K
~l.
!"..'!Itural abundancet; of the elements.
o(')
::E:
O'ther low-lying electronic stateS dnd their vjbrational-rotational constants are estimated
in ilioconfigur"tional groups by analogy with BeQ

oxides and sulfides (~).
(~) and from 'trends observad iT' the known states of the other alkaline-earth
Uncertainty in the energy and molecular constants for the est:imated states may contribute as much
as 2-3 gibbs/Illol 'to the entropy above 3000 K.

The t;plitting between the ,Aln and a 3 IT states, .... 1200 cm- 1 , is based on trends in the 'triplet-singlet split"ting observed
by Field
(~)
for the dlkaline-earth oxides,
The Hartree-Fock calculations of Verhacgcn and Richards (1) support this.
theoretical singlet-triplet splitting should be reasonably accurate even though the absolute energies are bi3sed.
Q :: QttQrQv&i ex? (-e,f-i/T),

~S:~
1.
R. H. Hauge and J. L. Hargrave, High Temp, Sci. ::' 170 (1972).
2.
3.
R. D. Srivastava, High Temp. Sci. ~, 215 (1976).

JANAf Thermochemical Ta.bles:
Be(g) 9-30-61; $(8) 6-30-71; 52 (g) 12-31-65; BaO(g). Sr-O(g} 6-30-74; SeO(g), HgO(g),
CaO(g) lZ-31-74; MgS(g). CaSCg), SrS<f!;), SaS(g) 9_30_77.
C. J. Cheethd.tr!, W, J. M. Gissane, and R. F. Barrow, TranS. far-BOdY Soc. ~. 130B (I96S)'
5.
3. Rosen. "Spectroscopic D.'!t<J. Relative to Did'tom.ic Molecules,"
6.
7.
B.
R. W. Field, J. Chern. Phys. ~, 2400 (1974),

G. Verhasgen and W. G. Richards, Proe, Phys. Soc, (London)~, 579 (1967).
D. L. Hildenbrand, "Advances in High Temperature Che.mistry," Vol. 1, L. Eyring Ced.), pp. 198-206, ACildemic Pre!:>s.
New York, 1967.
-
Pergamon Press, New york, 1970.
-0 .. b51
Their
The thet"mo-
dynamic iu~ctiOl\S are calculated using first-order anharmonic cort'ections to Qr and Qv in the partition function
-I
::E:
m
::D
iii:
i:
o
l>
I'""
-I
l;
~....
CD
CI:I
N
fI)
c:
"'a
"'a
I'""
iii:
m
Z
-I
-0 ... 8"9
Sept. 30, 1977
z:
P
.........
...
!
!IO
CD
.....
:...
~
~
:")
f
:'"
i'
SULfUR BROMIDE PENTAFLUORIDE (ErST.;;)
SULFUR
BROMIDE
(jDEAL
GAS)
I...,
BR F S S
[413.6
S296.15
:0
:'t
[79.7
GFW :: 206.95602
15J I<:callmol
:!:
9 ~ J.l;] kC-Llllr:101
O.~J gibbs/mol
(_232,5
BR F5 S
11l] kcallmol
Ground State Quan'turn Weight :: [1 J
----gibbs/mol---_
Cpo
T. K
o
100
'00
'90
:-"
~
~
....
(BRSF
O ::
Vibr-ational Frequencies and Degener-aedes
pr
~
:-
PENTAFLUORIDE
GFW~206.95602
lIHu
(IDEAL GAS)
o~
S"
-(C"-H")rr
000
1l.171
19 .... 09
2~ ..
r9~1l9
'>91
Ha_W_
0.000
Il,fFINITE
60~411
'il S .. 0&8
-1ft,,64S
-3 4 166
10 .. 733
tll .. 879
-2~ZZ9
19 .. 719
0 .. 000
"OIl/mo)
aHI"
-227.890:;1
-229.2'55
-230."47
-232.510
4.Gr
-227.899
-224. LSO
-Zla~603
-212.462
19 .. 1:11$
rq" 720
.'j..)O
.l9~
500
32~
012
87.851
H .. 731
0 .. 0.1
2'cdZ8
5 .. 91<;1
-232.524
-216 .. 886
-231.186
-2.1l .. H8
-20h 802
82 .. 900
6UO
nos]/)
100 .. 71.;1
700
34 .. 544
]13 .. 098
1:5 .. 382
87 .. 950.
9'J.504
92 .. 'H1
9";1 .. 352
9.202
12.60111
J.b .. l00
1<;1.650
23.242
-237 .. 278
-231.7.31
-l50 .. 1,09
-249 .. 625
-Z4'ht26
-188. bft?
600
900
10,)0
lOS.<;66
110.029
114 ~!:Ii 0
Ud .. 59"
l l l .. O'td
91 .. 6l4
<;9.794
lOl.8t.4
lO3.S4l
105.730
.U 866
J0 5 S15
30.998
12';1.223
128.15ti
130 .. 881
LJJ.4'6-
-248 .. &15
-248 .. 097
-247 ~'514
-247 .. 0'5)
-246 .. 532
3r.08~
135.$2':'
1(1 .. ')37
l09~ 2ba
110&928
lU .. 52Z
1I4. O~5
60~
31)0
ZS .. {)63
6(;7
H.238
3~.1'3)
-.i6 5 J73
3t;.. saQ
5(,.1'!l.4
3 b~ 9"a
10)0
lTClO
I.':> )0
19'00
20)')0
37.11)3
J7 .c:2o
J1527~
J7.J2~
J7~
365
399
jl. "'29
37 G 'o!)0
J1~
.Fl,J
':400
2 . . Cl,')
:'-OUy
noo
,7 .... 7'1
375 :'00
H.5l9
':dO,)
H.~j5
"no
IH.r.:n
140.,,03
14.:.217
14".Ul
80~
780
34&182
31.864
H.S59
45. .. Z63
48 5 976
')Z5bQ,
')6.. 421
151
145. (~~3
1 .. 7.692
149.35'5
150 .. 9 .. 9
L l5 .. '.l31
63 .. 886
l1Q~'Hit
11 SeJZ1
L 19.653
1~2e4
7d
1.?O~935
110365
15 .. 11(1
18 5 856
153.948
l l l .. I n
12J& 380
82.605
15~.364
7~b2lt
-1.96.7 .. 7
-l4'5.l26
-13'.1.849
.i!o\.. 741
-246 .. 013
-Z45 .. 495
-244.QS4
-244 .. 472
-243 .. 969
-9a .. 148
U.486
-89.557
-80.402
ll .. 5n
-2103 .. 461
-Z't-2 .. 97l
-242 ~4a t
-Sol.O'B
-44 .. 0'37
-35.006
-25 .. 9'1'5
-17 .. 005
-241 .. 9'il)
-l41 .. 511
9G76Z
8 .. 198
6 .. 79J
~.]1'5
'3sl2:6
2 .. 161
1.487
-8 .. 034
86.356
-l4l .. 01}
-240 .. 561
90&10'il
93.,863
91 .. bl.'il
-21005093
-239562:9
-239.173
9.853
18.173
27.672
-1 .. 415
-2 .. 0U
0 .. <;118
011675
-GooOH
-0& 169
156.124
12:4~~47
1!)tI .. 040
j')')'J
H.S,t.3
159 .. 0319
L25.680
L26.1i10
51J0
jlrJG
37 5 576
37.581
L27 .. 849
128.890
129.''103
I.Hl..d90
131..853
n l'
-238.268
36 .. 563
1..05~L34
-2 .. 571
4'5 .... )4
..,Ob
)1 .. ""'1':;.
161) .. ,51
Ito1.14S
162.901
11..4.024
16'5 .. 114
1080893
112 .. &53
l16.ltlit
-237.823
-237.38J
-236.9109
54 .293
-:J.l03
-1 .. 596
61.138
71 .. 910
-4.. 494
132 .. 791
133.708
134.602
135 .. 471
1.36,.331
1.20.116
123 0939
121c102
1H .. 46fl
13'5.. 231
-2]6 .. 518
-236.092
-235 .. 610
-Z35e254
-234 .. 844
107 ~ 183
115 .. 956
131.167
131.9$5
13d.78b
138.. 996
-234 .. 438
-234 .. 037
124c 722
133 .. 417
)~OV
37~
J<.u0
37~
Y.> '1 '1
597
)1.tJ2Z
L66 .. 174
3100
H.~2q
JoGu
37.1;6
J1.1;>42
1076205
168.2C8
169 .. 180
170.1 Fl
j&OO
.)~OO
4000
J7.64ti
410Q
31.653
37.t..')d
37.662
~lQJ
..,
~oJO
4 ... 00
4:';00
37.1:>61
<toOO
:37 .. 67 ..
.,10U
37.&78
37.68l
4dOO
4'1',h..
'.l001')
37 .. b71
37 .. 61:14
37.607
171 .. 069
i7l.no
11.8bl
17:$ .. 11.d
174 .. 515
175 .. 4()j
110.2\3
-233.251
-23Z.8b8
150.960
159 .. 686
-232 .. 481
-232.112
-231 .. 146-231 .. 362
-231 .. 025
16.l..407
177 .. 120
185.819
194.511
203~ 20)
211 .. aSb
220 .. 558
229.228
217s881
.2"6.'546
116 .. 669
180.438
lS4.Z07
lS 1.. 911
191 .. 141
-230 .. 672
-230 .. lZS
-229 c ge8
-229.6'54
-229.324
147 .. Q03
148.521
1109.130
149.128
L 5a~ ]1e
195.517
19'i1.281
203.051
206 .. ala
2.10.598
-229 .. 004
-228 .. 681
-228.375
-226 .. 010
-U1.773
179 .. l9l
180.02;
5'tOO
')')00
:"'.1.>99
11:10.141
lI.ll .. 1'o4')
182 .. 131
~:"OO
31.101
31.703
H.70S
37 .. 106
37. r08:
5aoo
141 ~224
144 .. 050
1ltS.32:3
1105.965
146 .. 635
147 .. 214-
31 .. 690
H.I':>92
31 ~ &'>I~
,; 1~MI7
::;.900
600rJ
-2H~641
14j .. 965
162 .. 816
lS3sl'tS4
184.139
Ull'o.7<:J1'o
ISS.4ie
1"'3 .. 2&1
80 .. 191
89 .. 598
q8~~q6
lisb.521
150 .. 294
154.060
118,,~"'5
111.000
1 f1 .. 7d3
~d,)O
?100
141.09,2
141.831
l4l.S5b
142~761
-238.
151.828
1b1.595
16'5..3603
l69 .. 131
172 .. 900
5l0~
no')
139,,')71
140 ... 339
1..01.. .. 376
25'S.PilZ
580(2)
1123(2)
597(1)
502 Cl)
225(2)
2790)
892(2)
C"'v
S-f:: 1.597 A
$-Br:: 2.1902 A
Br'_S_ft<:: [92"]
r"-s-r~
;"
90"
(", - equatori.al)
IAIB1C
D.S47J2 x 10. 112 ] r3 em 6
Heat of Forma'tlon
The adopted va] ue of lIHf o cql..la 1 to - 2 2 7.9114 kC.'lll/mo 1 is ca Icul;oJ'ted lit (} K from il S- B'!'" bond energy of 41, LI ~ 1 0 icea Ilmo1
by combining DO wi'th ,lANAI h<!lIts of formation
bond energy c:orrc)a'tions,
strength in C1Sf 5
q)
(1) for SF 5 and Br.
We estilr,atc the strengt:" of 'the S-Br bond. in Et'Sf 5 from
In the case of related sulfur chlorine molecules, we calculate thi;,t the ratio ot 'the S-Cl bond
is 1.1 'times the mean S-Cl bond energy in SOC1'2 (~).
Assuming th"'t 'this rel.~tion5hip helds for BrSr 5 and
we obtain the adopted vll1ue for D'Q{SfS-Br) from fit(S013r-Br} :: 37.6 kcal/mol (~).
h~at of atomiz..nion
respectively.
(l'lHa'Q) .'!nd mean S-F bond energy (jje) a.re calculi:lted tc.' be 1.:13.6:t16 kc.'!lImol and 7l!,4 Kcallmol,
The lat:ter value is identical with that found for ClSf , indicating 'that t'he sulfur fluorine bonding is vcry
5
Thi& conclusion is supported by spectroscopic data (!, ~, and ::,l,
simililr in these two molecules.
5.525
550)
7~
~_~
621(l }
[ 325](1)
Product of Moments of Inertia:
.i!8 .. 853
-117.223
-101.968
~71.269
Bond Angles:
4,7 .. 439
.i!lG26'9
U .. Z99
15 .. Hi
:0
~~-=-
848(1)
694(1l
Bond Dist<Jnces:
68.7l4t
5610368
19 .. 8S3
.33.798
-b2 .. 170
Point Group
154 .. 686
111 .. 897
135.997
-l&O .. ~44
-[73 .. 652
-i64.l21
-t54 .. 646
-l26.~15
~~!
..... K.
iNFINITE
"89.. 938
218.&75
155.7:17
-I't .. osa
Hea.t Canaci ty and Entropy

Microwave (.:!.) dnd vibr;oJtioo.51
c 4V syrr~'l'.e'try.
spectrum.
speetToscoJ)ic (.:!) mea5urements 'indicate 'that
'We a.dopt the structur-al parameters proposed by Neuvil.r .'!nd ,Tache
S reponed by Kewley et aJ. (_~). A more rl2'usible value for the Cl_S_fn angle is
(.!}, indic.5ting tilil.t the bond lengths reported by Neuvar and Jache (.:!) may be slightly bidsed. We place the value5
of S298 and IATB1C in brackets t:o emphasiZe this uncertaint'Y.

The vibr-ationdl frequencies are based on the infr<'lred and laser-excitcd Raman spectra of SrS: 5 recorded under mat:rix
(argon) isolation conditions by Smardzewski ~t al.
We adjust their reported. freQuencies for a mt1trix effect which is
We estimate \0 ::
11 (S-Br wag) and that \1 6 has not been resolved,
6
The principal moments of inertia are:
I '" 3.1900 x 10- 38
A
-6.6 .. 8
-6-..91t5
"'7.228
-7.4'98
1.
JANAF Thermochemical Tatles:
2.
U. S. Nat. Bur. S'tl!nG. Tech. Note 270-3, 1968.
.. 155
(4).
estimated il.S 5 cm-] from gas phase (~) and a:r-gon-mat~ix (::,) spectral data for CISf . [vidence ~vaiJ..)ble for ClSf
(J) indicdte:;
S
S
1
that \IS ::' 220 cm- by Sma:rodzewski et' al. (~) should be reassigned.
that this F<aman band is the low frequency mode
\1
~1
from an analysis of the observed rotl!'tlonal
value (91.6") for the Cl-S_ffl ~lngle in C1Sf

90.hO.2~
-4 .. 905
-5 .. 292
-5.65'9
-6.006
-6.0335
"'8.001
is a sYTI'l".etrieal tOP mol<;!c!Jle possessing
<l)
The adopted bond lenp,ths were calculated assuming 'thi!lt the 3r-S-FII; cond angle was 92" which was estimated from the
from the force-ficld value for ClSF

and IB :: IC ::; 7.1657 x
References
W. Neuva::: and A.
w'. JlIche,
SFS(g) and CISfS(g), 12-31_77; Bdg}, 6-30_71.:.

J. Cnem.
Phys, !~, 596 (I963).
3.
lj.
R. R. S:r,ardzewski. R. . Naftle .;lnd W. B. fox, J. Mol. Spectrosc. 2,. ilLIg (1976).
5.
R. Kewley, K. S. R. Murty, and T. M. Sugden, Trans. faraday Soc. ~, 1732 (196D).
-a..l16
-8 .. 460
-e.616
-8.882
-9.. 080
-9 .. 270
-9 .. 452
-9 .. 628
-9.7'97
-9.. 959
263 .. 1:1'31
171$416
-10.Zi~7
261 .. 110
269 .. 134
-10.413
-lo..S53
-1.0.116
Dec. 31, 1977
q).
::t:
l>
U)
rn
rn
0004
l>
Point Group
BROMOS'LAHE
(IDEAL
GAS)
BRH 3 S1
(S,H 3 BRJ
198 . 15
BR H3 S
lIHfO:: [-14.78! ljl kcal/mol
_,
::: 52 70
t'lHf298.1S :: [-18.7
0.05 gibbs/mol
Ground Sta'te Quanturr. Weight;::
GFW=111.0137
GfW :: 111. 0137
(IDEAL GAS)
BROMOS ILANE (SiH Br)

3
4] kcal/reol
[11
Vibrational rrequencies and Degeneracies
T.OK
o
~
::III
f
....~
z
..
0 .. 023
14.823
16 .. 505
-18 .. 722
6.3BZ29
1 .. 403
-.13~OI0
H .. iJl
64eZ8b
.l .. Q13
4c69<\
6 .. 540
8 .. 4-'i1
I.Oc530
12.643
17.816
19 .. C19
19 .. 911
20 .. 119
.21 .. 450
7 3 ~366
16~ilO
66 .. 867
68 .. ZCO
69 .. 51.4
70~ 797
HOO
1Z00
22 .. 010
85511.
81 .... 41
HOO
1500
23 .. 210
22.480
22.875
2],.4'94
18 ~e 110
81215
83~440
89.263
'9(,,910
92 .. S82
1600
HOD
1800
1900
2000
23.H1
23.9"5
24.125
ZhZ8Z
24 .. 419
lle .. 2H
99 .. 483
HOO
2200
2300
2400
2500
24 .. 5)'"
2" .. 644
100 .. 671
t01.821
2600
2100
2900
3000
Z'h'J62
2'5s022
25 5 016
25s125
255169
107,,820
1.08 s 101
1C'f.554
3100
25s110
1105].80
3200
25s21o&
Z5 .. 280
3100
3400
3500
III
-U~7CO
62 ~ 704
.00
700
800
900
1000
2aoo
::r
12 .. 680
6'5~343
nco
O~OOO
62 .. 182
b6.736
SE .. J.'il4io
62 .. 704
12 ~6 35
24.139
24 .. 921
2-+&896
25s311
2'5 5 340
910 .. 106
95 .. 551
9~h925
!0.2~'iI19
103 .. 'iI 73
10+.988
105,,966
106~90'9
7.2.,041
73 .. 245
14 .,408
7$ .. 531
76 .. 615
17 .. 661
18 .. 671
19 .. 641
eO .. ')Cll
81.5e5
82 .. 389
83~241
S4e079
i!4.886
85 .. 670
86 .. 432
816113
81 .. 894
88 .. 596
89 .. lBI.
UtfItl.ITE
35 .. 686
1&.)86
12 .. 212
-23 .. 474
-1& .. 660
-.1S~ 122
-.13 .. 09'11
12 .. 117
8 .. 263
5 .. 123
-2.3 .. 815
-.10~q85
-24 .. 053
-241 .. 2:09
-24 .. 2:9'111
-24 .. 333
-9 ~a2S
-4~4J6
4 .. 001
2.155
1 .. 814
1..017
-2~221
O.. ~87
14 .. 817
-.i!4I ...H9
-o.oa
11~042
-.24 .. )11
-24 .. 266
2 .. 194
",.'iOI
6560"
S .. 80o;
0 ... 003
-O .. ~OO
-0.1410
-t..031
-1 .. 283
19.)10
Zl .. 615
2J .. Q5l
,,6 .. 312
28 .. 6Cl7
31.100
3l .. 521
35 .. 'H6
-.l~.211
-24 .. 15.3
-24 .. 098
-36 .. 037
-35 .. 9.H
-35 .. 629
-3S~
723
-6~640
-34.722
-34 .. 654
-34 .. 59C
-3 529
-34.475
SJc4S7
56 .. 301
59c 146
6.1 .. 98':
64.822
-3 .. 169
-3..845
69.9H
-4 .. 2lt4
8.:1.604
-12.6 .. 385
-126.24)
-126 .. 103
-125.972
-125.11.4
-125.608
-J.25 .. 491
-125.392
107 .. 9'91
U.3~42'"
-125.2'U
1l8~
aS2
-5 .. 172
124 .. 280
129.7e4
U5 .. 121
HoO.54,)
14S .. 95""
-5.905
-6 .. 031
4900
25,,571
5000
25~587
5100
5200
5300
5400
1 50. 5 1i17
Z'h&14
2S.6U
12 ... 026
ua .. 506
12", .. 505
S'5CO
25 .. 629
l.l4 .. 'HS
101 .. 'U1
102 .. 3""2
5600
5700
25 .. 636
125 .. '1131
lC2 .. 151
25 .. 643
25.,650
12.5 .. &91
126.]31
5900
6000
25 .. 6S6
25 .. 661
121.201
J.21 .. ~90
ilZ .. On
122 .. 534
98.348
q8.823
99 .. 290
99 .. 749
100 .. 199
10J..449
104.004
106.500
lC9 ..
7
-125 .. 1'7
-lZ5.10'9
-145 .. 02"
-U .... 9 .. S
11l~616
-12"' .. 81(1
12l.aH
lZ3 .. 5lB
ltjO .. 6"2
10l .. 078
114 .. 235
116 .. 195
119 .. 356
1.21 .. '918
120 .. 1t03
120~95Z
116 .. 775
LOhI5.]
103.548
103 .. 9315
10" .. 323
.u
u ...... ao
127 .. 043
129 .. 601
132.. 1"IZ
1]4 .. 131
131.303
-12 ..... 802

-J..l ..... 738
-12".618
-124 .. 625
-12',,"576
-12..... 533
-121\ ....95
-12".1\62
-12"
.....,5
-12 .... "'-I.l
would seek
<l
(:omparison with e>!if" values of
adopted a cubic variation of l>Hf'" wi'th
that W'dgman's values are calculated rdther thdn experimental.

comparison for SiH Br' _ '
n 4 n
of I'.Hfo.
g3 cm
Uncertainty in these values
We conclude, as did Hunt dnd Sirtl
c...
(~)
>Z
>"'1'1
we
They
(3.).
(~).
We presume
precludes 'thE:ir use as
<1
'that the available da'ta justify only linear interpolation
(!2),
-3~911
-l~'8~
(~)
The molecular ,;trur:'ture )s based on microwave data of Kewley et dl.
for isotopic forms of thE: four monohalosilant:s.
We adop't effec'tive (r ) structural

o
These are in reasorJ,=ble agreement with pro8vic.us
parameters cather than substitutional (r g ) pdrameters.

deterrnindtions (!l.
The principal moments of inert'ia are if<. " 0,997Q x lO-J9 dnd IB = I,. .:: 19.5193 x
spect?"'Olr.e!er by 8ue:cger
Vibrational frequencies arc f:rom ga.'J-phase infrared spectr"a (!i) m8dsured with a
selec'tcd frequencies
We
(1Q.)
which derive from lower resolut:ion spectra.
.:of
These rt:sul ts sup(:'['sede Shimanouchi' s
The new data agree with unpubliShed ddta cited by Ral1
exci ted stdtes and assume the elec'tronic ground state to be lAl by
sever-a] high-lying electronic absorption:o. a.nd a diffuse Ddnd
~Iith
wi th
a maximum at ,,5;;000
(13),
l
.
Contrib::;ions due to
CH Br (g, !..::) suggests tha't the lowest excited sta'te in SiH Br is ncar <10000 cm
3
3
be unimportant.
Cl2, 13) .... i'th
exci~C:: ~at'es
"hould
-It ~648
JANAr Thermochemical Tables:
2,
S. A.
3.
D.
'91 .. 131
-5 .. 178
4.
H. J.
).02 ... 567
-5&337
-5 .... 89
5.
S.
-5.63"
5.
K. D. King, D. M, Go1dt:!'l and S. W. Benson, J.
7.
R.
Kt:wley, P. M. McKinney and A. G. Robie1:te, J. Mol.
L.
E.
-6.268
-6 .. 380
151 .. ]76
156 .. 781
162 .. 206
-6 .. 481
-6 .. 590
161~611
Kudchadker and A,
D. Wagman et a1., U.
Bernstein, J,
P.
12-31-76;
BrbSi(g), Br 3 HSHg),
Kudchadker, J.
S, Niltl.
Phys, Chem.
Bur. Std. Tech.

~,
FuruyaITk:l., D. M, Golden and S, W.
H~Si{g)
10.
H.
Benson, J. Amer.
Sutton, "Interat:omic Distances," Spec.
Buerger, J. Cichon and A.
T. ShiJnanouchi, NSRDS_NBS 39,
n
~
r
rn
jI)
....
c:
Chem. Soc.
Phys. Chern.
~,
"U
"U
~,
7554
(1969).
987 (1971).
~,
Spectrosc.
390 (970).
Publ. No. 11, 19:'8; "Interatomic Distances Supplement," Spec.
iboff, spccrrochir.l. Ac'ttl A30,
223 (974); Z.
Naturforsch.
P\lbl.
N().
18,
Ball. M. J. Buttler ",nd D. C. McKean, Spectrochim. Acta
~,
D,
G. Herzberg, "Electronic Spectra of Polyatomic Molec"les," D. Van Nostrand Co,
-6 .. 784
-6.815
13.
G, C. Causley, J.
14.
G. C. Causlcy and B. R. Russell, J. Chern. Phys.
-6 .. 964
-J",049
-1.131
15.
L. P. Hunt and E. Sirtl, J. Electrochem. Soc.
S, Clark and B. R. Russell, Chern. Phys.
Let:t.
45J
r
rn
i:
rn
B76, 106B (19 7 1).
-I
30 (1971).
U.
f,
rn
i:
en
Note 270-3,1968.
1550 (1955).
12.
-6.68'
6-30-76.
457 (975),
P'hys. Chern.
The Chemical Socil,'ty, London, 1965.

9.
o(')
CO
-o<\.4S2
8.
J:I
i:
eo
I\)
~~L~~!l_~~_~
-6.152.
rn
SiH]Br' hdS
-'\e048
-5~OIO
:x:
r>-
al,
C.l),
~glec:t
-I
:x:

The authors concluded 'that the si1y1 group is effectively the same in dll four' hdlides,
-" .. 834
17215<\33
valut:s of CHBr) and CBrl. seler:ted by Wagm<1n et a1.
75 .. 366
1&3 ..... 9
11'9 .. 256
II'H .. 662
200 .. 065
'"
0.5 0
115
Tr,t=se were recently reviewed by Kl.ldchadker and
fl,
80 .. 814
86 .. 251
91.697
113 .. 02'"
0
!
I!eat of J_'?0!t~ltion
is estimated by lineal" in'terpo1ation be'tween the values (l) of SiBl"II(gl and SiHlj(g),
The only experimental t'.HfO
IlHf
298
for SillBl."3(g) appears 'to be too unccr'tai-n to justify a nonlinC"ar interpolation such as 'that adop'ted for
(!.).
Normally
-3 .. 681
88.695
91 .. 243
9.l~ 792
96 .. 343
98 .. 895
25 .. 543
25 .. 555
25 .. 561
H-Si-Br = 108.5
IAIB1C = J.7987 x 10-
Produc't of the Moments of Inertia;
-J~177
<;15.834
<;16.351
S1~062
Si-Bl":O 2 210 A
009 A
0.5 0
!:
et .:11.
-34 .. 955
-H.873
-3"' .. 796
.]9.205
42cOS9
4 4u911
'ilc 768
SO.61l
73.4 .. 9
!.
-3~600
-35.121
-':15 .. 039
70 .. 946
Si-H'" 1.486
H-Si-H:: 110.42
Assignments were based on analysis of band con't'::Jurs and rotational fine structure.
SC .. 7'i0
5J .. 289
55.19'"
58 .. 301t
60 .. 819
-3552,,0
Bond Angles:
-3.295
.. 3 .. ,\04
-3.506
-3.5 .. 618
-35 .. .5lS
-35 .. "'1"
-35 .. 31'"
Bond Distances:
-Z .. S67
-2,. 755
-2 .. 909
-3 .. 04'9
'38 .. 404
JiO.8t3
41 .. j33
.. 5.811
48.2'n
.1.11 .. ,,67
llB .. O!!!1
1186681
In .. 268
4600
4700
4800
532 6 (2)
24 .. 860
27e 736
30 .. 610
3)..481
.J66141
-1 .. 966
-2 .. 196
-2 .. 402
-125 .. 845
91 .. 311
91.864
91..:6.3(2 }
430.6(1)
-1~710
86 .. 1<%9
<;16.869
930.3{l}
-1.502
75 .. 984
18.522
119~841
~--
n092(2}
(1)
10 .. 998
1.16298
160.196
19.090
216S78
93 .. 055
9.3.635
94 .. 202
<;14 .. 151
95 .. 301
4,200
40300
'HOC
4500
2200
H4 .. J.61
114 .. 857
115 .. 534
116.1 IF.
116 .. 839
2'5 .. 41'0
ZS .. 487
Z'5 5 SOZ
25 .. 517
2S .. 511
5aoo
-l6 .JZ9
-16 .. 82'5
-165613
63 .. 338
65 .. 860
68.381
4LOO
25 .. 605
-14.118
LogKp
89 .. 948
90 .. 599
91 .. 235
916855
'92 .. 462
1.1.1 .. .1.80
ZS& 366
2'5,,390
25 5 412
2'5",\52
liGf'
111,,958
112 .. 713
113,,447
3600
.3100
3800
3900
4000
2'5&,113.3
"Hr
-141.718
-H&5!7
-16.390
0 .. 000
52 .. 01ob
300
400
'00
W-WDIJ
-2e 813
-Ze01S
-1 .. 117
0.000
8 .. 143
10 .. Q96
_ _ _ _ k<aUmol _ _ _ __
JNFINlTE
U . i97
63.719
62. nit
toO
200
,..
~
"CI
Cp"
Rlbhs!mol---S"
-(Go-WISI)rr
(1965),
38, 602
Inc., New York, 1966.
(1976).
g. 81.48 (1975).
ill. 806 (973),
-l .. lH
-1 .. 287
Dee .31, 1976
BRH 3 S.
j,.)
.....
\iii
CD
I\)
.....
II.)
.....
...,
...,
!I-
i'
:::"
if
$'I
....
l!i:
II,)
SILICON MONOSROHIDE (SiSI')
ILICON
(IDEAL
...
,..
T,"K
'.0
100
'.0
lUOO
4100
1200
UOO
aDo
noD
.1,600
AlOO
uao
MONOBROMIDE
----gibb!ll/mol---_
CpO
-(C~-H"_)rr
S'
0 .. 000
1 .. l0S
8.7".
9 .. 257
9 .. 2CtO
'9 .. )27
9 .. 298
t .. Z'}';:
9 .. 229
9 .. 209
' .. j9.
9 .. 189
.;I.lOO
.3300
....
0
3,Sao
-,:U .. 269
(~)
s... US
59.. 101
59 .. 412
60 .. 162
0..017
O.. M.
1.8'0
56 .. 236
S.jf .. ~O
52 ......
45.119
-33 .. 015
(~)
(!)
B' 20
60 ... 93"
&1 .. 701
2 .. 801
3.732
4 .. 6.5,.
5 .. 57+
5.2 .. '+02
52.294
52 .. 161
52 .. 027
S!..ll)
6'$ .. 6U
67 .. 038
68 .. 269
69 .. 3S3
7o..1Zl
&6 .. 655
U .. 0I9
67 .. 136
12.010
1.2 .. 932
.13 .. 855
1 ... 719
15 .. 704
77.155
77 .. 586
11 .. 999
18.. 395
69.236
69 .. 605
69 .. 961
70..305
18 .. 715
70 .. 636
19 11 416,
&:0.. .347
19. . . 1
70 .. 9506
21 .. 2'0
36 .. 869
4:2 .. 213
::&6.69J
-4.7..t~
11. .. 566
7! .... .t6
72 .. 139
21.149
3'.511
-6.251
36 .. .3+2
-1 11 '116
- ' .. 29S
..
9 .. 411
, ....29
1' .. 4f:j
19.813
10.. 162
80 .. 480
ao~ 188
81 .. 08.
u ....l1e
82 .. 203
9.516
9 ... 13
82.'.'
8le2J.Q
0,.1.00
4Z00
'11(.)0
, .... .!
83.. '\41
."".
9.718
9 .. 712
".U2
..... )51
' . '0'
..... 118
"',\>00
o(p.'sDD
09100
uoo
4'100
50000
'9 .... ")5

560
' .. 61.)
9 .. 70.
9.146
" .. 885
'1.. 926
9 .. 967
1.2
112.... """
1.1.15
83 .. 680
a.. .. 908
8it ..
h .. 985
15.1.89
85 .. 390
S100
10..0UII
s.r:QO
5)00
50"00
50500
10.. 100
U .. 91S
10 .. 1.7
1.0 .. 195
$6 .. 164
$6 .. "51.
.I.0 .. Z41
1.0.. 29.
10,,3,",
.... Sl5
86 .. 1n
86.196
5,go
STOC
SiDO
50900
&gOO
32 .. " "
29.989
21 .. 5-\9
7 ...... 0.0
9 .. SU
4QOO
34t,,''H9
1 ..... 643
7S .. 201
15 .. 1",
76.226
16 .. 703
.1 .. 660
81,.935
17QO
nOD
.,'00
6 ... 493
37 .. ""0
'9 .. 21'"
' .. 468
9.489
3600
,U .. ".'2
63... !S9
63.12&
",,, .. '+$1
)9.911
51 .. 705
9 .. 317
.Hoa
49.:u1
"'5 ..... 16
-U7.1U
-53 .. 91)
SA .. ')3'
9.)".
lo .. on
10... ]96
10.. 448
X 2Ill/2
51.788
IHFUUn
~U.!UI6
7 ...... 2
'"'OO!)
C.?)
56 .. 2"
57 .. '41
&.331
9 .. 230
Z9DO
"""K.
o..OOQ
63 .. 921
15.. 5e8
11115 .. 78l
n .. 07l
157.2.9
:t
11. 0 kC4lJ.wt,ol
t.Hfhs.1S = 56.2
51 .. 528
SJ. .I."'.1.
50 .. 912
25 .. U4
22 .. 11S
ot::O .. .s..:.4
11 .. '9413
.1.5 .. 579
t"
-U .. <t>U
-.(.:5 ..
-U .. 60Z6
-l0..902
-8
. 1'"
-1.. 2.12
-~gZl
:1
= 107. 990
BR S1
11.0 )ccal/mol
!te;
!:e~
&i
-1
!!e~
-1
~~
-1
~!e~
2.210
0.1669
a.aalS
423.2
20937.6
[2. nO]
[0.1669J
[0.0019]
249.6
a.'
23920
[2.210)
[0.).669J
[0.0(19)
0.1793
[0.0019J
573.6
".0
[O.1669}
[0.0019J
S2'9.2
'.0
<119.2
2IlJ/2
'r
cm- 1
1.,
1.,
2.210
(~)
B 'E
33572.7
(~)
C 'IT
41057
0.1669
2.132
[2.
Kuznetf;)ova dnd Kuzyakov Q) suggested a value of
-1II> .. IJ1
-2 .. 801
-2 .. 270
f.i~
no]
0.0019
423.2
""
Heat: of Formation
-~ .. 992
-3 .. <+'6
-1
State
51 .. 543
51.146
61 .. 8<\2
toBfn = 57.5
Source
-2 .. '+00
-A.6ge
-0.190
10.169
9.332
' .. ~0\7
9.362-
10.3 kcallmol
INfiNITE
&41 .. 9.45
59.. 943
59 .. 107
U~17
9 .. 267
9 .. 2.80
9.2.92
9 .. 305
9 .. 319
5 298 . 15 "" 59.11 ;t 0.05 gibbs/mol

Symmetry Number ,. 1
0 .. 000
. ' .. 9S0
!S5.. ",'U
59 .. 107
6 ..... 59
65.. 0~
dOD
22.1)0
".""
"el"
6b .. 1SO
ge~.J'"
= 77.3
GFW
Electronic Levels and Molecular Conste.nt:s
"cal/mol
MIl'
H"-It..
73"'''-13
9 .. 121
DO
BR S I
11 .. 191
11.99,
1Z. .. l'J1.
9.24,4
9 .. 256
Z6DO
..::700
( SIB R )
99 0
9 .... 17
9.J.1'9
9 .. l93
9 .. 198
9 .. 20.
UOO
2001)
""OQ
2400
2:;00
GFW=107
GAS)
(IDEAL GAS)
of the ground stdtC tlnd B' 2t. s1:a'te vibrational data.
DO ::
DO =
85.8.!:l1.1< kcal/mol based on lineal:' Birge-Sponer extrapolations
We COl'rec't this value for 'the ionic cha::racter of the bond according 'to
With auxiliary JANAF data (1) this yields 6Hf'Q :; 57.5 kcal/mol and M!f
298 :; 56.2
Tandon and 'rand on (~) obtained DC " as. 3 kca.1/mol from a th~oretical treatment based on
Sutherland's potential function in good agreement wi1:h the adopted value. The value of DO ffl4y be compared to the average (pel'
bond) hea'ts of atomization of 80.58 and 77.89 kea1/mol for SiBr (g) and SiBr (g}, I"eflpectively (~).
2
4
Hildenbr.5nd (~) and obtain
77.3!:lO.3.
kca.l/mol <!s the a.dopted values.
61 .. .594
68 .. Q.JZ
6'.~50
68 ... ~U
50 .. 11)
U .2.29
10 .. 999
'9.lD7
31 .. ,",5
6 .. 1.9...
"1 .. 607
-1 .. 414
"1 .. 140
"0.896
"0 .. 617
1630
11 .. S57
)1 .. 765
4.410
..0 .... 80
31.58'"
Ui .. "".
31.404
U .. 22S
.l .. O.a!J
111""
-0 .. 088
-! .. 6+0
"'O .. lIH.
-O .. lW
0 .. G08
0.,.,1 .....
3 ....92
:"a...lJ.O
18.128
7.786
..$7110+1
(")
Molecular constant data for the ground :state are from Mishrl! i!ind Khanna (5). The vibrational dl!l.ta is in good agreemen't
with data from Rao and He.ranath (6). Kuznetsova et a1. (7). lind Jevon.s and Bi!.shford (8). Oat.'! for the A 2: and B' 26 states
:E:
are fran Rao and H"rano!l.th
(.)
and-Xu:w(!tsove. and
Kuzyako~
(1), respectively.
(~
The S 2; stat.e data are from Mishra and Khannl!
and the vibrational data agree well with Jevons and Bashford (8).
n .. ,u6
2 .... oe.
25.024
12.. 1t13
7l.":U
25.. 965
26 .. 907
,H .. 8S0
2""1'96
29.7-44
13 .. 676
U .. 91Q
7 . . 119
30 .. 694
]1 .......
.32 .. 601
72 .. 679
72.. 93,
7.J .. 19!
36 11 &69
35 .. 996
35 .. 825
U .. 6SS
-.i5 .. 1t86
15 .. 319
-3 .. l8"
-10 .. 108
-LZIlUl
-13 .. '15
-.;.5 .. .$.1."
-'4 .. 105
0 .. 2"
C.lIZ
0 ..... a8
Q .. 536
DeUl
Slightly d.ifferent values for the rotational constants for

both this state and the ground state h.)ve been obtained by K\!z.~etsoya and Kuzyakov q). Da't:a for the C 2f1 state is from
Oldershaw and Robinson (10) who also reported data for several higher states; these are not included due to uncertainties in
their assignments and
de~neracies.
been included in our calculations.

G.. 16I2
o.lU
0 .. 915
Splittings of 18 and 12 em-I for the S' 26 and C tIT states (1, 10), respectively. hdve not
The
l>l;
state observed fot' Sir and Sir has not been observed f~r Sisr'.
lie near 24. 000 em-1 by analogy with Sir e.nd SiI
state may have been missed,
01"'
the
2~
(J)
which it:; very
n~ar
n .. :i61
"'5060 .. 812
-1.6.0l4
-1" .. 901
"'56 .. 934-
-1] ..
"5... 996
-S1 .. DS'
33 .. '58
1'65
-12 .. 62'
-11 ~"'1
resolution re-exa:nina"tion of this region of the spectrum is desirable to clat'ify the situation.
ndtural abundances of Si and Br assuming the observed dat.'!! was for 28 8i 79 B%""
The gl'ound state is tN!!Cl.ted as two distinct
levels due to the splitting of this state as expressed by the spin coupling constant (A = 1.119.2 em-I). This approxima.tion
0.70'
0 .. 628
gives slightly biased 1.'esul'ts at low tc!Uperature:
74.194
15.,002
75 .. 207
75 ..... 01
35.. 481
]6.,,447
37 .. 416
31,,31.
-10 .. 354
-9 .. 2:12
0 .. 5502
Refer:!=nces
1S.. 6o.
.n... .J .J
-51 .. 114
-51 .. 1'9
-Sl .. UA
-51.211.
-51 .. lIla
-6 .. 9250
-5 .. 111
0 .... .10
0 .. 1"
0 .. 2.81
75 .. 1'6
itO.. .).2
41 .. 325
-57 .. 361
"57 .. 402
42.312
-51 .. ,",0
"'51.41.3
-51 .. Sal
-4 .. '.12
-J .. "'M
-2.339
'.352
76.531
4J,,)OZ
...... 297
16 .. 1(17
76 .. 179
17J.81
45 .. 296
46.299
1t1 .. 306
"8 .. 319
49.. 1]6
11 .. 5...z
11 .. 102
77.. '59
50 .. '5'
51..JI5
S~ .. 4U
11 .. 0U
5..1 .. 453
5 ....' .
H .. Oft'
71 .. 216
71.'.'
Dee.
:n,
-L .. 489
-0 .. 0-,3
-51 .. 5)0
1 .. 109
"51 .. 5052
-51 .. !Io69
l .. 2Si
3 ..... 10
4 .. 558
"51 .. 5M
..n.".
"'S1 ...00
5 .. 110
-51 .. '93
.... e62
8.01'
9.1'1
J.O.lH
"Sl.~12
U ..... 1
-51 .. .02
-n .. ~99
A high
O.. 9ll
0 ... 80
0 .. 792
34.511
15&985
74 .170
(~).
01 .... 9''''
049
H .. 580
-a .. Gb9
This raises the possibi Ii ty tha t this
st."te misassigned, due to the large munbev of lines itt this region
uncert.J.inity of :!.O.05 gibbs/mol to S298 in view of these uncerta.in't:ies.

... 5 ....01
the B' 26 s ta.t:e.
It is expected to
0~"79
c..ua
011),.62
0.101
0 .. 053
0 .. 002
-0 .. 0.3
-0.0950
-0 .. 1. .. 1
"O .. Li.,.
"O .zZl
the stated uncertClinty in 3
Prikl. Speccrosc.,
1.9,
We have assigned an
All molecular constant data ha.s been corrected to the
298
shOuld .account fo'!' this.
1.
L. A. Kuznetsova and Y. Y. Kuzyakov, Zhur.
2.
3.
1<.
D. 1. Hildenbra.nd, in "Advances in High Temperd'tUN!! Che1tlistry," Vol. 1, L. Eyring. ed. Academic Press. New York, 1967.
JANAF Thermochemical Tl!ibles: SiCg), 3-31-67; SiF(g), SiHg), 1~-31-76; Br(g), 6.30-74; SiBr (g), SiBrl.;(g), 12-31-76
2
S. P. Tandon and K. Tandon, Indi.'!!n J. Phys., E!, 1060 (1964).
413 (1969).
5.
R. K. Hishra and B. N. Khanna, Indian J. Phys.,::t, 1 (1972).
6.
K.
7.
8.
L. A. Kuznctsova. N. 1:. Kuzmenko, and Y. Y. Kuzyakov, Vestn. Mosk. Univ. Khim . ~. 3D (1968).
W. Jevons a.nd L. A. Bashford, Pl"'Qc. Phys. Soc. (London), ~, 554 (1937).
g,
1. A. Kuznetsova and Y. Y. Kuzyakov. Ve::;"tn. Mosk. Univ. K1lim .
10.
B. RdO and P. B. V. Haran.:tth, Proc. Phys. Soc. London., (At. Mol. Phys.),
G. A. 01dcrshaw anc K. Robinson, Trans. far<l.day Soc.,
!1..
~.
~;
1381 (1969).
103 (969),
1870 (1971).
-0 .. ,68
"'0.. l07
-O.:M'
"0 .. 382
"'0 1'
1976
BR S
l;;
rn
rn
-I
)P
DIBROMOSlLANE
T. 'K
100
20.
lO.
....
III
..
til
III
l'
<
~
:"
-",6 .. 096
7 .. 573
-53 .. 765
-5) .. 8&5
9.711
-51~94'
-5.3 .. 970
-53.958
8.0
9.0
1000
21 .. 017
21.717
Z2 .. ~3
22 .. 710
86 ..667
II! 9 .. 842
92.695
95 .. 288
97 .. 662
1~;'ItZ6
-l .. 538
-1 .. 408
1li .. Ol1
O~OOO
14.011
74 .. 119
75.992
0 .. 02'9
1.. 705
5~5n
112 .. 052
83 .. 496-
..I.! .. 912
lit .. 166
HOO
1200
1300
1400
1500
23 .. 147
23 .... 9&
23 ~ 775
9'11 .. 851
101 .. 8132
M~884
46 ... 64
-5l~923
86~217
18.791
101~174
Z4~CC'9
105~5""
2'hZQ7
107.208
87.496
88 .. 722
89.9CO
.1.:3.551
25.962
-'530.872
-53 .. 812
-'53 .. 741
-53.685
1600
1100
24 .. 317
2't.,,522
24.6'\8
lOI!l .. 176
110 .. 258
21.161
'9A .. aJl
'92.,119
93.166
lS.391
30. a31
.ll.Z95
35 .. 766
38 .. 246
-53 ..628
-65 .. 567
-65 .. 467
-65 .. 364
-65.263
24.757
111.663
U2 .. 999
24 .. 852
U'hl71
CJ5 .. 148
l100
2200
2.300
2 .. 00
2S00
241 .. 935
25 .. 009
115.486
116.648
40 .. 736
25 .. 014
111 .. 761
25 .. 132
25 .. 183
Hg e 856
96.0I!I8
'96 .. 996
97 .. 875
91'3 .. 726
99 .. 551
45 .. 731
'118 .. 2 .. 7
50 .. 763
-65 .. 161
-65.062
-6 .... 964
-6~ .. 869
-64 .. 171
2600
2700
2800
25.2:29
120.,845
121.7'98
100 .. :351.
53 .. 2U
-6~.686
UH.l2i
55~80'9
-64 .. 599
122.'ll1
101 .. 882
102 .. 616
103 .. 330
58 .. 338
60 .. tI10
61 .. 0\06
-64 .. 516
-6' .. 435
-64 ..351
.. 298
U14 .. 026
10"~ 7Q.i
65 .. "il45
68 .. +86
1J~516
-64 .. 282
-64 .. 214
-64 .. 1414
-64 .. 07'9
76 .. 124
-64 .. 020
-155 .. 92+
-155.17"
-155 .. 626
-15S .. "U
-15'.216
J800
39(10
l3
-45.526
-53 .. 29t
-53 .. 514
77 .. 480
7'9 .. 023
80 .. 551
20 .. 161
. . 0.
i:I
-40.259
3 .. 548
18.982
8b .. O~
<\l00
25 .. 271
25.308
25 .. ]0\2
2'5 .. 313
25 .. 401
25 .... 21
118 .. 829
123 .. 606
12 .... 0\66
12~
25 .. 450
Z5 .. ~1l
127 ...fI48
25."'H
128.387
25.509
25.526
129.10'5
12li.S04
llO .. lt8S
1.31 .. 14'9
101 .. 251
107 .. 8!U
131.796
109.513
78 .. 615
81.22#.0
83 .. 1110
86 .. 335
88.8CJl
1J2:.421
110 .. 1ll
110 .. 661
1U .. 189
lU .. 706
112 .. 2U
91.448
'\14.001
96 .. 561
99.128
lCl .. 6'90
-15" .. 842
-154 .. 126
UZ .. 1U
113 .. 199
113 .. 678
11 .... 148
114.610
104.253
106 .. 816
109 .. 381
111.946
114 .. 512
-154.507
-15"."0]
-15".30]
-154 .. 207
115 .. 06",
115.511
115 .. 91j9
114 .. 381
U6 .. 105
U9 .. 6"
122 .. 214
12 .... 182
127 .. 351
25.542
25.5'56
25.569
25 .. 58'2
25.593
25 .. 6Q<\>
1331 .. 044
.25 .. 614
"'00
25 .. 624
25 .. 632
135 .. 3741
4-700
"'DO
5000
25 .. 64-1
25 .. 64'
136 .. 465
2.5 .. 656
,ZS .. 66]
136 .. 99",
137 .. 513
'JOO
5200
5300
25",669
25 .. 61,
25.681
138 .. 02J
131,",520
1319.(10.,
"00
25.681
25 ... 692
.139 .. 489
139.960
. . .0
.7110
'.00
.900
6. . .
25 .. 611J1
25 .. 102
25.1Q6
2' .. 110
25.114
140.423
140 .. 8111
0\800
.....
"3 .. 2J3
126 .. 1.05
126 .. 88e
".200
4100
It'CO
....
'9-\ .. 175
133 .. 6"
134 .. 235
134 .. 811
lJ'5~926
71 .. 0310
105.364
106 .. 008
I06 .. 63J
108 .. <\38
109 .. Q12
.I
n. D1'9
141 .. 325
Ul .. 223
Ul .. U4
lil.Cll9
129 .. 920
lU .. 49Q
135.061
141 .. 164
142.. 1'111
ll!l ..431
118.&29
Ul .. U2
140.203
&G!"
-40.259
-40 .. 817
-H.802
-45 .. 500
14.11'4
,.0
3700
III
H"-W_
-] .. 411
,""VmoI
&II!"
INfINITE
600
3600
::r
-(G"-W...l(T
[_1.<0.26 ~
O '=
l/J kcal/rnolB R
2 H2 S f
li.Hf298.1S:: [-45 5 ~ 4] kcal/mol
D.3J gibbs/mol
Vibra.tional frequencies and Degeneracies
______
0.000
60 .. 611
68 .. 3el
74 .. 017
Sloose
HOO
32(30
3300
3 .. 00
3500
9 .. 851
19 .. C'92
2900
lO(10
"::r!II
0 .. 000
12 .. 1185
15 .. 665
15 .. 710
17 .. 689
1800
'<
Cp"
300
'.0
500
1900
2000
!o-
_____
lIHf
1
189,9098
Ground State Quantum Weight::: [1J
GFW=189.9098
GAS)
(IDEAL
Point G%"'oup [C )
2
5'298,15'" {74,08
BR Z H 2 S1
(SIH2BRll
GF'W
(IDEAL GAS)
DIBROMOSll.ANE (SiH Br )
2
2
-155.~1!I
-155.011
-151t~9#.o2
-lS" .. 6tJ
-4.l .. A.Z7
.... 5 .. 0;U
-'U .. 092
-"hila
~2 .. 53l
-40 .. 303
-33 .. 0"9
-H .. 183
-.$3.509
-31 .. 236
-28.966
~26 .. 69a
-.1.:4."36
7232(1)
Hlfll'.ne
9" .. l5~
49.215
33 .. 787
942(1)
556{I)
[j07(U
843( 1)
l22(l}
471(1)
H~ .. 680
Bond Angles:
11 .. 819
Product. of the Moments of Inertia:
-11.61&
-15.326
-1".315
-9.426
-6.US
2 .. U5
1 .. 970
1 .. 50l
1.0841
0 .. 709
-3 .. 549
-0.619
2.30'
0.369
Q.061
-D.,H9
5.235
-0.~17
8 .. .1.50
-0 .. 1,3
11.0608
,1..3 .. 971
16 .. 887
19 .. 796
2.4: .. 695
-(1 .. 930
-.1 .. 131
-1.318
-1 .. 4,2
-1 .. 653
Z5~ 596
28 .. 49631 .. 392
34 .. .283
:n .. 177
-1 .. 946
-2 .. 079
-.2 .. 204
-2 .. 321
42 .. 324
<\>7 .. 829
53 .. HZ"
58.828
6,,,,320
c..
Bond Distances:
9 .. 775
II .. U7
6 .. 827
Si-H:: [1.49] A
Si-Br::: [2.19) A
Br-Si-Br" [110 0
H-Si-H::; [111"'J
as a comparison for SiH Br _ ,

n 4 n
and the chlorosi lancs q).

Bond distdnces are
3
39
The principal mo~nts of inertia are IA '" 7 .S74:? x 10SiHBr
IS:: 65.S01 "X 10

and IC :: 92.865 x
g cm
Vibrational frequencies are these selec'ted by Shimanouchi (~) based on gas-phase infrared spectra (2.) and
l
Raman spectra (lQ."
Gas-phase frequencies are adopted except fOt" v 4
122 cm- and infrared inactive Vs '" 685
We neglect tlxcited staLe:; and assume the elec'tr"onic ground s'ta'te to be u singlet,
-3 .. SH
2.
Brl.\SiCg). 3r tiSi(g), BrH Si(g), ClH Si(g), C1 2 H;?5iCgl, Cl 3 HSiCg) 12-31-7E:; )-\51(g) 6-30-76.
3
3
3
S. A. Kudchadker and A. p, Kudchadkcr, J. Phys. Chern. Ref. Datd.:!.. 457
3.
O. D. Wag!T\.!I.nc"W
~.
H. J, 8ernne.in, J,
5.
$,
6.
K. D. King, D. 11. Golden and S. W. Benson, J. Phys. Chern. ~, 987 097U.
U. S. Nat1.
Phys. Chern.
Bur. Std. Tech. Ne'te 770-3,1958.
:l:
-4.26'
9.
D, W. Mayo, H. :S, Opitz and J. S. Peake, J. Chern. Phys
91 .. 73'9
-" .. 455
10.
97.218
102 .. 69"
.108 .. 160
-4 .. 71S
-4.925
113.632
-5.068
-5.206
F. francais and M. B. Suisset, Compt. Rend.
.?l,
....
(I)
CO
M
"U
"U
135 (1973).
llQ..
c:
F"uruyama., D, M, Golden dnd S. W. Benson, J. A'ller. Ch .. m. Soc. ~, 7561..r. (1969).
I.
,.
,.m
en
1. 1550 (1965).
81)..,260
17) .. 615
m
In
References
1,
,1ANAf n,-e.rrnochemical Tables:
L. P. Hunt and E. Sinl, J. I:lectrochem. Soc, 120, 805 (1973).
151 .. 162
151.324162.711
168 .. 229
:s::
o
ooot
We expect that contribulions from
excited sta'tes should be unimportan"t, as discussed on th .. tables fer SiH 3 Br dnd SiH 2 C1 2 (.!),
aI"
lJ
:s::
The molecular structure is estimated by comparison with

aS5umed to be in~~~rnediate between those
SiH3~r ,Jr;d Si HB r
-1 .. eOIt
-2 .. 569
-2 .. 825
-3 .. 067
-3 .. 291
":l:
T. Shimanouchi, J. Phys. Chern. Ref. Data
140 .. '4"
146.406
We conclude, as did Hun"! and Sirtl (~), thlit the available data justify only linear interpold-
7.
-J,53.'U,
-J.D .. " :
J gJ cm
'fi.nn of 6HfO.
8.
In.~<IJI2
113
ooot
-3 .. 721
UOe0.25
[2]
Heat of FOl"llidtlon
llHf
is estimated by linedr interpolation between the v~l'les (!) of SiBr 4 (g) and SiHl.\(g), The only experimental 6Hz'"
298
for SiHBr 'g) dppears "to be too uncertain to justify a nonlinear interpolation such as that adopted for SiH 3 Cl (!).
Norm-ally
3
we would seek a comparison with aEf'" values of CH S!'4_n'
These were recently reviewed by Kudchadker and Kudchadker (~.>.
n
o
They adopted a cu.bic variation of 6Hf wi'th n, b.!!sed on lIHf'" l,Ia1'-.\es of CHBr 3 anc CBrt. selected by Wagm03n et a1. (.!,.
We
prcst.:me 'tha't Wagman's values odre calculated rather 'than experirnc:"l'taJ.
Uncertainty in -rhe3C valut?s (~ - ..) precludes their use
-3 .. 918
-4 .. 106
12+.563
IAJBIC:: [6.3612 x 10-
69.807
75 .. 296
80 ... 180
U,.094
,.
:z
,.
6880}
33.581
2:<41 .. 429
18 .. 590
-1'9.926
-!S4.. 116
-154.021
-153.94t3
-153 .. 865
-153.789
-153",5&9
-1'53 .. 531
-15) .... 17
2:'06(1 }
5 .. 735
"'862
4 .. 108
1 .. 462
2 .. '903
-22~n9
-I
Log Kp
m
:s::
m
1344 (1955).
1946 (1950}.
-4.61'
:z
ooot
-' . . 33.
-'5.041'5
-!!l.5!l'
-5.10"
-'.818
- ' .. 9.21
-6.032
-6.134
-6 .. ZJ..2
-6.32'
BRZ H 2 S1
Dec. 31. 1976
P
5"
...
"'"
M
CD
CD
Co)
!l-
fn
J
~
J
~...
....
z
...
!b
::
SILICON DlBROMIDE (SiBr )

2
SILICON
(IDEAL
T. It
DIBROHIDE
GAS)
Cpo
(SIBRZ)
SA 2 S
---- --(Co-H"_lII'
0 .. 000 IHFINIU
S"
B'"-Ir_
.uti"
60 ,15
67.911
72 .. 92"
8l.6.t2
H.D1.2
12 .. 924-
-2.11.9
-9.0."
-I.9Z)
-1.219
0.000
"U.500
neOO}
16 .. 161
79.745
12.92413 .. 0 .
" ......01
0.02.
i. .i31
2.669
-12.518
-19.95'
"ZO.041
82 .. ,llS
84.1111
86,,"49
15 .. 509
1 621
1'1 .. 100
78.1.U
79.. 1ca
4 .. 02),
-20 .. 1.49
S.. U8
6..1'59
-20.262
-.la.Hi
-20.5,H
-2.0.661
80.6*
Gl.510
82 .. 340
10..194U .. 21Cr.
U .. 660
94~iI30
83.U.
iU .. 81.
15.. 045
16.. 430
1900
lOGO
.1.3.866
13 .. 811
HenS
13.879
13 .. 862
95.125
96 .. 566
'iIJ .. -J53
98.109
98 .. 821
14.589
85 .. 269
85 .. 9.1.9
86eM1
87 .. Hl
19.. 20"
oto.S91
ZlOO
2200
2300
21f00
"500
13.88.0
13 .. 889
U .. 8'i2
u.a'ita
i.J .. 900
99 .. 498
1.00 .. 1..4
I.OCl.762
101 .. 353
iOl .. 9l0
81.11.0
88 .. 201.
de.nl
89 .. 302
27.533
28.. 922
19.795
~Q ...
13.~O!)
102 .. 466
10" .. 990
10l.. ~96
103.985
10 .... 451
90 .. 212:
90 .. 1~4
31.1'02
:U .. 09J
'H.Ul
'H .. 61~
l"-~84
lO.
,
..
,..
0 .. 000
9.926
11.893
12 .. 820
12.831
.1.] .. 258
13.... 79
600
13 .. 605
!Ooo
U.683
1.3.135
1,:J .. 711
13.791
GFH-187.8935
~U.169
89.221
- '.. 195
a.. US
t..5U
-9. o
ns
1.3.811
90.5::111
U.I131
1300
13 43
1].852
.1.1 .. &.0
'Ill.
i'iUO
uoo
lbOO
HaC
1800
26CJO
",100
2900
lOOO
IJ .. 91!
13 .. 911
U .. 9Z5
1.).. 935
HOD
13~9ito
..i2vD
3300
.,,41l1l
HOD
13.9S9
13.97.r.
U.990
l't.. OO9
.J600
3100
3800
.J900
4000
14 .. 1)30
lit .. 053
1.4 .. 018
....
lit. 165
1.4.198
laOO
4100
"'200
14.1D~
Ift.13.
""0
92 .. 848
9).814
104 .. 9lft
105.l57
105 .. 781
92 .. 0H
11 .. 1.1.1
21.91,
23 .. 3.7
2","1'55
4.6 .. 1401,
U2
35 .. 816
31 .. 2.69
38 .. 4,01,
106.610
92 .. it0\2
92.839
93 ... 225
9.:1.600
9].. 966
101.005
101.. 390
101 .. 165
HI8 .. l.Jl
1Ca.lt8a
9" .. 323
91t .. 671
95 .. 011
95.3.2
95e6U
45 .. 655
,,1.. 060
"8.... 66
108 .. 838
95 .. 984
9bc294
":i6G591
96e 89597 .. Hlb
52 .. 102
56.961
58 .. 396
106.l01t
,,"O.O!>.
41.. 4155
"'2 .. 854
"",".iSlt
,,9.875
51 .. 2.87
-20.821
-20.919
-21 .. U~S
-21.351.
-21. .. 549
S298.15 ::: [72.92 .t 0.5] gibbs/mol
AHf'298.15 :. _12.5 .t 10.0 kC41/aol
AGr
~
['B J
LoaK.
-9.061
-13.5
-1'.1.33
-22.053
INFUnn
-22.112
-21t.1U
-2".7315
U ... 101
12."91'
10.'12
-25.6"
-26.5J5
-2111<Wo9
-28.345
-29.,z06
1.291
7 .. 504
6 .... ,
6 .. 181
-30.054
-34 .. 885
-.H .. 703
-.32.506
-3.':l..Z91
-]4 .. )15
-:i.... 491
-34.6.1
-34.801,4
-35.022
-35 .. 201
-.s5.l80
-3 813
-Jdo.83&
-34 .. I':U
-M.81'9
-l4.&Ol
-35 .. 5610
-34 .. 713
-34 .. 7<\2
"'~.141
-35.no
-35 .. 922
-36 .. 103
-36.284
29.695
19.&15
1 165
-1
1402 (1)
1120)0)
398.9(1)
Point Group: c Zv
0
Bond Distance: Si-Br '" [2.19] A
0
Bond Angle: Br-Si-Br:: 109 t 3 0
Product of the Moments of Inertia:
3 .. 105
in equa.tion form) is sUlilJfl4rized below. As in the case of SiC1 2 (~.>

Using 'the mean AHr 298 from the third law results and auxiliary data
3 .. '25
Si81" (g).
3 .. 310
.hU1
3.G4Itl
1.937
-29.198
-26_"88
1.125
-23.716
1 .. 52.3
1.132
-;Zl .. 065
l~ISI
-129 .. 10'
-129.180
-129 .. 848
-129 .. 915
-129 .. 978
-18 .. 352
-15 .. 635
-1".91.'1>
-10.nlt
-1 .. 449
0.978
-130.039
-130 .. 091
-130.152
-130 .. 202
-UO .. 4:50
-4 .. 147
-2 .. 02:0
O.. 7IH
3 .... 30
6.1.56
111.969
U.: .. l5l
112.531
112 .. IOS
lU .. 01b
98.821
99 .. 076
99.].2.:8
99 .. 575
99.. 818
61.. 055
68 .. 514
69.978
11 .. '46
72.'U8
-130.295
-UO .. 315
-llO .. 370
-130 .. 40.
-130 34
8 .. 885
11.61ft
14 .. 341
11.073
19 .. 807
lU .. 3"'l
1-00 .. 051
100.4:92
1.00.. 52-41
1-00 .. 752
100.971
H .. 396
7s",811
17.. iCl5
78 .. 857
10 .. .35]
-130 .....0
-130."83
-130.5002
-.130 .. 518
22.539
25 .. 215
28 .. 008
30.736
3l .. '~6
-UO.531
there is accep'table agreement between these 'two studies.
(~).
j .. 4.1
-31 .. 91)5-
1. ... 56S
1".6U.
llt.651
lit .. 704
113 .. 863
U4 .. 11S
H~ .. 369
The equilihrium reaction SHe) + 8iB1' Il (g) ::: 2 SiBr (g) was studied by Schafer et 41. (1) and Wolf and Herbst <,V. Both
2
investigators used is flow technique in an argon atlKosphere. A second and third law analysis of their results (reported only
-129.405
-129.483
-129.5.0
-129 .. 635
5100
S200
'5300
5400
. . 00
4.654
4 .. 46S
'.222
4 .. 001
-14!9 .. 14!8
61 .. 265
62.1'06
64.,152
65 .. 601
U~.6()4.
Heat of FOl'Dl4tion
2.154
2 .. 279
2.201
2..139
97.411
97 .. 752
98.I)Z.
":ie.296
98 .. 5:1
5700
5800
5900
IAlale ::[4.9111 )( 10-.J..13] g3 emS
5.]30
5.014
4 .. U1
-34.411t
-34.405
-3 )30
-14 ...I!:o\IJ
4900
5000
1"' .. 7~1
a :: 2
SO\lrce
Schafer et &1. (~)
Wolf and Herbst (1)
~
1320-lIt7S K
1200-1550 K
we calculate and adopt 6Hf
6Hr 2s8 t keal/lIIol

2nd Law
3rd Law
n.Sl
73.26
77 .33
75.21
298
'" -12.5 kcalllllOl for
Q.. 8"',
0.656
0.506
0 .. 363
O.. ZZ6
0 .. 09\
-0.032
-0 .. 153
-0 .. 269
-0 .. 381.
-0 .. 488
::z:
Sibbs/mol
1.18
-1. Sit
-4
~
Maass. Hauge. and Margrave (!:) observed the infraNld spectra of SiBr in nitrogen and argon matrices in the Si-Br stretchZ
Attempts to observe the bending fundamental in the region between 90 cm- 1 and HO em-I were unsuccessful.
Maass
ing region.
et aI. (!) measured and assigned \/1 and \/:,.
three silicon isotopes.
The bond angle was calculated to be 109:!:3 from the isotopic splittings due to
This bending frequency is consist:ent with the analogous
The authors also asswned "'2 '" 120 em- l .
Si51' 2 "bending mode" in SiH 2 Br 2 (~.>. We l!i.dop't: the frequencies and bon~ angles as suggested by Maass et al, (!!.).
We assume the Si-ar bond distance to be the same as that in SiH Br (~).
By observing the trends in Sir 2 and Sie1 (~).
2 2
Z
we asswne a lAl ground electronic state and a 3 B1 excited state at '1,,20000 em-I, Additional SUpport for this assignment comes
from the luminescense :spectrum of a glow discharge in 5i8r 4 vapors obSErved by Kuz.netsova and J(uz.yokov (~). They stated that
l
the complex spectral structure of the J6800-23S00 em- band could be attributable to thll!! oscillation and deformation of the
nonlinear SiBr 2 molecule. The inclusion of this triple1: elec1:ronic state incNOases the ent:r-opy by 0.001.! gibbs/Emi at 3000 K.
39
2
The principal moments of inertia are calculated to be l
:;, 6.~l5 x 10- 39 ,1 '" 84.349 x 10- 39 , and Ie
90,7SIl x 10g cm .
A
8
References
1. H. Schafer, H. Bruderreck, and B. Mercher, Z. Anorg. hllg, Chern.
2. E. Wolf and C. Herbs"t. Z. Anorg. Allg. Chem. ~, 113 (1966).
3.
-0.592
-0 .. 691
-0. 787
(')
Drift
no.. 418
110.787
111.Q90
111. 318
111 .. 681
14 .. 798
lit. Bite.
14.893
1".940
lit. 986
5.625
2 .. lt35
14.l'ltB
14 .. )89
1 ... 4.31
lit. 415
1" .. 519
5.00
,.911
-M.S'\!
4500
55(1)
[3]
Vibrational Frequencies and Degeneracies
, .. 3-\*
-:U....6S
-16 .. 0046
-36 .. 8.28
-.37 .. 007
-31.181
.I.ltu:~
5"828
[1]
[20000]
The adopted heat of formation leads to a 6Ha O value which implies that the average bond energy is roughly 10\ larger
in SiBr 2 (g) than in SiBr(g) or SiBr~ (g) (~).
-) ..... 699
H.ZIO
14 .. 30.8
id!IOO
Ii
-34.6'l
-34.601
HQD
4600
4700
-1
!..i~
2 .. 923
2 .. 1!I12
2 .. 108
2 .. 611
2.521
109.lIl!IO
.I. 09 .. !).I. 4
109.842
UO .. lt1l
54.. 120
55 .. 542
BR 2 S
Electronic Levds and QuantUlll Weights
state
-3-\.011
-M .. 1l0
-34.170
-)4 .. 199
-j4t .. 8itl
-21.156
-33 .. 941
GFW '" 187.8935
AHf~ ::: -9.1 1 11.0 kcallmol
II.)
HOO
1200
(!DUL GAS)
t.H4~ '" 172.1 :t S.O ked/mol
4.
5.
ill.
122 (1967).
JAMAF Thermochemical Tollbles: SiBr 4 (g), Si8r(g), and SiH2Br2(g)~ 12-31-76; Si(g), 3-31-67; Br{g), 6-30-71.j;
SiC1 {g) and Sif (g}. 12-31-77.
2
2
G. Ma.sss, R. H. H;auge, and J. L. Margrave, Z. Anorg. Allg. Chern. ~, 295 (1972).
L. A. KuznetsovCl and 'iu. 'ia. Kuzyokov, Zh. Prikl Spektrosk. !Q" "'13 (1959).
-0 .. '10
-0.969
-l.OS.s
-1 .. U9
-1.219
DRc.. 31, 1916; Dec. 31, 1977
BR 2 S
TRIBROMOSlLANE
(IDEAL
GAS)
BR
(SlHBR3J
Cp.
S"
0 .. 000
12.840
16.674
296
19 .. 218
0.000
65.943
15 .. 981
83.158
300
19 .. 255
20 .. 832
21 .. iVtlt
83 .. 217
89.051
93.816
22 .. 551
23 .. 0'95
97.8&5
101.38<\
lC4 .. lt'91
107 .. 287
tOli.SIS
bOO
23 .. 518
23 .. 8S7
24 .. 132
U2~ 126
111g .. 254
116 ~225
-(Go-H"Da)/T
INFINITE
98~~1l
-~ .. 260
- 3~ 257
-1.71.1.
0 .. 000
113 .. 159
0 .. 036
843
our
-66 .. 090
-66 .. 533
-67 .. 386
-12 .. 400
a3~935
2~O46
85 ~449
4.183
-72 .. 429
-83 .. 63).
-S3 .. 7U
6 .. 405
8 .. 689
II.ell
13 .. 390
15 .. 790
-83.70\2
-S3.133
-83.69'i1
-83 .. 645
-83.578
18.2.1.'5
20.660
23.123
25.599
2B.ces
-83 .. .50'io
-83.425
-83 e Hl
-83 .. 271
-83 .. 202
-83 .. 141
-'95 .. 080
-9-4 .. 980
-94 .. 879
-94 .. 181
!n~la9
8a~9H
90 .. 121
92~409
94 5 025
~5 ~561
HOO
1200
1300
1400
1500
21e .. 358
21e.5-.5
2<\ .. 100
21e .. 831
24 .. 941
119 .. 777
1600
1700
LBOO
1900
2000
25 .. 0.15
25 .. 116
25 .. 185
25 .. 245
25 .. 297
121 .. 3'90
122 .. 910
12-4 .. H8
125.711
102 .. 21:3
103 .. <10'\0]
1.21 ~OO7
106~67a
30 .. 587
33 .. 095
35 .. 610
38 .. 131
40 .. 658
2100
2200
dOC
25 .. 30
25 .. 383
2.'5 .. 41'9
25 .. ~50
I 2.f:1 "2,,,3
12'9 .. 423
U<l .. 552
131 .. 6H
101 .. 676
"'3.l'"H
-94.681
108~63a
2500
25 .. "+79
111~lJl
45 .. 727
46 .. 2.61
50 .. 810
5.3.357
-94~585
132~6n
2600
2100
2800
2900
3000
25 .. 504
25 .. 521
133 .. 614
J.34 .. 637
135 .. 565
1l1~966
HOO
3200
3300
3400
3500
25 .. 598
25 .. 612
25.625
25 .. Ub
25 .. 6",7
3600
3700
3800
3900
2'5 .. 657
25 ... 666
2.1fOQ
25 .. 547
25 .. 566
25 .. Sill
He~060
'S1 .. 031
q8 ~"38
99 .. 775
HH .. 052
lO.lt~565
105 .. 60\2
1.0Q.5b6
110.463
-94 .. 491)
~9" .. 391
-94 .. .101
Acr
-66 .. 090
~6'i1 .. S76
~72;o905
-74~
'illS
54.596
Bond Di5tances:
Bond Angles:
-6e~3a5
2'0 .. 909
20 .. 552
17 .. 285
-60~
7,1,9
H .. 145
-58,,175
H.7H
-55 .. 03'1
-53~ 109
1l~O55
-50~565
-48.068
-45.55}
-.ft3 .. 049
116 .. 117
111 .. 404
118 ~O73
118 .. 726
-93 .. 810
-93 .. 136
-93 .. 666
8A .. ft96
-185~430
.12 .. HO
84 ... 064
86.631
89 .. 199
91 .. 768
-185 .. 271
27 .. 904
'tOaD
25 .. 690
H4 .. 106
't100
4200
BOO
4400
4500
25 .. 696
25 .. 103
25 .. 706
25 .. 1H
1",5 .. 340
1"5 .. 959
1"~5"
141 .. 155
141 e 131
12l .. li.i,
122.886
123 .. 4]0
123 .. 962
12<\ .. 4841
9<\ .. 3037
'\l6.. 9Cll
99 .. 478
102 .. 04'
104 .. 620
-184 .. 256
-184 .. 124
25 .. 724
He .. 29111
1,"8 .. 852
-lU .. 9'93
-U3 .. 8U
19 .. 610
l.lZ.J38
-183 .. 745
25 .. 131
25 .. 731
25 .. 7ltO
12", .. 996
125 .. ~'91
125 .. 990
126.4113
126 .. '417
107.193
lO9.161}
CD
4600
"100
"i>800
1t'900
5000
lU.. 912
U7 .. U6
-183 .. 6241
-183 .. 506
91 .. 063
'5l6.190
.1.02 .. '09
:1:1
5100
25 .. 7"
121 .. 413
120.. 060
:""
5200
25 .. "'7
-183 .. 393
-183 .. 281
S300
5400
25 .. 751
25 .. 75'
25.756
5,o0
::r
CD
1\1
<
.....
5500
!HOC
5800
5'900
....
2'5 .. 128
25 .. 159
2' .. 762
25 .. 764
25 .. 166
25.168
'TI
kcal/mol due to !'C!vised auxiliary data,
is 3.5 kcallrnol more negative than our linear estimdte.

We ddopt for' the chlorosilanes (1).
149~393
14J9.'il24
150 ... "
l50.954
151 .. 405.
151 .. 944
152.426
152 .. 8911
129.196
121.810
128.320
128 .. 762
U3~362
129 .. 624-
l!U.818
U4.266
154 .. 707
uo.o"
nO.458
UO .. 865
lS5.140
131.266
lU.6..l...
125.2:09
127 .. 784
130.360
1]Z .. 936
U5.5U
138.. 018
-184 .. 672
-184 .. 53(1
-18"' .. 39!
50.914
56.660
62 .. 403
68 .. 140
13 .. 877
as.H3
-IU ... 061
108 .. 229
U:a .. 'J145
119.665
125 .. .l7C
-U2 .. 9U
131..085
-lu.nl
-182 ... 864

-1&2.110
1,,0.665
-182.611
-11Z.'19
U3.l41
-1'2.503
w""
espE'cia.lly ~Hf"(Na2Si03,c,501n).
136 .. 192
1<%2.S05
141J1 .. ZU.
a53 .. 9U
1!i9 .. 606
T.he ca1orim(;Tric result
This cc.'uld imply a cubic variation of 6HfO(SiHnSrl-l_n) with
tentdt:lvely rej-ct this hypothesis because the solution results
reactions did not proceed 1:0 equal degr'2cs in th~ diffo::!!"<!nt ca1orime'tric studies.
(~)
Tt,
such as
f()r
It is conceivable that The

'we conclude, a:.. did Hunt <.lnd Sirtl (~),
that the dvailabl"" oaTa jl:s-.::ify only lin.",ar inteI'j.)olation of cJ-lf.
1 .. 6<\5
l .. 301
substitutional
(r ) values.
s
(~)
far eight: isotopic f0C'flS of SiHB'3 and
The principal moments of inertia are TA ~ IS = B7.730 x
frequencies are from gus-phase infrared spcctrd of Buerger and Cichon (~).
-2 .. 114
-Z~948
-3 HZ
-l .. 385
00
-3 .. 588
Assignmen'ts are based on band
We neglect excited states and aS5ume 'the electronic ground state to be a singlet.
\.,[e expect that con'tributions from
excited states should be un.i.mporta.'1t., dS discussed or, the tables for SiH 3 Br and SiH 2 C1 2 (.!).
R.eferences.
.jANAf Thermccherrical Tilbles:
lI
Br SiO,g), Br H Si{g), Bl'H Si(gl, ClH Si(g), C1 H Si(g), C1 HSi(g) 12-31-76; HLjSi(g),
3
4
2 2
3
2 2
3
S1.(c) 5-30-76.
2.
E. Wolf, W. Suhn and M. Schonherr, Z. Anorg. Allgem.
3.
D. D. Wdll,ruan et a!., U.S. Natl. BUr. Std. Tech.
4.
;,.,
5.
M. Hitzlaff, R.
6.
H. Buerger and J. Cichon. Spectroch im. Acta A2?, 2191 (1971)
7.
7. Shi.m<.lnouchi, J.
8.
K. L. Delwaulle and M.
P. Hunt and L
Sirtl, J. E1ectrochem.
Soc.
Chern.
319, 168 (l9S2); 21_~,
228 (l951); Z. Chem. ~, 283 (l967).
Note 270-3, 1968.
~,
r.
1"
Francais, Comp't.
III
I"""
ITI
.sn
....
CD
CO
II.)
c:
'V
'V
I"""
205 (l972).
Rend.
-I
f.I)
806 (19')3).
Holm dnd. H. Hartmann, Z. Nc:lturforsch. A23, 55 (1968).

Phys. Ch",m. Ref. Data
o
J:I.
J:I.
cont:our a.ru:tlysis and ,H'~ !;onsistent with Shimanouchi's values (2.) derived fr-ol1l liquid-phase Rdmdn spect:oa (~).
1.
::x:
I"""
and
O.. M}l
3:
o(")
ITI
The moleCLllar 51:ructure is based on microwave catd ()f ~:.i.tzldff et al.
2 .. Q)9
::x:
ITI
:II
3:
__
33 .. 665
39.421
45.169
c...
J:I.
z:
J:I.
&3 emf.
-I
-1 .. 344
-1.648
-1 .. '936
-2 .. 209
-2 .. 468
13!~981
139.169
68.6841
71 .. 24'"
13 .. 8e6
76.369
18.933
111
nHf'29S is es'tima,eci by linear interpolation between 'the values (}) of SiBr 4 (g) and Sil-lt.;(g).
1n adap'ting linear es'ttm<ltes
for SiH Br _
(n::l,2,3), we dismiss the solu'tion calorimeTry of I<lolf et 031. q) bec<-,use of possible neg<n:ive bias.
These
n 4 n
dutnar's reported
:: -69.3.12.0 kcal/mol derived from entha1pics of solution in dilute aqueous NaOH.
\:I1agman et ill. (~)
-0 .. 290
-0.497
-O .. 6'H
-0 .. 873
-l .. O't~
1l6~O12
l't4~055
25 .. llQ
3 HS I
Hea.t of Formation
4.116
7 .. 277
10 .. 430
13.582
16.735
1.38.1b8
-185 .. 116
-iBlt ..965
-184 .. 311
1.31197 x 10-
0 .. 419
0 .. 166
-0 .. 070
25~6al
"!II
6~6)a
IAISIC
0 .. 984
25 ~6 7<\
'<
kcallmol
111.36"
Br-Si-Br
-II .. no
-8.542
-5.371
-2.204
0 .. 955
1n ...362
119 .. '983
120.590
121 .. 184
12111164
::r
~J
o ::: 3
Si-3r- " 2 170
~~'=~_~ C:~Z9~i!.Y_~d [n::roPi
loli2 .. 001
142 .. 104
H3 .. 3E18
c..
9.672
8 .. 504
7.504
Si-il:: 1.491.:
H-Si--Br::: 107.!>1"
ProdUCe of tht': Moments of Inertia:
2.815
2 .. 428
-93 .. 881
-93 .. 531
115,8(2)
-21 .. 626
-2",.<\36
-21 .. 2%8
-18.063
-H e BS1
-40.438
-31.228
-34 .. 020
-30.821
66 .. ..1.24
-CB~5'96
HiS. 5 (1)
SiCILj{g), SiBrLj(U and Silr.;(C) are dlso ma!' negative '"".an our adopTed values (..!).
llSGl8S
-'H~966
463.5(2)
5 .. S80
5 .. 199
4 .. 5.20
3,,,913
3 .. 36B
U7 .. 329
-94~Z11
-9'11 .. 131
-91t"OIt!
31 .. 00'9
-65 .. 826
-63.271
113 .. 115
11"- .. 50\2
141 .. 278
.!.
5~ .. 924
"o .. 152
136~462
1'\0 .. '535
!.jJ kca.limal
(2)
(1)
361.
152.713
19 .. 666
-14~943
~10 .. 942
774,
2239.2(1)
Log Kp
IKFUtH.
-7J~4a'il
55 .. 906
58 .. ",58
61.011
63.567
112 .. 171
[-72.~
Itcal/mol--
H g -H02'"
83.158
B4~
0.1 gibbs/mol
QuanTum Weigh't " [I}
~---gibb:$fmol----~
0
100
200
100
.00
900
1000
[-66.09
HSI
GFW268.8059
T,"K
400
'00
Grw :: 266.6059
(IDEAL GAS)
TRIBROHOSlLANE (SiHBr 3 )
ITI
230, 743 (950).
3:
-] .. 782
-3 .. 968
- .... 146
-4 .. 317
-4 .. 481
ITI
z:
-I
-4 5 638
- .... 119
....9.)4
-5 .. 074
-5 .. 209
-5 .. 339
-5.,.."
-5 .. 585
-5 .. JDl
-!J.1l1t
DIIe:. 31. 1976
BR3HSl
.!'I
...
.....
CD
CD
II.)
U'I
F-
~
m
'V
:T
~
o
SILICON TRIBROMIDE (SiBr )

3
:T
III
SILICON
:D
(IDEAL
III
TRIBROMIDE
GAS)
(SIB"3)
tJiag = [234
BR 3 S I
5298.15
GFW=267. 7975
~
:"
z:
....
at
T. K
o
----II"bIb8/mol---_
Cp"
S?
-(Go-H".'{f
dGI'"
-ltl.800
-leU'
-42.S6)
-43"".3l
-48 .. 20(,:
-U .. 560
-52eOS.!
1.86l
3 .. 1"7
- .. 18 .. 2'32
-59.270
-59.253
-S5.&98
-55.921
-55.086
40.5150
30.. 553
5 .. 664
7 .. 600
-59 .. 236
-59 .. 22"
19 .. 762
16 .. 680
1l..506
U .. 'U9
-59 .. 2Z0
-59 .. 222
-59.23)
.1.4.. 369
12 .. 511
l01~074
913&165
92.22,
"i!3 .. b05
-54. 25ft
-53.425-S2: .. 59Q
-51 .. 169
-5Q .. 9"'0
108 .. 949
'H.. 91.6
1s",43b
-59.25....
-50 .. 111
9.956
100
200
29'S
300
"tOO
500
17 .. 8"-5
1&.6029
.1.9 .. 041
&hlbO
89.-'14
'4 .. 050
84 ... 1f!.1
SIb .. 120
600
700
800
900
19 .. 282
19&1t32
.(9 .. 53..:
19 .. 602:
'ill .. US
lOO~099
81 .. 615
S9 .. 2~2
105.0(:6
1000
19 .. b52
11.00
19.690
77~238
84.. 0S0
93~620
!0~~701
'98.618
a5 .. MT
84.. 050
t:;~!~
~~~=~~
:;:~~:
-1~6~O
0.000
O~Ol3
9~:549
-S5.652
~!:;~:
::::~;~
::::!!~
[168]0)
11 .. 133
::~!!
::::1!
~!::~1
::r:~~
r::~!
~g~::~!
~t:~:
:~~:~~!
::!::;!
::~~;
1800
19.. 803
11&..618
102,,'41&
29.. 268
-7l..613
5 .. 268
!b~~
i:::!~
;!::~::
!~~.:~~
~~;:;:
::::!:g
-"'.3..390
::~;;!:
!:::~
2.1.00
,UOO
2300
19821
19.. &:b
J,.9 .. 830
!lleHZ
05"
123.515
35 .. 21.1.
37 .. 194
3~ .. 111
-11.729
-7.1. .. 171
-7.1..81)
-38.677
-,31 .. 103
-3? .. S2S
i:::~!
:~~::;;
:t!:~
:;!::~~
=!::::
4 .. 02'
3.b8b
3 .. 316
~:g~
g;::!:
101t .. 9M
105.. 148
1C6.,502
:;~~!
26000
,700
19.8:39
1.9.. 8"1
125 .. 9b7
126.11t>
lOS.bll
109.261
45 .. 121
.. 7 .. 111
-11 .. 949
-7h996
-30~ 7Do!!
-29 .. 201
2 .. 587
2 .. 364
!:gg
~::::~
~~!:1~!
~~~::~~
~~:g:g
:;~:~::
:~!:~~!
~;;~~
3000
19 .. ti41
128 .. 807
111 .. 119
53..064
12 .. .1.48
-2" .. 436
lQUO
.HOO
3200
HOO
34100
3500
19.8""
19 .. 850
19.851
19 .. 853
19.854
1..t9 .. "57
130.. CS8
1.}0.699
131 .. 291
131.861
111 .. 700
112. 265
112.1"1<11
113 .. 349
113.810
55 .. 049
57.. OH
59 .. 019
-72.202
-72 .. 256
-H ...H3
-72 .. 370
-72.429
-22 .. 8~lt
-21.248
-19.656
-19 .. 060
-lb."tlbl
1 .. 610
1 .. 451
3600
3100
3800
3900
4000
19.. 855
19 .. 85b
19.1356
19 .. 1:1501
1ge856
.l32.42b
132 .. 910
U3 .. 499
134.015
U"i>.518
U5.3~
6 .... 915
66.. ~60
66..946
10.932
-164 .. 452
-164.414
-lb .... H8
-12 .. 605
-8.388
-4 .. 170
-.l.t..... ~6
O.O~b
12.~18
-164.?H4
~h.o!5a
0.165
OG495
0 .. 2<110
-0 .. 00]
-0 .. ,-,]
4.1,.00
4200
'0300
4~OO
L9.8I;.1
135 .. 0Ca
135.487
115 .. ~54
U6.4U
LJb.8S7
H6 .. 139
H7.laO
117 .. 611
116.0J3
He.1t4'
7 .... 9C3
76.. 889
18 .. 815
4~OO
19.. 859
19.859
19 .. 60.0
19.860
Sl..841
-U.. It .. 286
-lb4l>.lS1
-1641> .. 230
-164.l06
-164 .. 18,
S.US
12.683
16 .. S98
1l.L!Q
25.324,
-0 .. 451
-0 .. 660
-O .. 8S9
-lsQo&9
-1.230
46>00
19 .. 86L
131.29ft.
'0700
4800
'0900
5000
19.86';;
19 .. 862
19 .. 80.3
19.86';;
u7 .. 7.l1
13S. 139
138.549
138 .. 950
H8.852
119.l49
119.638
12Q .. 020
LZO.394
86.820
eLeC6
SO.792
'ilz.."l1s
-lM.U9
-164 .. 139
-1.& ..... 12.1
-104 .. 103
-L6<11 .. 086
29 .. $35
33.,749
37.952
1t.r!.1b6
-46.,313
-1 .. 40]
-1.5,.,
-1 .. 128
-1 .. 881
-2 .. 021
5100
5200
5300
5400
5500
19 .. 81113
19.864
19 .. 80"
.L9 .. 86"
19,..86'5
U9 .. 343
139 .. 729
HQ .. 107
1410 .. 479
'S4.. 165
96 .. 751
'118.737
1QO .. 124
.1.02..110
-.1.64.072
-1..64 .. 0Se
-16,4 .. 045
-164 .. 0J5
-16, ..... 026
50.581
54.790
59 .. 002.
L'to.8~3
120.162
121 .. 12.3
121 .. ''18
1.:;.1. .. 8,6
122.168
63.2.05
61 .. <1117
-2 .. 168
-z..lOl
-2 .. 4.33
-z..sse
-2 .. 679
50&00
5700
5800
!:t900
&000
19~8b5
lU.201
1<111 .. 553
141.8418
U~ .. Z38
J.It,2 .. 572
1"",.505
.l.Z.z.,S;J6
12.3.162
.1.23.0\82
12.3 .. 198
10".691
1Q6..683
108.. 610
1.10.656
112.60
-.1.64 .. 019
-lM .. OH
19.865
19 .. 865
19.865
19.806
11 .... 317
114 .. 812
H5.8l8
116.289
b2 .. 9'90
80~861
84~833
-l641.~OlD
-IM .. D09
-164.010
71 .. 623
75 .. 816
80.0ft5
8"t .. H1
88.449
[1J83.S](2}
[116.8](2)
Point Group: [C_ ]
Z4~018
~:~::::
6~004
15] kCdllmol
BR3 SI
[362]0)
Ut~~~
:~::!;~
[-48.2! 15J kcallmol
(2)
LeaKp
f:: :;!
i:: ~:;
1.", .
103 .. 941
56 .. 819
<1>0.794
~~gg
f;gg
t.Hf298.15
INFINllE
i~~g
lIHfO :: [_Id. 8
2.0] gibbs/mol
katllmol
bHr
-42.800
0 .. 000
67.Ul
.!:

w, cm- 1
W-Wasa
-4.,151
INFINHe
0 .. 000
12.833
10.200
.1.1 .. 825
15J }:::calf~ol
= (84.05
Ground S'tate Quan'tU1ll Weight
:""
i'
!if
:!:
GfW :: 267.7975
(IDEAL GAS)
JV
[3]
Q
Bond Distance: Si-Br:: [2.17J A

Bond Angle:
Br-Si-Br!: [111.35"J
.
Product 01 the Moments af lnerria: IAIB1e
_1'
[12.9052 x ID
-.I..
:3
)
em
Heat of formation
The heat of formation of SiBI' (g) is based on an assumed average bond energy of 78:!.5 kcal/mol (1).
energy is that of SiFh'\(g). i.e.
l:~aD(siBra..g)/Ii.
The rationale fer this assumption is
b~sed
This average bond
on the--same !"Jationship existing
feI' the silicon chloride and fluot'ide species (!).
Heat Capacity and E n t r o n ,

The l'llolecular structure is -'!!ssumed to be ioentical to the SiBr group in SiHBr
(~).
3
3
39
39
following principal moments of inf.:r-cia:
IA
IB = 87.01 x 10, and Ie = 170.46 x 10- g
are assumed to be those of the SiBr gT'Oup in SiHBr {g).
3
3
" .
this structure we,e~tl.lTlilt~ thE".
The vibrational
JANAf Thermochemical Tables:
0
....
::::
".
U)
References
1.
!requenc~es
SiC1 3 (g) and Sif 3 (g). 12-31-77; SiBr 4 (g) Ilnd SiHBr (g), 12-31-75.
3
1~302
1 .. 161
1 .. 0Z8
-z..7'515
-2 .. 901
-l .. OU~
-1.121
-,hZ2Z
Dec. 31, 1977
m
rn
.....
)iii
(LIQUID)
SILICON TE'l'RABROMIDE (SiBr,,)
GFW
S298.15 :: [66.5 :t 0.3] gibbs/mol
SILICON
TETRABROMIDE
(LIQUID)
(SIBRqJ
Tb :: 425.60 K [f :: 1]
GFW-347.702
H"-w..
"""'"'HI"....
.,.. ,
0.000
-109 .. 300
-106 .. 0'0
n .. ""
".!!leu,
0.065
-109 .. 310
-106.0'9
11.271
90 .. '17
11.169
96 .. 172
'6.2.7'1
101 .. 04t6
"9.Q90
10.. ,.5
14.0450
11.M5
~---lIIb1!s/...' - - - _
T, "K
cpo
S"
0
lOO
lOO
19a
35.000
.... 500
JOO
35.000
.... 711
-(c<l-H"..)rr
ACt'
LooK.
;S~----~~~fo-:----l!!I:~----{~-:-!.~--~----t!U~---~ft;UJ----~!~!{t------~~:!n
..
lS.OOO
j5.000
35.. 000
.aHf298.15
-109.3 1: 2.0 kcal/.lll.ol
Mlm
unknown
BR 4
O
l1Hv
8.583 ked/mol
Till :: 278.4 :t 1.0 K
BR 4 S I
-12..... 51
-Ut .. .lU
-U' .. 214
-,7
. 15.
-81.J2l
-9.z ...)4.9
J3 ... iS
27.)99
22 .. 7'3
= 3ij7. 702
S
Heat of Formation
Schlifet' and Heine q) measured the heat of i!lolution of SHe) in 4.n Hr Holution containing AgF e
For t~e
overall reaction SiBr~(t.) ... ilAg{C) = SHe) .. 4AgBr(c). they reported 6Hr
= +13.3:1::1.1 kcal/mol. Using auxiliary data for
2s8
AgBr(). we calculate AHf
Z98 :: -109.3 kcal/.1101 for SiBrq (!). We adopt this value and assign an uncertainty of :1:2.0 kcal/mol
Wolf et a1. (!) studied the heats of solution of SiBrq(t) and N4 2 S10 3 (c) in caustic solution.
The net reaction of
interest. SiBr ll (1) ... &NaOH{c) = N4 Si0 (c} .. 4NaBr(c) .. 3H 0(1). yielded 1UirhB = -199.32 kcd/mol based on the appropriate
2
3
2
combination of results from five solution studies. Using current 4uxiliary data (!. ~), we update this value to ~Hr29B "
-198.06 kcallmol and calculate MU'298 = -114.8 kcal/mol for SiBr 4 (O.
Co.
This data is su&pect due to uncertainties in the

The final state of 'the calorimetric solution is not
l>
well defined or well knO<oln and thus large uncertAinties result.
:z:
Heat Capaci tv and Entropy

The heat capacity from 25<>-100oC was deteI"l'l'lined calorimetrically within 2\ by Sladkov (~). The constant value of 35.0
gibbs/mol is extrapolated 'to 800 1<. The entropy at 298.15 K is chosen so as to bring the 2nd and 3rd laW' analysis of the
....""
::I:
conversion of data from Na2SiO::s (ca.lor:iJ:D.etric solution) t.o Na2SiO::s(cl.
l>
vapor pressure data into agreement.
!!Ii:
Melting Data
Pohland
:D
C~)
reported the melting point of SiBr" to he S.2vC (HOC).
No data is available on the heat of melting.
Vaporization Data
Tb is calculated as that temperature for which llGr'" ;- 0 for the process SiBr 14 (t) = SiBr 4 (g).
Mivo is calculated as the
difference between the It.Hft> values for the ideal gas and the liquid at Tb' NorPUll boiling points reported in the literature
are 426.0 I< (1.) and il2S.S K
qp.
and 427.9 K (766 mm Hg,
than our calculated To which correaponds to f = 760
mtn..
!!'.
The normal boiling point. (p = 7&0 nun)
should be slightly lower
Refer to the SiBr 4 (g) table for a possible expla.nation of this
discrepancy.
2.
U. S. Natl. Bur. Std. Tech. No'te 210-4, 1969.
3.
E. Wolf. W. Stahn, and H. Schonherr. Z. Anorg. A.llgem. Che.m. 319, 168 (1962).
ICSU-CODATA Task Group, J. Chern. Thermodynamics
S.
:..,
!iii:
gras
r-
~
.....
331 (1972),
6.
7.
NaBr(c). 9-30-64; NaOH(c). 12-31-70; N8. Si0 (c). 9-30-67.

2
3
D. B. Sladkov. Russ. J. Phys. Chem .::!. 1117 (974).
.E. Pohland. Z. Morg. Allgem. Chern. 201, 265 (931).
8.
W. C. Schumb and R. C. Young. J. Am. Chem. Soc.
9.
W. Biltz, A. Ss.ppel', and t. Wunnenherg. Z. Anorg. Allgem. Chem.
g.
::I:
;!
References
H. Schafer and H. Heine. Z. Anal'g. Allgem. Chem. ~} 25 (1964).
1.
It.
(')
CO
CD
,..,
1464 (193e).
ill.
(I)
277 (1932).
c:
-a
-a
rm
!!Ii:
m
:z:
"CI
'::I'
'<
!II
III
....
::II
tI
!.
l'
<
...~
:"
Z
Dac.. 31, 1976
BRqS I
!'
...
;::
"""
I..,
.....
J'""
J::u
l!.
j
~...
~
.SO'
....
SILICON TI.:TRABROHIDE (5iBr )
bHa
SILICON
( In E A L
T,'K
TETRABROMIDE
GAS 1 GFW-347, 702

~-----~----~
CpO
-(GO-II"...)/T
S"
0 .. 000
ZOO
lO.
16 .. 8"
'8 .. 516
13.U5
11.170
'0 .. 643
INFJNITE
109 ... 72'9
92.709
90 .. 1.43
23.211
.O.l'S6
500
24 .. 149
2', .. 061
10.
3
~'l.Q.
100
'0.
u.u?
0.000
25.257
lS.H7
Ine'us
25 .. 684
25.1Q)
16'00
HOD
25.11q
l:tOo
25 .. 152
ZS.760
25.132
2.5 .. 743
2100
,zzoo
2S.. 1l:01
2'5 .. 172
101.08"
91 .143
4.111.
-111 .. 101.
-918 .. '7)
43.016
Product of "the Moments of Inertia:
101' ..626
lU.505
114 .. 861
117 .. 883
120.511
95 .. .1505
91 .. 392
1 .. 362
9.819
LZ.41Z
-,1.13 .. 65"
-113 .. 508
-113' .167
-11.1 .. 212-H3 .. 105
-95 .. 50\1
-9Z. S
' l5
-S9.. "0
34 .. 8011
28.891
-H2 .. 981
-U2 .. 816
-U.2 .. 177
-U2.6f6.
14 .. '5'
11.5.06
10" .. 768
106 .. 182
107 .. 912
.1M.. 36'
.25 .. 18'9
27.157
11.1.11129
11.8 .. 8,.1
119.828
120 .. 171
121 .. 686
o1i5 .. 110
1t8 .. 341
50.925
"'124.011
-123 .. 932
-123.818
-123 .. 196
..... 12A .. 706
.... 8.6'0
-45.104
-H. 519
-31 .. 937
-:H .. 363
5 .. 061
4 .. 411
3.945
1.22 .. 569
58.6>60
6!.l3'IJ
63.818
66 .. 398
68.918
-1.U .. 617
-30 .. 790
-.l7 .. ;us
2 .. 588
2.20<\>
-2' .. 656
1.1~6
"'l;U .. Z81
-20 .. 094-16 .. 531
1 .. '.14
1.205
7 lo. '558
74.139
16. 11'9
1'9 .. 100
"'12] .. 20)
-123 .. 124
-123 .. 050
"'122 .. 915
-122 .. 90'"
-U .. 'il'8
-'9.421.
-5 .. 80
-2 .. l.Z4
1.Z2S
0 .. 915
O"M3
0 .. 389
0 .. 149
-214 .. 19'
-lI.4.UI
-214 .... , ..
-214 .. 10)
-21"'.. 1.<\)
7 .. 021
1l.UJ6
19 .. ,.2
25 .. 491\
31.616
-213 .. ,en
-213.I:U
-z.u .. n7
-Z13.527
"Z13o .. 317
:u.n5
-213 .. 22'
2, .. 103
25 .. 304
25 .. 80625."08
2' ....09
U9 .. 668
150.481
1.51.l81
152:.051
1502.199
126 .. 5M
121 .. 119
128.033
12:8 .. 128
129 05
3600
nOD
3800
)'900
4-000
25 .. 81Q
25 .. 812.
1'51.) .. ,21
1S't.Z34
13:0.065
no. 109
131 .. 331
131,,'950
132 .. 5'"
Sloo
.~oo
5:100
5400
5500
....
... 00
5100
S'tOO
6000
,(.5 .... u
15" .. 922
25 .. 8a
25."15
1S5 .. 591
15Et.2.",
25.816
25.IU.
25 .. 111
25.. 'ur
25 .. 811"J
1 SEt. 1U114
1.57 .. 506
158 .. 113
"8.101
U9 .. 281
25.819
25 .. IZO
25.820
2,..121
2' .. 121
159 .. 851t
160 .. UO
160 .. 953
16l.".6
162.007
23 .. 822
Z'S.8Z2
25.88
25 .. 823
Z!Ii.ll.l
162 .. 519
l63 .. 0Z0
163.512
1.61 .. 995
16tt .. ~9
25 .. IZ"
IZ..
25 .. 124
2.' ..
16.410 .. '''''
1., .. 391
zs.us
1.66 .. 2"
1.6 .... 116
2'.12'
9' .. 028
8 .. 111
7.. 222
1I.1t2}
5 .. 1ll
139.625
1.40 .. 823
Hi.969
143.066
1" .. 119
3100
3200
3100
"00
'500
"'00
"'DO
B. The rec.ent study on orthobaric densities hy Nisel'son at 41.. (~) reported Tc ::; S63K.
signficAntly affect the results.
-66.096
-63 .. 0'9
25 .. 100
~aoo
16.0)0
L<\.l.o
U .. 5f9
11 .. 226
-112..60&
..
uao
-80 .. 682
-J1.150
-'10\ .. 126
-71.911
-69 .. 002
-t12 .. 5ltO
-lZIt .. ,.lS
-12,. .. 313
-1.24.213
-121t .. 175
1.15 .. 1400
U3.~2.Z
U~ .. 249
125 .. 051
L25 .. 82'9
133 .. 135
133.108
134-.. 26'
1.34.8J7
us.:us
U~h1J81
136.397
136 .. '903
137 .. 399
U7.886
53. 503
~ .. Q81
81.811
M .. "2
81.CJ43
!!II'9 .. 624
9l.i05
~181
97.368
99.. 950
1.02 .. ')32
105 .. 113
107 .. ,,"5
UO .. 217
112.859
11.5 .. "1
1 18.023
120 .. 605
U8 .. 364
UI .. tM
U9.C:95
139.748
1"'0 .. 193
123 .. U1
125 .. 769
1211.352
lJO .. 934
140.6~
U6 .. " ,
U8.611
1.41.261
10.. 146
146."28
141.061
1."1.'54
141 .. 901
1.42.311
U] .. 516
"'1l3..5l0
"'123.. Hl
... .llJ .. 163
Heat of tOl;"fll.iltion
is corre~ted for vapor non-ideality by means of the equation aGo/T ::: -R In p _ Bp/T.
],0 .. 326
U,4 .. 5U
JAlaIe::; 1i.3742 x 10- 111 g3 emS
11.276
32 .. 897
35 .. "'70
38 .. 0'-4
ItO.bUI
~3 .. 19~
11.'5.668
U6 .. 171
12
-U .. 623
HO .. H1
145.130
l~ .. lM
14l.01t2
"" .. 941
1<\8.&22
4600
ZO .. Q63
ZZ.. 625
Td
2 ...... 64
.21.024
11.2. .. 063
1U .. lJ.'9
25.190
25 .. 1U
25.1'96
,n .. 1.8
....
Point GrQup:
-16.579
132.620\
1M .. 183
US .. 6'51t
lll.046
138.3.608
2!i.182.
:lS .. 186
133.6(3)
Bond Dist.4Jlce: Si-Br '" 2.15 :t 0.02 A

Bond Angle:
B!'-Si-Br,. 109.471220
25 .. 17.
"'00
8-1j..8(2)
I ftFI NJTI:
210 .. '45
109.119
15 .. 712
15.2.,
UO.
Uoo
J"
.... 101.312
" .. 31Z
101 .. 266
lOl.OM
-59."2
-55 .. In
-52.282.
10.D5~
3 .. 4>SS
Pohland (1) has studied thl! vaporbation of SiSI'll- fI'ofll 260-"28 1< (0.9-755.5 mm HgL
critical const<Ults Tc ::; 656 X and Pc ::: Ifl. J atM as suggested in the l'eview article by LapirlU3 et 211.
-0.119
-1 .. 112
-le42'9
-1 .. 12'9
lowest pl'essure data points (260-J45K. 0.8-60,3
fMI
fig) are biased.
These five points are not' inclUded in the above .!I:nalysi~ .
The adopted vibrational frequencies are from the work of Clark and Rippon (,). who t'ecorded the Raman spl!ctra in the v,,-por
ph4se (21.(JC).
The spectral data were interpreted in teZ'mS of or "tetrahedral structure. This structure. is consistent with the
<'1), and Spitz:er et aI, (~). which sugges1:ed <'! tetrahedral
struct.ure wi"th a Si-Br bond dist:4J1ce of 2,lS0.02 A. We adopt this bond distance. The individual lI1OJl\ents of inertia are
38
2
II>. '" IS'" Ie = 16.354 x 10g CJIl.
ShiJnanouchi. in a recent compilation of molecular vibrational frequencies c.~.>, suggested somewhat different values
(249, 90, 487. 137 em-I) based on earlier infrared and Raman studies by frumpy (10). Del....aulle (1U, .F/.adl'lctkrisnnaIl ( g ) , and
Long et al. (11) These frequencies would lead to a 5 298 value of 90.3 gibbs/mo~ Much 1it:el:'at~e haS been published on
the inter-relaticmships between force Constants and vibrational frequencies. Since the majority of this work was published
pl:'ior to the Clark and Rippon study (.f). it will not be further discussed or referenced. The S4IDe situa:tion exists for
tempe.r-at1.U'e dependent thel.'lI\Ochemical tabulations of SiBr~ (g).
Referenccs
E. Pohland. Z. dnarg. allgem. Chem. 2Dl, 265 <lS311.
2.
1.
3.
V. A. Rabinovish, Ed . Israel Progri11Jl for Scientific 'I'ranslations. Jerusale.m, 1970, pp 102-135.

L. A. Nisel'son, T. D. Sokolov4, and r. 1. Lapidus, Zh. Neorg. Khim. g. H2J (1967).
-3.U;t
-3."1
80 .. '77
-3.613
5.
JAMAr Thermochemical TableS: SUr(g) and SiBrl.j(c)' 12-31-76; 51(g), 3-31-67; Br(g). 6-30-711-.
R. J. H. Clark and D. H. Rippon, J, HoI. Spec'trosc. ~. 479 (1972).
"'212.100'
86 .. lt7
92 .. 90.
-]; .. 8n
S.
H. W. Lister and L. E. Sutton. Trans. farada.y, Soc.
-+.. 061
1.
-4 .. 24;'
-4.418
-4.S"
- 1.9
- 905
8.
"'211 .. 16'
-21.1.7%1
-211.61.1
-211 ...."
-2U.311
12).~~
U' .. 6.l9
-!l .. 055
-5.Z00
141.. _9
"3.191
- ' .... 75
-5 .. 60,
IoZ9 .. 'l9
'''l.n4-
-5.:J.40
)10
electron diffraction data of Lister and Sutton C) J 'faltiasaJd at a1.
61 .. "1
74.. 567
9' .. 017
105 .. U4
U1.235
11 7 .. 32'
:::z::
"'212.",'9<\2
-212 .. 524
-212. .. J88
"212.Z52
-212 .. 122.
-21.1.. .. 992
(')
We "dopt 4Hv Z9a ,. 10.0 kcallmol which leads "to 6.Hf

ZSfJ '" -99.3 kcal/mol (~), Using auxiliary dat<t (~). we calculate
AHa O (SiBrl.j.g) !: 311.54 ked/mol. This vAlue is 14.03 times the dissociation energy of SiBr(g) (~).
"'2U~084
'6 .. U6
6l ..
are us~d to calc1.11ate
Any vapor pressure equation used to represent this data will be significantly altered in neglecting these five data points,
n.
43 .. 916
50 ... 054
cg)
The use of this latter valUe does not
A s~cond and third law analysis of this corrected da.ta <;!) yields aHv'
= 10.0 kcallmol. The 1!t1'tf'Opy of the liquid at
2s8
298.15 K is adjusted so as to bring the second and third law results into agreement. This treatment suggests: that the five
3 .. 00<\>
-o.on
-o .... ,n
This vapor pressure de:t4 (20 points)
The Berthelot eqtJ.ation of state and
-2,,0'"
-2 .. 285
-2 .. 54'\
-2 .. 791
-) .. 02.6
"212 .. 660
~
1194
(3)
-99.312
-4 .. 11.,.
-1
~
21j.8.7(l)
LocK.
0.043
ZltOO
2500
42:00
4-100
-1
~Gr
90 .. 643
121 .. Q08
25 .. 661
t.Hf~ " -92.1 t 1i.0 ked/mol B R 4

llHf29S.15 ::; ~9S.3 4.0 )tea.l/mol
Vibrational FN!:quencies and Dege.neracies
____U.'l}___ ..u"'-n ____ '1.5~J________l.HII ___ =J.lJ,_'tU ____"IOl>t)~_____ -'_",H9
125.236
127.289
129.. 192
130.96,.
""loao
4.0 keallmol
-92 ..
-96 .. 52;0
-100.461
-1C3 ...l81
25.631
2600
2100
nOD
-92.1"-6
-92 ... 32:1
-n.024-
25 .. '9'1t
....
II.Hl"
311.51!
-99 .. 300
nOD
1200
nOD
2000
-.5 .. .13)
--
o ,.
S298.15:: 90.610 ..t 0.2 gibbs/mol

Ground State: Q\l4ntum Weight = [lJ
0 .. 000
2' .. 5"
nOD
w-w..
BR 4 S I
-2.1.81
Ulo,O
,..,.
(SIBR4)
GFW ::; 31i7. 702
(IDEAL GAS)
lo
lJ.
t. Lapidus, L. A. Nisel'son, and ;::-L. Seifer in Thermophysica.1 Properties of G.sses and LiquidS," Vol. 1,
E.
393 (1941).
11.
K. Ya.c.asaJd, A. Koterd. M. Yokoi, and M. Iu.asak:i, J. Chen, Phys . .!2. 1355 (1949).
R. Spitzer, W. J, Howell, Jr . Md V. SchOllll.akel' , J. Am. Chem. Soc, ~. 62 (l942).
T. Shilllanol.lchi, NSRDS-NBS~. June. 1972.
B. 1'rumpy. z. Physik .!. 675 (1931).
M. 1.. Delwau.lle, J. Phys. Chem. ~. 355 (1952).
12.
M. Radha.k:I'ishnan, Z. Physik Chem. 35,
13.
D. A. Long, T. V. Spencer, D. N. W;;ers. and L. A. Woodward, Pree. Roy. Soc. (London) A240, !i9S (1951),
9.
10.
2~7
(l961).
Dec. 31, 1976
BR4 S
fh
1'1'1
1'1'1
-4
)10
(REFERENCE STATE - GRAPHITE, Spectroscopic-Grade Acheson)
CARBON (C)
.l!HfO ;: D xcal/mol
CARBON (C)
(REFERENCE
T, II<
a
100
zoo
1~6S1
0.,21t8
0 .. 565
0 .. 000
2 .. 787
0 .. 000
0 .. 000
'.0
8.0
4 .. 026
.... 430
4 .. U9
3 ... 14
4.126
It .. 739
0 .. 942
O.. QOO
0 .. 000
.... 917
5 .. 165
Se311
5 .. 8011>5
1 .. 366
1 .. 825
2 .. 312
2 .. 81.9
0 .. 000
0 .. 000
0,,000
3 .. 02:6
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
.00
lOGO
1 .. 9133
2 .. 174
2 .. 457
28TH
HOD
1200
5 .. 316
5 .. 4'\1
5 .. 5lt6
5&635
6 .. 3011>5
6 .. 813
1 .. 253
1 .. 661
S .. 059
3 .. 306
3 .. 519
3 .. J4]
3 .. 881
4 .. 431
0 .. 000
"'~990
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
00000
0 .. 000
0 .. 000
5 .. 558
0 .. 000
0 .. 000
0.000
0 .. 000
6011.4
14301
10893
8 .. 491
0 .. 000
0 .. 000
O... OIlO
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
00000
0 .. 000
0 .. 000
0.000
0 .. 000
9 .. G93
9 0 699
10 .. 309
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
00000
0.000
0 .. 000
1" .. 682
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
00000
0.000
0 .. 000
0 .. 000
0.000
15 .. 31.9
0 .. 000
1.5 .. 960
O~OOO
7 .. 829
1.6 .. 603
11 .. 250
1.7 .. 399
0.000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
1 .. 980
0 .. 000
00000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0,.,000
0 .. 000
0 .. 000
0.000
0 .. 000
OcO'OO
0 .. 000
.....
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
10 .. 592
10 .. 853
11 .. 105
6 .. 109
11 .. 34,
1l.585
n .. 813
6 .. 671
5 .. "99
5 .. 708
5 .. '12
6 .. 301
6 .. 489
6 .. 360
12.0:J5
U .. 250
)JOO
3200
3300
3"00
)500
6 .. 391
6.420
12 .. 459
1,z .. 662
1.517
1.615
6.,UG
6.507
12 .. 860
13 .. 053
13 .. 241
8 .. 121
8 .. 212
8 .. "1"
8 .. 551
noD
6 .. U5
11 .. 4,15
6.,"]
3800
39130
6 .. 61'
8 .. 689
4000
6 .. 6"
Balt04
13 .. 710
13 .. 9'51
14 .. 119
4100
4200
"300
6 .. 611
U .. 2eK
14 .. 4"5
8 .. 9S4
9 .. 083
9 .. 209
..c.
....
,\500
4100
00
0\900
5000
~C.
""'.
5700
....
5100
5900
6.590
6 .. 698
6 .. 12'"
,.751
6 .. 171
14 .. 603
""" .. ?S&
6 .. 803
15 .. 059
15.. 205
6.828
6.854
,.BlO
.....
' .. 931
6 .. 9"
6 .. 982
7 .. 007
1 .. 0n
7 .. 051
7 .. all
7 .. 101
7 .. 132
7 .. 157
0 .. 000
0 .. 000
0.000
00000
6.132
6 .. 123
6 .. 160
6.4}'8
0 .. 000
4 .. 833
5 .. 062
5 .. 26"
10 .. 038
10.320
6 .. 231
0 .. 000
0 .. 000
.... S97
6.042
(hOU
6 .. 196
O.. QOO
8.182
9.118
9.438
9.145
6.265
0 .. 000
8."30
5& 782
5 .. 843
5&899
5.950
5&997
6.29'
6.)29
"00
4t~.3s.
2800
2900
3000
5 .. 71l
3 .. 845
.; .. 103
6 .. 848
1.022
7 .. 191
1 .. 356
III
.Z
liea't Capacity and Entropy
Zeon
1~,,95
5100
5200
5300
...
0 .. 000
0.000
0 .. 1300
2 .. 820\
0 .. 000
0 .. 000
3600
area. Gross deviations (up to sever.!!.l kcal/Jllol) ha.ve been found for other carbon!;; e.g . many "glassy" carbons appear' to be
more stable than graphite at elevated telllperatur'es due to large tJSf values (3) which compensate for positive values of ffif.
Z .. 051
0 .. 000
2600
2100
<
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 004
2400
2500
...
Jt
00000
0 .. 000
1 .. 372
1.. <\62
2100
2200
2300
:"
0 .. 000
00000
0 .. 000
0 .. 000
1 .. ll2:
2000
III
0.000
0 .. 000
1 .. )85
naG
:D
0.000
LocKp
1 .. 372
1600
1700
1800
;:I
ACr'
-O~Z'1.
-0 .. 237
14*'UO
15 .. 349
15 .. "1
15 .. 630
8 .. 822
1.0 .. 924
11 .. 541
12.163
12 .. 188
119"16
14 .. 0"'tJ
18 .. 551
19 .. 206
19 .. &63
20 .. 52'4
21 .. 181
21 .. 153
ge33]
ge456
1:2 .. 521
2:3 .. 192
Zllle66
24.542
ge576
25.221
' .. 6ft
9 .. 810
9 .. 92.5
10 .. 038
25.90]
26 .. 581
0 .. 000
0 .. 000
0 .. 000
0 .. 000
2:1 ... 214

21 .. 963
0 .. 000
0 .. 000
0 .. 000
OoOQO
0 .. 000
15 .. 167
10 .. 1'+9
2:8 .. 655
0 .. 000
15 .. 902
10 .. 258
16 .. 0:)5
16.. 166
29 .. 3""
)0 .. 046
O .. QI)O
10 .. 366
16 .. 294
10 .. 412
10.. 517
30 .. 144
U ....... 8
1'.. '21
10 .. 680
32 .. 152
n .. 8S9
13 .. 568
:54 .. 210
)4 .. 995
16 .. 670
10 .. 712
10 .. 182
16 .. 192
16 .. 912
10 .. 981
ll .. OJ9
16 .. 546
Mar. 31. 1961; MAr. 31. 1978
LlBf" is zero by definition for 'the adopted standard reference state of Acheson spectroscopic grdphite. i. e. artifici~l
graphite of spectroscopic grade which i5 graphitized neal:' 2600 0 C in an Acheson-type electric furnace. This standard sill"te
<UII"
-0 .. 159
....
(')
--
2.591
1 .. 531
noo
noD
':r
III
H"-H"_
&lf298.1S ;: 0 kcd/mol
Heat of Formation
INFINITE
6.0
,.
....-(c'-H"_Jrr
---
~---S'
Cp'
5298.15 ;: 1.372 ~ 0.05 cal/(zaol Xl
GFW-12,Oll
0 .. 228
0.137
...
'<
GRAPHITE)
0 .. 000
300
~
"II
':r
STATE
0 .. 000
. . .0
1 .. 196
Z .. 016
GF'W ;:. 12.011
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 0,00
0 .. 000
0 .. 0,00
(leDGe
.....
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.0(10
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
13 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O.. {)QO
0 .. 000
3.,000
0 .. 000
.0.110.
0, .. 0.00
.0 .. 000
0 .. 000
0 .. 000
0._0.
d .. ODO
was adopted by CODATA (!) in order to be more consistent with the samples used in determining fRfisB of CO (g) .
CODATA (!.)
2
ci tes references which show the effec'ts of various graphite smnples on blif'::' (C0 2 ), Their assigned uncertainty (~) of to. 031
kCd.l/mol for lIHfo (C0 2 ) is a. rough measure of the deviations of varieous high purity graphites frOlf. our standard state. Larger
deviations occur in carbon samples which are impure or less completely graphit.iz~d or which have much disorder or high surface
S296 and (H -H 29S ) are the values selected by CODATA Cp based on Cpo (13-301 K) of CS-gI'ade Acheson graphite! measured
by DeSol"'bo and Tyler
(~).
DeSorbo's later study (!) gave m.inor corrections to Cpo and more information on his sample,
Due to
diffeN>nces in Cpo of various graphites, we iocr-ease. the uncertainty of S298 frOlll .to.029 (.!) 'to !0.05 cal/Ccol K).
The entropy
ext:rapoletion below 13 K was given (2.) all: O,QOl.{l cal/Onol l<). Propertie:; tabulated a.t 100 and 200 K are from our smoothing of
the data (2). CpO above 299 K is based 'On enthalpy data of McDonald (~) and West and Ishihara (~} and. on Cpo data. of
Cezairliyan e't a1. (2,. l). Deviations of 'the enthalpy data i'r01ll our table are -0.3 to +0.5\ (.=!.. omitting 34J and J.037 K) and
0.0 to -0.&\
(~).
Deviations of the Cpo equll1:ions (.., .2) frOD; our table are much less than the eS'timated uncertainties of 3%
(~) and ;3 'to 5\ <Z,},

The selected st:udies (!:-l) show reasonable agreement in their regions of overlap even 'though they
involve different grades of graphi"te. Together, they yield mutually consistent: data extll!!nding up 'to 3900 K.
Discrepancies in other Cp data are of concern since no single 'type of graphite has been accurately ~easur(!d over the whole
temperature range. At all temperatures the many studies show un'UlSually large C1ifference:s. so::me of which are due to deviations
of the graphite samples trom our chosen s'tdndard state. For example, the Cp of natural (Ceylon) graphite (?) was found to be
..... 9\ lower from 200 to 300 K, yielding values of 5
and (H 2gS -H l which llI'e lower by a.os cal/Cmol K) and 21 ca.l/mol,
298
a
respectively. Lut.kov et al. (!) reported similar differences in Cp among two graphites a.nd one p}'1'oly'tic carbon.
Discrepancies !!lire even larger below 30 K (i . .!..Q.) and above 300e K (.. !..Q.-~).
If there we're a large bias in our Cp" at 300-1500
x.ation and melting.
or above 3000 K, it could af"fee't the interp:r'e'tBtion of data on vaporiNew studies of v.arious graphites by laser fll!llsh <,!.) and ditferen'tial scanning calorimetry (!2) tend to
l(
confirm our Cpo at: 350-9S0 K. where the largest deviations (-3\) are roughly equal to the experimental erTor. More controversial are Cp (.!1.) and enthalpy eg) studies w-hich gaYe Cp CUMes that rise very rap~dly neAr 3Saa K. Recent pulse-heating data
<l), however, gave d slowly rising Cp" which is linear up to 3aoa K. f'o1.1r Cpo studies (~.' 7... .!1.. ~) and an enthalpy study (!.?
.agree satisfactorily below 3500 K. 80 the discrepancy must be due to temperature-dependent differences :tn experimental methods
or graph!te s.:mIples. This is a region where :some graphi'tee: degrade rapidly with emission of particles. leading "to poSSible
bias in Cp datll.
Moreover, Whittaker hal;; proposed
(!!)
that graphite is reetaste,ble in this region and Slowly transforms to
carbynes, If this is the case, then very rapid measure:menta tIl should yield Cpo data. which are different and more app:t"opriate
to graphite. The rapidly rising enthalpy data (~) could. be explained by Whittaker's proposal .or by differences .in the various
graphite samples (!1).
See the tables for C(g), C (g}. C {gl. C (gl. etc. The moISt abundant species is C , Recent: an<:ilyses gave sublima'tion
2
3
4
3
temperature values (corN!:sponding to 1 atm total prelSsur;e of all ca.rbon species) ot 3695_4020 K (.!!l fron carbon a.rc dat:a ~
(!..Q,)
pressure.
fr01ll lIIass-loss data at 0.1-11 stili, and ..... 391S K (!!.) from extrapolation of mass-spcct'r'omctl."'ic data at low
Earlier vallJcs fer this controversial point (see
""......
::I:
rn
:::u
31:
o(")
::I:
rn
31:
o
~
r-
III
r-
rn
In
.....
~
II.)
CJ)
Sublimation Data
.::.4070 K
Co.
belo~l
were summar;l.zftd by Palmer
(~l.
Mel. tins Dah and Phase Da;ta
Controversy surrounds the solid-liquid-vapor triple point which recent studl.es place ei'ther at ..... 4000 K and '\01 a'tm (18.
carbyne torm) or at 1j,130:!:30 K and 120nO atm (2, pyrolytic: graphitel. We doubt the latter triple point because the temperature is displdced by 4.00 to 800 kelvins from the aubl:i.l1'1ation curves ('!!-ll and ref. cited therein}. The nature of the observed
"1:1
"1:1
r-
rn
31:
rn
z......
phenomenen (!!-~) has been questioned ell) as well a& the me4S'Urement: of temperature (!,!, l!, !!). Also controversial is
Whittaker's proposal (ll) that several carbyne forma are more stable than graphite abeve 2600 K. Evidence includes X-rdy data
which were interpreted C!!.) to indicate tlow forward tr:anoitioms, graphite .. carbynes, but rapid reverse 'transitions. These
'transitions might explain discr-epancies observed in various Cp curves but alternative explanlltions are possible.
We re'ta1.n
graphite aa the reference state at all temperatures; thill arbitrary choice avoids the need to switch phases at the proposed
transition point, sublimation point or m.elting point, all of which are SUbject to change.
References
See C(g).
jo)
....
CD
......
...,
II.)
lID
CD
.....
Co)
o
IJ
:r
~
CARBON, MONATOMIC (C)
:>
:I
1:1
( IDE AL
(C)
MONATOMIC
CARSON,
GAS)
GFW=12.011
...I
~
c:
:!.
.
z:
..
::I
:.:I
III
..,
:l1li
-1
i~
0
'00
200
Cpo
0 .. 000
5 .. 084
4~996
298
4 .. 981
300
4 .. 980
4 .. 915
0"
500
" .. 972
600
700
.00
900
1000
4,,97L
4 .. 910
UOO
1200
1300
1"'00
1500
4~969
1600
noo
1800
1900
2000
HOO
2200
2300
2400
2500
2600
2700
2800
2900
3000
3100
:1200
3300
3400
3500
3600
3700
3800
3900
4000
4100
42.00
it300
4400
it500
4600
4100
4800
4900
5000
5100
5200
5300
"'.0
5500
5600
5100
5800
5900
6000
4~q10
4~969
4.969
4~'970
4 .. 970
4.972
4 .. 915
S'
0 .. 000
3l .. Z~U
35.169
31 .. 160
(HFUHTE
04Zc.zOZ
38.216
37 .. 761
37 .. 191
39 .. 223
40 .. 333
31.161
H.2:40
42 .. 006
.. 2 .. 669
43 .. 255
..3enS
44 .. 252
44 eo84
45 e 082.
45.451
4Se 1'94-
4 .. 978
4 .. 983
" .. 990
4 .. 998
5.008
4b.llS
46"'''17
46 .. 70;::
5 .. 019
5.031
5.045
5 .. 061
SeOn
41.473
47.707
41.931
48 .. 146
48.353
5e09't
4B .. 552
48.745
48.'Hl
49.111
49.256
5e 112
5.130
5 .. 14c.i
5.168
5.167
5 .. 206
5 .. 224
5.243
5.Z61
5.219
5.Z96
5.313
5 .. 329
5.345
5a360
5.314
5.388
5.40l
5.H4
5.426
5 .. +37
5~448
5 .. it58
5.<\68
5~471
5 .. 486
5.49it
5.502:
58509
5."16
58523
58529
58535
585"",0
-(C'-H"_){f
46.972
41 .. 228
37 .. 956
38.324-
"""I"",'
H"-W'_
-1,.562
-O~99Z
-0.489
0 .. 000
0.009
.0 .. 507
1 .. 004
160~373
-116 .. 630
156 .. 693
152 .. 9'56
-85i~61l
111 .. 129
40.6.28
3~'986
171.933
48483
4.980
111~892
43.201
43.401
43.593
171 .. 910
171,,9(,0
U5 .. i04
-H.l 4 710
6 .. 0\72
l7l .. 63D
17l .. 546
171..458
rn .. 365
171.2'68
111 .. 330\107 .. 566
-15.207
-13 .. 82:9
-12 .. 604
-11 .. 508
-10.523
.l.O~"82
~ ..
103~807
100 .. 052
96~300
171 .. 161
171 ~061
110 .. 951
110 .. 848
170.131
92 .. 554
88 .. 813
85.077
81~345
7i~619
130
1l .ft91
110~b24
~4 .. 297
J.2~001
110.~O9
73~896
70~ 111
"."60
12.519
13 .. 033
13 .. 54<;1
170.393
66~
110~2:16
62~154
HOd51
59.048
"'"4 .. 617
44 .. 710
ItS.604
4'5.131
't5.SS5
46.096
17.212
11.743
16~2 7S
16.809
508 930
51.059
51.186
-\6.212
't6 .. 326
46.437
46.541
46.6S4
19 .. 861
20 .. it19
20.958
21 .. 499
4S~9n
14~067
14.586
15 .. 108
15 .. 631
16~ 156
l6~683
19 .. 3 "
51.551
518666
51~ 782
5l.895
52.005
47.063
it7.lbl
23~67it
528i13
52.2:20
52.324
528421
52.5.28
47 .. 257
47.351
47.it"
47.-5-36
47.625
Z4~ 161
25 .. 315
46.759
"-6.862
46~9b4
47.714
"'7~ SOl
47.887
.. 7.971
\9.054
M.oi.r.
:n,
22.0<\1
22.594
23 .. 128
Z4~
220
25~e64
26 .. 4H
26 .. 965
27~ 516
28 .. 068
28~621
29~ln
29.728
1961; Mltr.
:n.
1700038
169.916
1690795
169.611
1690547
463
55 ~34 7
51~M9
47~955
44 .. 264
40~518
-9 .. 632
-8 .. 823
-a.Ooh
-1 .. 41)7
-6e 785
-6elll
-5ebSO
-Sela8
-4 e 729
-4eJ02
-3.902
-3.521
-3.116
-2.845
-2.534
169 .. ~22
169.296
1,.690170
169.041
168.912
36.895
-Z.Z40
3.3 .. 215
29 .. 540
25.866
22 .. 197
-le96l
-1.6'i9
-10449
-1a213
1680781
163 .. 650
1t:'8 .. 511
l680382
168.2:47
180530
14 .. 868
H0208
1 0551
3.898
-0.988
-0.714
-0.510
-0.375
-0 .. 189
168 0 110
16L91l
167.831
l61 .. 690
167.5<\7
0 .. 247
-3 .. 401
-7.1).46
-10 .. 608S
-14 .. 326
-0.012
0 .. 158
0.321
O.H7
0.6-26
167 .. 402
ibl .. Z56
167 .. 108
166 .. 958
166&807
-11 .. 963
-21 .. 596
-25 .. 226
-28 .. 854
0.710
0.908
1.040
1~ 166
-32.479
1~~1
166 .. 654
166 .. 499
166 ...H3
166 .1.8..
166.023
1978
21548. Ql
64086.92
33735,20
64090.95
64089.85
H!!d1: of For;nation
(~) for graphite.
12Z~661
10 .. 998
60393.14
519Bl.82
kcalimol; this yields the - adopted l:.HfO when combined wi.th I1Hf'O(CO) =- -27.20HO.OIJ1 und
118~88l
778
43.40
10192.63
~i
According to Krupenie
171 .. 107
8.910
9.412
'-'.916
60352.63
-29.291
111~117
7.968
8 .. 469
60333.43
16.40
130 .. 236
126~44 7
-33 .. 461
111.839
1~46'9
-1
i~
-H .. 3~2
-45 .. 397
-18 .. 687
5~417
6 .. 910
Iii
0.00
149 .. 190
145 .. 407
141 .. 616
137 .. 821
134 .. 028
5 .. ~n5
'U .. '9S7
43~
0.11 kcalimol
-66 .. 856
-25 .. 815
-,i!3 .. 029
-20 .. 621
-l8 .. 558
50.238
50.383
50.525
50a663
50 .. 198
528621
528125
50288Z1
52.916
538009
160 .. 441
111 .. 29'5
111 .. 549
40~q48
~4 .. 918
45.063
4'; .. 203
45 .. 340
45 .. 414
51..310
171 .. 290
INFINUe
-365.69)
-119 .. 157
-111 .. 605
171~aI;.9
42.010
42.316
42. .. 552
't2.778
42.994
.... Kp
169 .. 979
167 ...330'
163 .. 953
111 .. 923
111 .. 960
41.251
"1.538
" 1~810
AGr-
169 .. 919
1.1'O.53S
170 .. 960
1.501
)9.930
40.289
49.456
"'9.621
"'9.781
49.938
50.090
5l.41Z
&Hr-
1 .. 999
2 .... 95
2 .. 992.
3.489
38.737
39.151
39.550
Electronic Levels and QuantUJ1i Weights
----clbbs/mo'---T. K
169.919!: 0.11 kcal/mol
lIHf298.15 :: In.29
5298.15 :.: 37.760
...D
:I
nHfO
Ground State Configurat:ion 3 PO

:!. 0.005 cal/(mol K)
:r
GFW::: 12.011
(IDEAL GAS)
b.Hf
= 111.29.7.:0.11 kcal/mol is the value selected by CODATA (.!:.) based on DeCCO) :: 8959S!:30 cm- 1 C256.15S~O.086 kcalimol)
298
from Douglds and Mqlller (2).
The conversion factor used by CODATA (U corresponds to 'the negligibly different value of 256.153
adopUd
higher by 8.74%.
std"tC5
liS
<!, _~) .
assumed in the
They obrained absolute pressures from calibrations using gold dnG cobalt; pressures from t:he latter were
OUT' third-law analyses yield uHs 2ge ::: 171.22~0,61 and 170.78tO.6l kCdlimol from gold and cobalt, respectively.
Second-law values are lIHs
cal/Cmol K).
29S
= 172.5:>3,3 kcal/mol and aSs{2nd law) - lISs(3rd law) =
The data consisted of 14 points in the r<'!lnge 2509-2753 K.
0.5~1.2 (gold) and J.7'!1.2 (cobal't)
None of the other s1:udies of C(g) over pu.re graphitt'!
included calibrations for conversion of ion int:ensities to absolute pressures.
:::t:

The atomic energy levEth; dre frol!'. Moor (~).
S298 and O'OH
) are the sar:te as the values selecte.d by CODATA (!).
298
Observed and predicted levels above 5lfD91 cm- 1 are omitted since they do not chdoge rhe rhe!1nodynamic functions at 6000 K.
14000 K the BETHE-flLL cut-off method would yield a Gibhs-energy function .... 0.1 cal/Cmol K}
l>
en
m
m
At
larger thdn either the present cut-
off me'thod or the TEMPER method (2.).
-I
l>
References I'or C(g)

1.
2.
3.
1,.
5.
6.
7.
ICSU-CODATA Task Group on KtlY ValUes for Thermodynamicr;, J. Chem. l'hermodyn. 3, I (1971).
A. r:. Douglas and C. K. M611er, Can. J. Phys. 33,125 (1955).
JANAF Thermochemical Tables:
C(r'f. st.), 3-31-78,; O(g), 3-31-17.
P. H. Krupenie, U.S. Nat. Bur. Stand., NSRDS-NBS 5, 1966.
F. 11. Wuchi and D. E. Gilmartin, High Temp. Sci. 4,1123 (1912).
C. r. Moore, U.S. Nd't. Bu!'. Stand., NSRDS-NBS 3, S"ection 3, 1970.
,f, R. Downey, The Dow Chemical Co., Repc. AfOSR-TR-7B-09SQ, Centract 1\0. Ft,I1620_75_C_OOIIB, 11ar. 9, 1978.
References for C(I't!i. st., gr'.aphite. spectroscopic grade Acheson}

1.
2.
3.
4.
5.
6.
7.
8.
9.
10.
E.
12.
U.
-36 .. 101
-39 .. 720
-43 .. 335
1~409
1~6H
~6s9"'9
1.139
1.842
lB.
-50.561
-= 58.98210.02'< kCel/mol
ground
it is mos't Likely that the d;:omic dissociation products are in
The enthalpy of sublimation, lIH s o :: l:.Hfo, is confirmed by Knudsen-effusion r:tass-spect:oor:tetric data of Wachi <:lnd GilmaT'tin
14.
15.
16.
17.
lc523
(~)
DO (CO)
19.
20.
21.
23.
24.
ICSU-CODATA Task Group on Key Values for Thermodynamics, J. Chern. The:r111odyn. 3, 1 (1971).
S'O and H"-H'O de 298 15 K.
S. K. Das and E. E. Hucke, Carbon 13, 33 (975).
Stability of "glassy" carbon.
W. DeSorbo and W. W. Tyler, J. CheiTI':"" Phys. 21,1560 (19S3); W. DeSorbo, J. Amer. Chern. Soc. 77,4713 (1955).
Cp (13-301 K) of CS-gradc Acheson graphite and of natural graphite from Ceylon.
R. A. McDonald, J. Chern. Eng. Data 10, 2 .. 3 (1965); 11 (341-1723 )0 of SPK-grade
H (1191_2S76 K) of CCH-grade
E. D. West and S. Ishihara, "Third. Symp. Thermophys. Properties," ASM, 1965,
graphite.
A. Cezairliyan and f. Righini, Rev. InL Hautes Temp. Ref,'act. 12, 121< (1975).
A. Cezairliyan and J, L. McClure, U.S. Nat. Bur'. Stand., personar com.:r:nmicat"ion,
Properties," ASHE, 1977, p. 112.
Cp OSOO-38DO K) of POCO graphice.
A. 1. Lutkov, V. 1. Volga. and B. K. Dymov, Carbon 8, 753 (1970).
Cp of various graphites.
Y. Takahashi and E. P. Wes'trum, Jr., J. Chem. Thermodyn. 2, 847 (1970).
Comparison of Cpo
. ._
,
Y. S. Touloukian and E. H. Buyco, "Thermophysical PropertIes of Ma1:ter," Vol. S, IFIIPlenu..:T1, NeW' york, 1.910, pp. 9-J..4.
Review of Cpo
A. T. D. Butland and R. J. Maddison, J. Nucl. Ma'ter. 1.,.9,45 (1973).
Review
Cpo
595 (1950).
N. S. Rasor and J. D. McClelland, J. Phys. Chern. Soli08 l5, 17 (1960); Rev.
Cp ('\.11<00-J900 K) of four types of graphite.
A. E. Sheind1in, 1. S. Belev.i.ch and 1. G. Kozhevniko ..... High Temperatu!'e 10, 891 (972).
H (various ranges up "to 3623 iO
of 8 ordnds of graphite.
Ya. A. Kraf1:makher and V, O. Shest-opal, Zh. Prikl. Mekhan. i Tekhn. Hz., 170 (1965).
Cp 0150-2850 K).
L. M. Buchnev et aI., High TempE:.rature 11, 1072 (1973).
H (500-3257 K).
J. YokoYaJT.a et al., Tansc. No. 65, 41< (IT71).
Cp (298-970 K) of artificia.l and nat:l.:ral
Cp (350-9~O lO
1978.
R. E. Taylor and H, G!'oot, Purdue Uni v., Rept. AFOSR- TR- 7 8-137 5, Contract No. AfOSR-77-~
of POCO gr-aphi te.
A. G. Whi1:taker, Science 200, III (1978); Aerospace Cor-p., ReDt. SAMSO_TR_78_121, Cont"r.3ct No. F04701-77-C-007B, ;'1.J~1
1918; Ext. Abstr. Progra..n-:-Bienn. Conf. Carbon 13, 413 (1977).
Transition "to carbyne <l.nd triple point.
J. Abra.harr,son, Carbon 12, 111 (l97~); 16, 341 (1918). Sublima.tion temperature from analysis of arc data.
J. H. Lundell and R. R:-Dickey, Prog. As1:rOnaut. AeI'onaut. 56, 405 (1977).
Sublimation temperature from mass-loss data.
H. R. Leider, O. H, Krikorian and D. A. Young, Carbon 11, 5IT (1973). Sublimation temperature and 1 m :
H. B. Pdlmer ilnd M. Shelef, Chern. PClYS. Carbon 4, B5 <I968); Carbon 8, 21,3 (1970).
VapQrization rev~ew.
N. A. Gokcen at: a1., High Temp, sci. !, 81 (1976);
Triple point of pyrolytic carbon.
D. M. Haaland, Carbon ~, 357 (l976).
Triple point and plwne effects.
(IDEAL GAS)
CARBON, MONATOMIC UNIPOSITIVE ION (C")
CARBON,
(IDEAL
MONATOMIC
UNIPOSITIVE
GFW~12.010451
GAS)
-------p~~------~
T, K
Cp"
S"
-(G"-II"...)/I'
0
100
200
0.000
432 .. 461
300
400
.00
5 .. 012
1' .. 992
1t .. 'U!]
36 .. 970
38 .. 409
:H... 93'1
37.135
0 .. 009
0.509
l.OOS
432 .. 481
4)1 .. 234
1.50b
2.00'0
2.'501
2.999
3.496
1100
lZOO
noo
1400
1500
1600
1700
1800
1900
2000
2100
CD
:II
....
CD
<
~
....
:A
Z
39 .. '522
31 .. 506
4.(119
4 .. 916
4 .. 914
it .. 973
4 .. 912
"0 .. tt30
41 .. 197
41.861
4Z .. lt41
42.971
37.920
4.'971
4 .. 971
4.970
4.970
Ih'970
"3.445
43.877
4".215
644
44 .. 986
4 .. 969
4 .. 969
..... 969
4 .. 969
.~ 969
38.334
38.135
39 .. US
39 .. 475
-308119
420 .. )00
-]06 .. 18"
-221 .. 357
433 .. 913
'tl6 .. 1241
41l.767
414 .. 531
4)5 .. 101
435 .. 6]6
H6 .. 1,*3
4\.36 .. 631
't07 .. l80
~2 .. 691
398 .. 025
393 .. 292
]8S .. 505
-148 .. ]SO
-119 .. '981
-125 .. 124-108 .. 134

-95 .. Sal
-84 .. 907
",,0.136
4.490
"4 .
40.439
40~ 126
40 .. 999
".IiIal
5.484
5.981
431.101
431 .. 556
439.000
-H8.435
439 .. 861
383..670
)18.792
1H .. 877
368 .. 928
161 .. 948
"5 .. 301
45 .. 606
4S .. 892
46 .. 161
46 .. 416
41.258
'U .. 505
41 .. 1<\1
'U .. 967
",,2.183
6~ 418
6 .. 975
7 .. 412
1.'il69
8.466
09 .. 28!
4)9 .. 692
440 .. 099
4,40 .. 501
4,40 .. 896
358 .. 941
353 .. 906
348 .. 8"8
3-43 .. 769
H8 .. 667
-49 .. 0Z8
-45 .. 497
-42 .. 35S
-39 .. 542
-37 .. 007
4-6.658
46.890
41 .. 110
41 .. ]2Z
+7.525
42.390
"t2.590
42 .. 78.2
42.966
ItJ.H5
8.'963
9.460
44-1 .. 288
441.615
... 42.059
"2.438
442 .. 815
333 .. 546
328.405
323 .. 249
3l8 .. 0n
312 .. 866
-3 .... 112
-32 .. 624
-10 .. 115
-28 .. 9M
-27.352
1t3~ 317
43 .. olit83
43 .. 645
39 .. 815
3 .. ~3
-JthU7
-6c .. 9ii7
-b2e8S'"
-57~S91
-53 .. 1,)26
47.720
2900
]000
U .. '31
43 .. 952
.nOD
3200
3)00
)400
3500
4.968
4 .. 968
4.968
4.968
4.968
48.594
48 .. 151
48 .. 904
413 .. 052
49 .. 197
44 .. 100
4 .... 242
4"' .. J81
44.517
44.6U
13.931
14 .. 428
14 .. 925
]61)0
4 .. 968
4 .. 968
4 .. 968
4 .. 968
4.968
49.336
49 .. 473
49 .. 605
4"'.171
" .. 902
45 .. 024
45 .. 10\3
45 .. 259
lib .. 41'S
16.912
45 .. 373
45 .. oWl4
45a'93
.5 .. 6.99
450 .. 804
18.900
19 .. 39b
19.6'93
ZO .. 19G
20.881
21.3"
21 .. 881
2l .. H8
450eOO2
4SG .. 1U
nO .. 623
19S e nS
190 .. 418
50 .. 8'8
50 .. '169
45.906
46 .. 006
46 .. 104
46.200
46. 290ft
22 .. 875
23 .. 372
450 .. 930
184..994
4Si .. llS
179 .. 5"
-9 .. 561
-9 .. 106
-8 .. 610
-8 .. 251
-1 .. 849
51 .. 067
51 .. 164
" .. 387
46 .. 0\78
23 ... 1169
2+ .. 366
20\ .. 11163
25 .. 361
25 .. 115.
4!5i .. 5]6o
4'51 .. 336
452 .. U3
114.121
-7."2
163 .. 685
163 .. 237
-1 .. 090
-6 .. 1'31
4SZ .. 1t21
151 .. 783
-6 .. 3,6
452 .. 120
152 .. 320\
-6 .. 0S]
0\5) .. 009
146 .. 859
14>1 .. 390
135 .. 917
49 .. 7H
4-9 .. 8600
4100
0\200
BOO
4.968
4.969
4.969
4 .. 969
0\9 .. 983
50 .. 102
"'0 .. 219
50 ...H3
4500
4 .. 9609
50 .. "45
44.0
4 .. 969
0\ .. 969
'\0 .. 970
4 .. 91'0
+ .. 911
'5l00
. . 00
54
5500
SEtOO
5100
5S00
5900
6000
50 .. 554
50 .. 661
SO .. 7f)6
+.97.1.
'0 .. 912
"' .. 973
4 .. 914
4 .. 975
51. .. '"3
It .. 976
,,,,'71
51 .. 620
... 919
+.980
' .. "82
51 .. 258
51 .. 351
51 .. 532
51 .. 707
51.792
51an6
43~801
1;6 .. 561
46 ... 655
" .. 7U
1,6 .. 826
1,6 .. 909
46 .. 991
41 .. 072
41.1'1
43053,6
9~956
10.453
10.950
11."'''1
11~941t
125441
l2 .. 938
13.434
lS~"'2Z
15~919
11~40'
11 .. 906
UI .. 403
"3 .. 181
4H.5SS
441>3.920
'44.283
"''''4.642
30 1 .. 6lU
302 .. 461
297 .. 229
291..984
286.726
-25.81.03
-2';.482
-23 .. 199
0\0\4.999
4H .. 3S1
"5.102
" 6 .. 048
40\6.393
281 .. 4S1
21fh115
210 .. 88)
265 .. 580
260 .. 21.8
-19 .. 642
-18 .. 862
-11.940
-11.011
-16 .. 252
446 .. 1)5
447 .. 073
4..\7 .. 410
447 .. 743
448 .. 0n
254 .. 9oiI5
2 .. 9 .. 612
244 .. 211
23& .. 921
-lS .. 471
-14 .. 740\
-14.049
233e563
-12'.161
4"8 .. 401
448 .. 126
449 .. 00\9
... oft9~369
2:28 .. 196
2.22 ... 821
217 .. 08
212 .. M9
206 .. 652
-12.164
-11 .. 594
-11 .. 051
4"'9~687
.26.356
26 .. l1li53
2.1 .. :551
4U .. 297
21 .. 849
28 .. 347
"") .. 166
45-1> .. U6
45l~583
201 ..
n.
UO .. U7
12-1>""2
Co.
Hedt of Formation
t.HfO is obtained from 6Hf (C. g} := l69.979.tO,1l kcal/mol (~. ~) using the spectroscopic value of IP(C, g) :: 90820.42~O.1
O
cm- 1 (259.66f)6t.O.0003 kcal/mol) from Moore (3).
Rosenstock et a1. (4) s~l'ize other dilta for the ionization potential.
:z:
l1HT'29S(C ... C
'TI
0004
llHf29B(~+'
t
g) is obtained from lilifO(C. ~) by using !P(C) with JANAF q) enthlllpies (H O-H 298 ) for C(g), C+(g) and e-(g).
e-) differs from a room-temper<iture threshold energy due to inclusion of these enthalpies and to 'thresho1d
effects discussed by Rosenstock: et a.1.
41.901
48.088
48.262
5100
43025.3
420.375
.. '968
4 .. %8
4.'968
4.968
5000
&i
63.42
43003.3
,,'00
C+
[1032.467] kc:al/mol
0.005 cd/ernol K)
LooK.
~~'96'9
4700
4800
.t
0.00
dC"
2100
2800
"'0.
36.939
:=
-1
f.i~
2600
3900
8298.15
Electronic Levels and. Quantu.m weights
2200
2:300
2400
2500
~OOO
0.11 kcal/mol
Ground S'ta'te Configura'tion 2P1!2
c+
(C+)
"'.96>9
4.969
4 .. 969
4 .. 969
4 .. 969
:nOO
3800
n
:7
.. 29$648
36.939
lOOO
,.
-1 .. 589
36 .. 'H9
.0.
'<
"",.
SeOl)
bOO
'U
:7
--
,..
7.0
800
Co.
H"-II"_
ION
Grw:: 12,010451
(~).
t1Hf 29B should be changed by -1.481 kcal/mol if it is to be used in the ion
:B>
:B>
convention which excludes the enthalpy of the electron.
:J:
Heat Capacity and EntroEY

Electronic energy levels are taken from Hoore
::D
iii:
(~),
Observed (2) and predicted
(~)
rn
o(")
levels above 43054 em-I 8.r-c omitted
since their effect on the Gihbs-energy function is detectable only above 20000 K.
References
1.
JAMAr Th(!rI:1.och(lnUcal Tables:
2.
:J:
rn
iii:
(;
:B>
C(g). 3-31-78; e-(g). 3-31-77.
!CSU-CODATA Task Group on Key Vdues for Thermodynamics. J. Chem. Thermodyn. ~. 1 (1971).
C. E. Hoore, U.S. Nat. Bur. Stand . NSRDS-NBS 3, Section 3, 1970.
,.
H. H. Rosenstock et aL, J. Phys, Chem., Ref. Data .. SuppL 1.1-28 and I-83 (1977).
5.
J. R. Downey. The Dow Chemical Company, Rept, AFOSR-TR-78-Q960, Contract No. F44620-75-C-D04B, Hal'. 9, 1978.
r-
i!m
-22.004
-2!.l.8&8
rrn
!D
.....
CO
CO
N
en
-13 .. 389
c:
""rrn
-10 .. 5)2
-10 .. 036
iii:
rn
:z:
0004
-5 .. 711
-5,,"'21
-5 .. 121
....... l2
-4 .. 551
Mu. 31, 1978
c+
,So
....
......
Co)
.....
II
""
f-
...,
'a
::r
"n
CARBON, MONATOMIC UNINEGATIV ION (Cl
::r
(IDEAL GAS)
GFW
12.011549
III
CARBON,
:xl
( IDE A L
III
MONATOMIC
UNI'NEGAiIVE
ION
Ground Stat:e Configllrdtion 45 /

3 2
S298,]5 :: 36,155 1 0.005 cal/(mo1 K)
C-
( C- )
h.HfO .:: 140.856
Electronic Levels and Quantum Weights
T, K
------glbbs/mol
Cpo
S
-(G"-H"_)rr
4.968
36~
4 .. 968
36~
600
700
I;
ODD
4.9&d
... 968
4 .. 969
.....
-1.481
aO.85t>
CI)
900
CID
LOOO
!LOO
1200
ISOO
1600
trOO
1800
1900
2000
4.968
4.968
.<lbS
.... 968
L 55
36 .. l55
..1.000
140.60'5
131.1Z1
-9b~553
.lb. t 55
lb .. 350
30.7la
O~OOq
lloOc601
0.506
1.003
140.357
131 .. 606
128.723
125.8'50
-95&918
-10.330
39.630
IoJ.396
41.059
4i.MIt
4Z .. lbS
31.130
37.54'"
37 .. 942
38.322
1.'500
1.9'H,
119.663
-44.8l9
2.4':;)
136.180
-24.579
38 .. 681
4.970
1404040
.2.990
l38.293
123.046
120.310
111.631
115.022
).4tH
l3T. r8b
112.464
139.239
42.641
43.014
43.HZ
39. 020
:;.984
39 .. 340
lf64!il
39 .. &42
4.987
'i.001
4J.a41
39 .. 92<)
4.978
5elf.n
44.186
40 .. 202
~.976
13~90S2
5.021
.r.4.5u9
44.814
45.104
45.379
45 .. 643
40 .. 461
6.10.77
6.980
IH.482
133 .. 907
iH.330
1329151
"t.'H)
4~
nil
5.047
5.080
5.121
5.168
itO .. 703
40.944
41 ~ 1 70
41. ]88
1.481
7.997
a.5ll
lH.262
Db.125
175
U6~
13') .. 616
-'55.008
-31 .. %2
109.957
107 ~49q
105.085
l02~ 114
100 ~ 383
-Zl.8Itb
-19.578
-11.666
-lo.Olit
9a~091
-13.396
qS~834
-1.2.320
-11.366
-10.';116
-9.154
93.t:oL 1
91.421
132.170
8'il.2bO
9.55b
HhOSf:!
10.62b
11.112
131.591
131.014
130.439
tZ9.865
1Z9.291
81.128
85.026
2500
5.10-96-
.2600
2700
ZROO
2900
5.574
'5.653
~1.a't6
42~
537
l i . ?Z5
128~
731
476258
42.707
41 .. 46~
7.ft.S76
42 .. 874
'5 ~ 814
5.89J
4.3.030
('.3 .. 193
7Z.9lZ
70.968
-5.6"l
47 .. bb8
47.86h
12'8.172
In.bl6
121.065
126.519
-b.06~
5~lB
12.267
12.856
13.4H
14.Dl9
69.04)
-5.030
12r.-.9!0
3100
)200
3300
3400
3500
45.891
46. t41
46.3 T7
46.606
46.829
'596
9.031
41.197
41 .. 991
42 .. l79
42.360
41
5.911
48.0td
43 .. 347
b.047
4802'52
4).497
b.120
6.l90
6. 2~o
48 39
43 .. 64fo.
48.623
4d.SD3
43.788
43 .. 929
14.61Z
15.213
H o 8Z1
Ib.'t37
HoO'S9
48~9BO
44.067
17.&B8
125.918
125.442
l24.382
123.858
80.815
-9 .. 067
-S.44b
-7.BrU
-7.1Ot>
7a~
867
-6.S'il4
76 .. 860
-6 .. 461
82.<;146
-').348
bLUt.
-4.133
b5 .. 241
1.>3.314
bl.Sl1
59.b75
-4.4St:.
-4.191
-3.9')4
b.ll9
6.371
6 .... 80
4'9.154
4q~ 325
49 .... 92
44 .. 202
44 .. 334
44 .. 464
18.)23
18~ 963
3900
4000
6~52S
4'il.e.')1
44.592
20.2''59
1235338
l22.au
122 .. 308
121.196
121.286
4100
4200
4300
6.565
6.60.2
44 .. 718
2Q.<;Illt
120 .. 718
48.'9210-
-2~6Ge
44~641
21,,572
120~272
41.119
-2.455
44.9&2
45 .. 082
45 .. 19q
1].56-1>
119.166
119.259
118.154
-2.:UO
6.661
6.66'5
22.('34
22,,898
45.4410-
4400
.. 500
49.819
49.'H7
5J.lH
')0.286
50.431)
43.,121
42.010
-2.17Z
-2 .. 040
4600
.. 800
b.705
b. III
6.133
5JOQ
6.743
6.749
-1.915
-l" 796
-l"b8Z
...,0
6 .... 30
6~633
5J.S83
50.127
50.8b'9
5l.1Q8
51.144
45", :Bolo
4~ .. 428
45 .. '540
45.650
45 .. 759
19".';.09
24.2).5
907
35~27~
-1,,~71
33.619
-1.469
27.603
lthUe
28 ~ ~:l';;4
11S.698
US.lal
1H .. l4Z
lU.617
3i .972
30.336
28 .. 709
27 ~Oql
25 .. 484
-1"j10
-1,,215
-l~ 18'>
-1"O-J6
-1 ~ 01 3
23.881
Zlsl99
20.721
19.151
ll.589
-0,,1'81
-0.11.19
-OeMl
51~b6.4
2Q .. bl9
b.742
51.7sa
4b w 111
46 ~ 276
5600
5100
b~7H
5l .. 909
46 .. 377
30~"'11
6.124
52.028
52. t45
52.260
52.312
46.415
4&.572
31
6.112
6.&99
&.. 685
311
113.091
112.560
112.025
46. bbB
46 .. 162
J.Z.9~2
111.4S7
33.&6l
110.94'"
lO.303
~650
32~
114~bM
bedm of
c-
ions.
Hotop and Lineberger (3) reviewed earJier datd and selected
6Hf 29S (C-) is obtained from oHfO(C) by using

lIH:'298 CC -
!:Ace) with JANAf
(~) enthillpies (H -Hi9a> for C-(g), C(g) ilnd e-CgJ.
C "" e-) cliffe:--s from u I'Oom-temperature thre~;hold energy due to
Lhclusion of these enthalpies and to 'threshold
effects discussed by Rosenst:ock et al. (::.).

{\Hf'29B should be changed by +1.461 kcal/mol if it is to be used in the ion convenc:ion which excludes the enth,11py of 'the elec'tI'on.
Electronic energy levels are from c:he laser photodetachment study of feldmunn (2).
a binding energy of O.033:!.O.OOl cV <266!8 em-I) relative to ground st:l:e C(3 PO l.
difference in binding nergy betw(;en
ilnd excited states.
Spin-oI'bit
but has been estimated (~) to be 3
He found That. the C-(2 D)
Th;
er:ergy of 9920
has
is the
s'tate was no't resolved
We neglect this spli't'l:ing because its effect: is noeg!igiblc.
<2.)
C-(2 D) binding energies
obtained by other' methods (3, b) are in sa'tisfaetory agreement.

Note that \;Ie include
'the
:xcited state. even though its binding en(!rgy is only 266 em-l.
Gibbs-energy function would c,h<mge by -0.001
If this state we:'e omitted, the
0700 K), -0.042 DODD K) and -0.1<14 (500D :0.
1.
JANAf' TheI"tr,Qchemical Tables:
2.
D.
Feldmann, Chem. Fhys.
w.
C(gJ, 3-31-78; e-{gJ, 3_31_77.
,..
Lett. ~, 338 (1977).
-I
C. Lineberger, J. Phys. Chern. Ref. Data ~, 539 (1975)
3.
H. Hoto? and
4.
E. M, Rosenstock et al., J. ?hys. Chern. Rcf. Data ~, Suppl.
5,
V. A. Opll.rin et a1., Sov.
,..oen::x::
R~ferenc:",s
I, I-28 (1977).
Phys.-JETP ~, 989 C .. 974).
-2~169
40.310
45" 966
6000
50~683
38.622
31'> .. 943
51.218
H.409
5L.53S
')BOQ
590Q
-l.tt9
-2.'lI'19
240
U8.,241
6.753
0.1'53
6.752
6.746
46~07'S
-3~310
~4 ..
52~454
curing inter-action of a 'tunable laser with
EA:: 1.258!0.005 c'i.

This value was calculated using f.ACe) - ;"(0) :: _0,194 eV from :npublished data of Bennett and Hall
meilsu!"ed by laser- photodetachment elec1Ton spectroscopy.
-3.5Jl
'56.037
Hl .. 741
U 7~232
116.722
l1&.Z II
14~
25.579
26.253
2&.n8
5100
5200
5300
5400
5500
45.911
57.849
MHO is calculated from t.HfO(C, g) :: 169.979-1:0.11 kcal/mol (.;) using the electron affinity EA(C) :: 1,2629.!.O.OOQ3 e,V
1
or 29.123~O.007 :kcal/moU.
Feldmann (2) de'termin~d 't'his EA from the pho'todetachrnent 'threshold observed
-].7U.
3600
)700
3800
4100
ID
00185.9:2.4 cm-
-11t.626
2200
13110
2400
)aOO
9920
-~2.Ub
-21.911
5 .. 22}
5 .. Z84
5.350
5.421
lIDO
&j
Log Kp
186
31 .. 61'5
38.124
II.)
1300
1400
E.i..!.....l!:l- ...
6Go-
Heat of formation
'00
.00
5JO
H"-Wn.
teal/mol
611.-
100
200
'9'
....
C-
l\Hf298.15 :: [140,505) kcal/mol
<
!i!-
0.12 "cal/mol
GFW12,OllSQ9
GAS)
:""
j:
-O~9)2
-O~855
Sept. 30, 1965; Mar, 31, 1918
c-
TRIFLUOROMETHYLSUlFUR
(IDEAL
G. s J
PENTAF LUOR I DE
0
100
lOO
,.a
-;'-11'_)"
H"'-Ir..
"""'&HI"
Cp'
S'
0 .. 000
13 .. 328
0.000
b6 .. 434
7'11 .. 112
90.62'9
INFll'tnE
113.'97D
93."'11
90.629
-,. 756
-4.15"
-2 .. 860
0.000
-406.4013
-408.1S6
24.~9Z
33.215
627(1)
-409.1'33
-387~8"
423.111
7550)
319(1)
425(2)
--\10.)85
-316.940
276.300
692(1)
501(1)
290(2)
27 ... '"-6
199.66'
154.U4
612(1)
1256(2)
noO}
325(1)
903(2)
0.062
-,ua .. )"]
-316 .. 73)
J.726
-'1l.14~
-l65 .. "",.,
1 .. 888
-411 .. 4'9
-353.984
600
100
800
900
1000
1t6 .. 218
48.100
49.440
50 .. 420
51.155
118 .. 7'93
124.001
132.582
138.4b5
143.817
9a.155
101.633
1(5.101
HI8.4tS7
111.7S6
12.383
-411 .. 517
-'011.412
-\14 .. 198
-423.613
-)42.",80
124.141
-330.. 981
-320 .. 104
-307 .. 799
103 .. 3]5
-lt2J.OOlt
-29~.965
6 .... 464
1100
1Z00
HOO
1400
1500
51 .. 717
52.1!:!6
5.l.506
52~ 181
5J.011
148.720
lS3.HO
11".897
117.906
120.787
123.546126.188
37.. 205
42 .... 00
47 c b14
5z.a<lllj
58 G189
-"22 .. :U4
-421.132
-421 .. 083
-420.435
-"19 .. 787
-282 .. L91
-1&'9 .. 475
2Sc.8U
-244 .. 201
-231 .. 617
56..065
Q71
'U .. .I.13I
l8.Ul
35 .. 149
1600
1700
1800
190,)
,000
!D.208
~J~ 3b7
63.. 3001
68c830
-+.1.'.. 13'
i.H.~8'9
-219.114
-206.630
-111",*189
-181 .. 776
-1&9.40S
29.. 929
53.t:.!6
53.114
12a..,120
Ul .. l51
133 .. 466US.. 731
137 .. 89 ...
d.OO
2200
53. T99
53.873
51.938
53.995
5it.O"5
Ul.965
le5.469
1s7.865
190 .. 102
:39.. 918
lltl .. 9S'J
143 .. 932
l4'5 .. 8U
P.,z.3b 1
litl~b29
S't .. O'iO
54.130
l'~'t ..
54 .. 1.98
54.221
't88
i (j;fh 530
l'Hs.499
200 .. 't01.
20l.238
14'1 .. 3111
151 .. 099
15.2~ 7'57
154 .. 167
1S5~933
54 .. 2'54
54.278
Sit. 300
54 .. 320
5 .... 338
Z04 .. 0iT
205.140
2:07.410
.20fl .. OH
" 10.601
151 .. 455
54 .. 3~'5
54.370
54.385
54 .. 398
5/0..410
212.135
213.621
215.011
21/) ... 490
217 .. a61
1b4 .. 500
54~422
54.442
54 .. 4'H
5'1-.460
219 .. 211
220 .. nJ
22t-SOlo
22 ~.O~5
2~ .... 279
L70 .. 750
::r
4100
... .200
4300
4400
4500
(')
'+bOO
54 .. 468
54 .. 475
54.4S)
')4 .. 489
54 .. 4Q!I
2300
NOO
2~OO
261,)0
2700
21:100
2;100
3000
3100
3200
j.jQO
HOD
HOO
3600
3700
jaoe
e..
'V
::r
CD
j:I
:D
...
3900
4000
it
700
.. aOD
4900
5000
CD
5100
5200
a
til
:>300
5"'00
5>00
5&00
5700
5900
600u
<
:"
Z
~"OO
53.501
180.342
-..,18.493
74~113
-'10.1.7.858
79.. 529
84c8<;16
-417 .. Z2l
-41.6 .. 598
Zt.5604
23 .. 577
20.909
UI.. 5H
t6.34'
14.. 31'
12 .. 586
10..9-\5
-412 .. 989
-412..415
e.048
138~911
-411 .. Z92
-410 .. 74e
-95 .. 145
-1J3.553
-11 $3SS
-59 .. 2:34
-'H. 107
144 .. 341
1't9.768
15'5.1Ql
160.. 628
l6b.060
-410 .. 20Z
-409 .. 610
-409 ... 145
-403.. 629
-itOB .. 125
-34 .. 990
-22 .. SQa
-10&817
l .. 245
13.2:91
0 .. 116
-0..080
-0,,830
111.495
176.931
182.369
18 7 .. 808
!'H .. 249
-407 .. 625
-407 .. 136
25.325
-1.5:n
37.1440
-2 .. 206
-406~653
4:09.352
61.346
73.327
-2 .. 838
-405 .. 262
-lt04.811
8~.l99
-~
11-r..,187
115 .. 286
198.690
204.133
209.511
215.021
220.461
22"5 .. 470
224 .. 6048
227.7<;1,
lZa .. 918
Z30 .. 019
11& .. 365
l71.4Zl
178 .... '59
119.478
180 .. 478
225.913
231.361
236.808
242 .. 251
247.706
-403.128
54. SOl
S4 .. "50T
54 c 51Z
5~. 511
H.522
231.096
23<~ 157
l3J.195
23'0 8 214
2.)5 8 214
181.460
teZ.424
183dB
IS4.. 30~
185 .. 221.
2'H.L56
158.bOl
26lte057
269.. 509
274.09tl.
-401.226
-400.818
54 .. 526
54.530
~4. 534
lB() .. ll3
.23013.110
28o..4l3
Z85 .. 866
291 .. H9
296.,773
30ZGZZ7
~'i.1bb
!J,'t e 't3Z
~4.53S
54.542
15a~9J7
l60~3a1
161 .. 788
16.3~ 1b1
165~80a
167.Q85
168 ...3310
16'9.555
101 .. 0't6
106 .. 443
111 ~e45
117.252
lZ2~663
128.017
13J .. 4ge
-t,1l~8'H
180
-40'j." 117
-406~
Bond Angles:
-404 .. 379
-403 .. 953
-403 .. 536
9.ft38
6.1.3
5 .. 51Z
"."64
3.1,32
1 .. ~67
&.564
-3 .. U8
-",.. 006
91.258
109 .. 207
t21 .. 1-45
133.01)
.541
-5.. 01111
-'5 .. 5'0
-6 .. 017
-6.. \61
00 ]
Z.H'8L97
2J7.1&2
l3"1 .. 042
23/j.9S9
181.010
111.883
188 .. 742
i 69~5a8
144.. 994
156.908
168 .. 807
180 .. 701t
19l~5aq
-6 .. 889
-1.296
-1 .. 686
-8 .. 060
-a .. 4U
c:..
a (Over4 11) :: 12
S-F:: [l.56) A
p'-s-r*::: 90
r**-s-c
[90"]
~ul!lt"ot'i~l
..
C-S::: 1.92 A
-I
180"
::t
112
IAIBle = [2.5591 x 10J g3 emS

2
39
Ired::: [9 9216 x 10- ] g cm
Product of Moments of lnertia:

Redu.ced Moment of lncrtia:
."
.. * - ,sxial)
::D
!!I:
Heat of Formation
We adopt D (CF -SF } ::: eo no kca1/l!lol from which 6Hf o is ca1cu1~ted to be _:o06.4t15 kcal/mol a"t 0 K by combining
3
S
DO with llHf'QCCFJ,g) :: -111.7!:1.0 k.cal/mo1 and t.Hf (SF 5 ,g) ::: -214.7.!3.6 kca:"/mol (;l. We estimate that "'the DO(C-S) in C!3SFS
lies between the C-C bond ene'r'gy in
of the C-C. 5-S, and C-S bond lengths
(95.7 kcal/mol. ~) and the S-S bond energy in SZf 10 (58.:\ kcal/mol,
the corresponding stretching frequencies for
DO(C-S) should be in"termediate be'tween those :or C-C and S-5.
c 2r S '
S2FIO' and
cr
We calcula'te the heat" of a.tomiza'tion

The microwave s-pectrum of CST 8 obs~rved by Kisliuk and Silvey (~) shows that the molecule is
of cr 3 and s1's groups joined by a C-S bond.
indicates tf1.at
::;ymrnett'lc rotor' compriscd
the point Eroup C . We estimate all structural data except for the C-S bond 1f:ngth by analogy with the Cf] structure in C 2 F&
4V
anci the SfS structure in SZF
(~).
We sclect a value fer 'the C-S bond length which
combined with the estima"ted da'ta
10
38
I'eproduces the experimentally determined moment of inertia (IA
-3
x 10g
!.) within cxperiment",l ert'or. The
2
principal !nomen't of inertia about the symm.etry axis is Ic " 4.5366 x
g c:m
The vibrational frequencies are rounded v<llues taken from the g85 phase infrared i!nc:1 liquid phese Raman study of Griffi'ths
(4).
The infrared d3.ta are supported by results ob'taincd in an e<':lrlicr study (3).
252 cm- l to 'the b
O\lt-or~p1e'.ne
deformation rr,ode (\i g ) by analogy with his

2
1
informa"tion (;) on CISr 5 indicates that the 271 cm- l Raman band is the
Sf
men'tal
('.1
).
The Ra.man bane at 319
the infn:d.red band obse!'ved

is believed to b~ \0
dt:
Gr:iffiths (4) assigned the Raman bdnd at
8~sigment
290
for C1SF S (\06
271 em-I).
sr 5 rocking fundamental "11

by Griffiths (:i)
t?
More recent
By analogy
the SF 5 l"'oc~inE fundd-
since it is close to the values <332 cm-.l a.nd 317 cm-.i.) pre
9
16
d.icted fer the analogous deformation mode (v ) in C1S1"5 (~) by fercl' field calculations.
Wto aSSUlT.c thCit the in"tcrn.al rota"tion
6
about the C-S bond is unrestricted based on spectroscopic evidence (3, 4) which indicates thut the barrier is very small.
(C.~3
kC<ll/mol) f:::-om s.)"tel!ite lines observed in their
microwave spectrum; however, these lines art!. probably due 'to the C!3 rocking mode
("'7)' as indicated by Eggers et a'l. (ll.
The overall symmetry number is c<llclIlated
oo
::t
!!I:
I
-I
CI.
The infrared (~, .::.) and Raman (~) spec'tra obey the selection rules predicted for
rather then the torsional vibr<ltion

the product of the external (0) .)nd
-lo.,t:UD
2.
3.
,5-30-69-, SFS(g), S2flO(g), and ClSYS(g), 12-31-7;'

(1 (g) and
3
517 (1:::S2).
P. KisJ.iux and G. A. Silvey, J. Chern. Phys.
D. r. Eggers, Jr., H. E. Wright, and D. W. Robjnson, J. Chern. Phys. ~, 10:05 (951),
-399.516
-399 .. 274
-398 .. 981
-]98.699
-398.430
263 .. 713
2:15.616
281.454
2"l19.290
.Hl .. U"
-10.2'0&,
-10...568
-1,0 .. 8U
-11..086
-11 .. l.12
4.
J. E. Griffiths, Spectrochim. Acta.,
W
I
m
n
.....
U>
CD
II.)
en
c::
"'Ill
"'Ill
I
!!I:
m
-I
internal (11) sym:netry numbers with n dSSlL'!'.cd equC:\l to 12.
-400 .. 206
-399.. 8841
-8.162
-9.093
-9 .. ltlO
-9 .. 716
A comparison
.''IHf'" value at
20... ~473
216.3-lt)
ZZ8.Z11
240.070
2.51.926
-400~538
.!.).
29!1.15 i< as 798.6t19 kcal/mol and _'110.3S5"!:lS kC<:Il/:ao1, respectively.
KisIiuk and. Silvey (?.) have derived a potential bdrrier of 219 c",,-l
-402 .. 725
-402.341
-0.01.958
-401.5'90
CF 8 S
15J kcalhlo1
1:
S-C-F'" [l09.5
(* -
wi"th this new e5signment for ClSf 5' we
171.920
173.065
15) kcal/mol
5SS(2)
<:>
[1.32] A
r*-5-c
.~ ..
-t57.059
-144.743
-132$lt'H
-120.195
-107 .. 958
<;15~65S
Point Group'" Cl>v

Bond Distances: C-F
'lI.
tll ..
74.70
-4l5.971
-415.3bta.
-414 .. 160
-414 .. 161
-413 .. 511
90.. Z72
1:
591(2)
ae3(l}
;liZ. OlD
94t.'81D
168.408
L71.639
11"".b93
Free Rotation
no..8.
'lt0 .. 629
151."2<1
11680)
INFINITE
90 .. 835
101.336
110.606
!6l .HO
164.980
r -~OS. 4
llHf298.1S =. [-1.).10.11
-"'06""'00
-]91l..l99
43.lt93
Z6.980
32 .. 0M
bHf'O :::
19] teal/mol
LotI"p
33.412
17 .. 104
llG985
::l
VibrAtional Freguencies and Degeneracies

1
11). (;mw, em-I
w, em-I
del"
300
.00
>00
39 .. ltfl,1I
AHa'O '" [78S.5
S~98.15 '" [~O.6 ::l 0.5] gibbs/mol

Ground State Quantum Weight=. [1]
GFW-196.05822
----,pbIIoI.... - - T, It
CFgS
( CS F 8 J
Gfli :; 196.05822
(rDEAL GAS)
TRIFLUOROKTHYLSULruR PENTAFLUORIDE (CSr 8)
~
1.
JANAf l'hermochemic:"l Tclblcs:
23A, 711.:5 (1'367).
IHIc. 31. 1977
CF 8 S
jI.I
...
.....
CD
CD
Co)
Co)
.....
T
C
&10
CARBON 110NOSULFIDE (CS)
CARBON
MONOSULFIDE
(IDEAL
GAS)
!.
::lI
II
iI'
f
.....
2:
::I
~
...
le
~
(CS)
Cp'
1J.
,.,
,..
'.O
'.0
'.J
0 .. 000
6 .. 956
6~9"S
7s 122
1 .. 126
7 .. 401
1 .. 690
S'
-(Gd-H~_)rr
0 .. 000
42 .. 666
U .. 490
'50 .. 297
SO .. lU
JI<4flN1TE
S6 .. 53L
'50 .. 'H2
50.291
52 ... 27
50.297
5Q.519
54; .. 110
~l.l22
7 .. 938
8 .. 131
A.. Z9l
8 .. ltiS
tJ')Q
a .. ~Hl
55 .. 535
56 .. 1110
51 .. 811
58 .. 855
59 .. loU
U()ol
Aloo
1300
60 .. 562
Hoa
uoa
8 .. '188
8 .. 651.
8 .. 70.3
8 .. 146
8 .. ltt.;!
62.006
62.t53
63 .. ,ne
')'>.72.3
'5t:.19S
LoOO
8 .. 813
U ... Z!
1700
ithli3
8 .. 84D
64 .. 361
8 .. 864
1'i100
8 .. 88S
&.. 904
64.867
6' .. 346
6S .. eG3
100
'J.
00'
2000
211)0
2l0Q
2300
8 .. 921
i .. 93&
;(.500
8 .. 91)1
8 .. 96it
8 G916
~bao
8 .. 988
~oo
cs
GFW-44.011
T."" ----_1-----
5.1,.1412
52 .. 31",
52 .. 90;;'4>
-.2 .. (;61
-lsllil
-(:.690
0 .. ;)00
0.013
0.739
1.4'i4
2 .. 2H:
U.S~5
5E.266
'5e.tln
13 .. 453
h .. 342
50c452
,)Oe308
50el6't
50 .. 017
HOI''']
12 .. 862
10 .. 7811
8 .. 118
have been summariz.ed by Hubin-Franksin et aL
57 .. 886
-1 .. 2+1
-0 .. 953
COS,
66 .. 2.38
66 .. 653
61 .. 0'50
61 .. 432
61*196
')8.983
'59.lll
~~ .. t5C
59 .. 966
6J*212
15 .. 23 ...
It. .. 12ft
11.021
17 .. 917
UJ .. 8H
",9 .. 170
49 .. 119
49 .. 569
'\9 .. 1t17
60.569
60 .. 856
bl .. J3 ..
61 .. 11105
t l .. 6t1
1'9 .. 712
20.6U.
~l .. 5)2
.ge110
6.1. .. <;23
f2 .. 1 12,
2~ .. l24
62 .. itlo11,
62 .. 6'50
62 .. 8ao
26 .. 936
21.8441
4300
4.,,00
.. 500
9 .. 23.
9 .. 26.2
' .. 292
601t.349
64 .. 5 .. 1
t4 .. 7Z9
6';.914
33 .. 323
Jit.lH
3'51.14115
3t:.OSC
37 .. 011
"!baa
'9 .. 325
9a162
6 '} .. C':ii'5
65 .. Z1z
38.683
t~ .. H'l
6'5.6U
65* l~b
11 .. 3<\1
11~5ait
11 .. 822
13 .. ]".
73 .. 50\"
11 .. Ul
U.,U1
14 .. 128
t~
.. 152
l4 .. Hl
t5 .... '52
66.11+
H .. 21lt
66.11\32:
t:t: .. '511
66~
5~\JiJ
9 .. 782
74 .. S02
H .. 686
14 .. 867
15 .. 046
')cOQ
9 .. 6S2
15.223
0000
-9 .. )23
-1 .. 159
-6 .. 5.1.1
Heat of f'ormation
12 .. 0'53
S7JIl
SdOO
590!)
-15 .. 515
-12 .. 199
310 .. 126
-2 .. 789
12 .. 210
72 .. 502
72 .. 119
12 .. 931
73 .. HO
9~H6
42.786
]9 .. 011
-2 .. 328
-.1. .. 922
-.1. .. 562
9~926
15~l98
10 .. 005
10 .. 088
10 .. 110;
15.511
1'5 .. 1<\3
15.913
739
tt.890
61 .. 038
61.184
&1.328
31 .. 9~
29 .. 793
6 .. 657
-1 .. ]J.8
4 wftOZ
-0 .. 693
-Q .. 451
2 .. '556
-G .. 2.U
O~!HS
-o~ O~l
-1 .. 520
0 .. 1l3
-J..s.&
48~9S'5
-5~s.71
0.298
0.451
~B ..
-7 .. 5039
0 .. 592
-9 .. "99
-1l~60+
0 .. 123
I).
au
-13 .. 60"'
-U .. 600
-17 .. 593
Q.. 959
1. .. 065
1 .. 16S
-19 .. 575
-21 .. 560
J. .. 2S$
41 .. 519
411535'5
47 .. 192
4le02S
'\6 .. 865
-23 .. 535
-ZS .. 505
-27 ... n
-29$"")"
46 .. 101
-33 .. 341
4-6~531
-35 .. 29.
,,6 .. 210
46~]n
-31 .. 2 ..3
.6 .. 041
-U .. 12S
.5 .. a86
"'5 .. 72:8
-.3 .. 060
-4... 992
2 .. 0"'.
39 .. 82.1
tliC .. U.3
lsl .. II')
+S: .. ~69
.'5 .. 41)
.5 .. 259
-46 .. 92!
-U.S43
-5Q .. 1tIo1
42.6U
4" .. 618
44.581
-'52 .. 689
-'4 .. 603
-56.516
-58 .. 424
-60 .. 333
l~lJO
"'6 .. 524
.5 .. 100
4r4 .. i.,8
"'4 .. 814
44 .. 612
'\>ltc'S]",
"".!&O5
" ..... 00
-62 .. 238
2~O\Z9
-64e11t6
-66 .. 045
2 .. 459
2 .. +89
2 .. 5011
2 .. 5 .. "
28 .. 753
29 .. 6t ..
30 .. 576
31 .. 4"10
32 .. ",Ot
)1 .. 0;40
"'5.S4~
lfa .. "~4
" .. 211
"'9.<\or;l
"'4c14S
"4 .. 030,
.3 .. 919
'50 .. 49'5
'51.5(<;
Dec. 31, 1960; Dec. 31, 1962; Dec.
:n.
-31 .. 389
.... 3ii$186
-61 .. 90
-6lil.8tt).
-5.... 92
"'8,,326
+6 .. 166
48 .. 00'5
41 .. 84"'
47 .. 681
26.(l201i
l .. JU
1.. 4Z9
I .. S01
I .. S80
la&,,9
.1. .. 115
~i
38851. B
Be
39160, B
(Ill.)
39170
(It,)
39950
::: 1265.08 cm- 1
0.820046 em
wexe::: 6.46 cm
-1
-1
cr ::: 1
re = L5349 A
(Ie ::: 0.005922 cm-
Several values have been proposed for the hea.t of for-matioo ot' the dissociation energy of CS(g) (! proposed or derivable for LlHf29B VIU'Y from 232 k;03.1/mOl (electron impact of COS,
1:2).
~)
~ llHf
::: 69 kcal/mo1 derived ftoom <.~), 58:t5 ;!nd 60!6 kedli
29S
(lack of data I?rohibit~ B. complete re-a.nalysis of these.: values) __ a.nd
We give mor'. weight to the equilibrium meaSUI't:!)J'.ents _
mol (~). 55!:1 kcal/mol (2,). and 701.2 kcal/mol (.!.!)
adopt tlHf 29S (CS, g)

67S kcal/mol.
This lead::; to llHfO -:: 66.2t6 kcal/mol and to Dg :: l6S,l6 kca.lImol for the process CS(g)
C(g) + S(S), using JA.:'Mf values for the h~ats of formation of C(g) and SCg) (!.i'.
-1
The molecular constants and electronic levels are 'those compiled by .Il.o.sen CD) except 'tlHl.'t the ve.iue O:lW3'Xe :: a.lls.em
given by Rosen (l..2.) and by Suchard (~) appears t:o be
ct ill. (~).
05
t"l""nscription error for:' the original wexc ;: 6.1.)8 em
The microwaVe spectra of carbon monosulfide h.'!lve been critically reviewed by Lovas dnd Kr\lpenie
rota.tiona.l consta.nts are in agreement .... ith those adopted.
Rev,~.
1.
H. D. Smyth and J. P. Blewett, Phys.
2.
L.
3.
C, J. finchatn and R. A. Bergm..sn. J. Metals
P. Elanchat"d and P. Le Goff, Can. J. Chern.
i.
89 (1951).
690 (1957).
A. Ldeerqvist, H. Westerlund, C. V. wright, and R. y, Barrow, Ark. rys, ~, 387 (1958).

H. Schafer and B. Wiedemeier, Z. Anot'g. Allg~m. Chern. 296, 242 (1958).
E. Gallego;, and R. W. Kiser, J. Phys. Chern.
7.
H. Wiedemeier and H. Schafer. Z. Anorg. Allgem. Chern. 326. 2:35 (196~).
1~991
a.
K. P. R. Nair, R. B. Singh, and D. K. Rai, J. Chern. Phys
. ,'"
9.
V. H. Dibder and J. A. W41ker. J. Opt. Soc. A.i1er. ~. 1007 (1967).
2 .. 25'
l .. l95
2 .. 365
2 .. 391
Their derived
776 (19311).
~.
4.
z..a92
(11)'
toy Lagerqv:ls1:,
6.
2...178
2 .. 219
M-'!Iny of these
'
The values
29S
to 77'!4 kcal/mol (photodis50c:il:l.tion of
5.
lalll
1 .. 837
1a893
1 .. 946
1:2J.
(16) nlthough distinction was not made between lI.Hfg and tHlf
10.
,g,
1177 (961).
.::1.,
3570 0.965).
G. Hancock, C. MO'rley, and 1. W. M. Smith, Chern, Phy~. Lett. ~. 193 (1971).
ll.
D. 1. Hildenbrand, Chern. ?hys. lett.
12.
S. Bell. T. L. Ng. and C. Suggitt, J. Mol. Spec1:ro::;c. ~. 267 (J972).

~.
13.
H. Ok.!l.ba.. J. Chern. Phys.
11.1.
G. k'. Taylor, ,1. Phys. Chern.
379 (1972).
4361 (l972).
22"
121J (1973).
15.
L. C. Lee and O. L. Judge, J. Chern. Phys. 63, 2782 (lS7S)'
15.
M. J. Hubin-rranksin, J.
17.
18.
A. G, G.'!Iydon, "Dissociation Energies and Spectra of Diatomic Molecule.s." 3:rd ed .

JANAF Thcrmocnemicai Tables:
C(g), 3-31-61; S(g), 6-30-71.
19.
20.
Katihabwa. o!.nd
J.E.
Collin, Int. J. Mass Spectrom. Ion Phys. 20, 285 (1976).
ChapJIld~ and Hilll Ltd., London, 1968.
B. Rosen, Ed., "Spectroscopic: Data R~lative to Diatom.ic Molecules," Pergamon Press, New York, :970.
A. N. Suchard, The Aerospace Corpora. tion, Air roret! Report No. SAMSO-TR- 74 _ 82, Air force Space and Miss i le Systems
Org4niz.ation Contract r04701.73-C-0074. March 29, 1971,.
1976
38797.6
t
c 3 r-
I. 7 .. 040
24 .. 219
6 kcal/rnol
38613.9
A'n
a,3 r
-20.)68
'5O'e'~U
9~209
9.541
9GS'96
9 .. 65 ..
-39 .. 182
-21.. 591
La.. '1,1
11 .. 6S0
9 .. 186
'3300
SttOQ
541 .. 6OB
50 .. 509
" .. 599
51 .. 011
51.490
23 .. Hf:
.t
27590
19 .. 141
22.oIt13
66.2
27607
56.6"6
4~QG
HUll
SlUa
66 .. '999
66 .. 380
65 .. 818
e.OO
+4.612
o!t8e484
0:
~1I.071
21.509
3
aC TI)
-+.6-+5
4J.1,),)
9 .. +02
-leO"IlIS
-3 .. 929
4\';00
9 .. 445
9 .. +'91
54 .. b81t
23 ...Hl
21 .. Z53
63 .. ),0-,
6]"J24
6:'h518
t3cHl
63 .. <;'5,2
U;);)
62.791
i8 .. 13f;
61 ~ooo
21.6 .. 1
11.0'91
'juoa
66 .. 14iJ
66 .. ",66
i7
.'n
25w S,02
'iI~ 099
'9G1H
9 .. 12'9
9 .. 146
9 .. 165
... 900
LooKp
INFINI IE
-131 .. 231
-64.. 1,4
Sl .. 121
69.136
70 .. 023
10 .. 3en
lO.'HZ
70 ... SJ5
..']00
AGI"
66 .. 224
7?
50 .. 991
50c866'So .. 731
9 .. 041
9 .. 0'51
'9 .. 062
9 .. 0}4
9 .. 086
.hOO
3'.YJQ
611l"
.9 .. 265
O
Z
l!.Hf S'8.15 = 67.0 :t 6 kcalJmol
51 .. 2'111
9 .. 030
36(1)
.6Hf
6 .. 439
7.301.
6 .. 169
9 .. 01011
9 .. 913
S.SE"
GFW
S2ge.15 :::: 50.30 ~ 0.01 gibbs/mol
5~ .. 7Q6
5~~l16
61 ...H2
J100
.n~Q
(IDEAL GAS)
6 kca1/mo1
oft.. 137
19'OO
HilJ
Js,uY
53 .. 591
0;.4;.163
3QQO
3C!O;)
HOO
169.1
Electronic Levels and _~uan'tum Weig)l'ts
66 .. 22"
65 .. 425
65 .. 004
51 .. 542
Si .. "",S2
51 .. 352
3 .. 080
3 .. 902
68 .. 150
68 .. ,,90
6B .. 817
69 .. 133
69.<11139
8G99'9
tr"-H"_
9 .. 009
'9 .. 020
2100
.ltlO~
DC '"
21.
F. J.
Lovas and P. H. KrlJpenie. J. Phys. Chern. Ref. Datct:!, 1,.5 (l974).
[ S
(')
::I:
~
m
,..!!J
AHa
CARBON
OnEAL
D I SULF InE (CS2)

GAS) GFW=76.131
CS 2
a:
273.33
j:
5298.15 ::; 56.85
GFW :: 76.131
(IDEAL GAS)
CARBON DISULFIDE (CS )

2
l!.HfO :::
0.66 kC6.1/mol
:!:
27.75
.t
0.20 kcal/mol
CS2
tlHf298.15 :: 27.95 :t 0.20 kcal/mol
0.02 gibbs/mol
Ground St:atc Quantum Weight :: 1

Vibr6tional freqU~lcies, Degeneraciis, and Anharmonici:i and Rotatio~il Constant's
~~~-gibbs/mol~~--
'r,CK
o
100
lOO
lOB
'00
.00
500
Cp~
so
-(Go-H"'_)rr
_________
~mm---------
H"-W...
6~
AGf'
0.000
7e408
9 .. 476
10 .. 91.4
0.000
41 .. G07
5l~ 777
56 .. 85"
INFIN1TE
&5 .. 516
51 .. 809
'56.852
-l .. 554
-1.851
-.1. .. 006
0 .. 000
10 .. 935
56 .. 919
60.202
b2e9'21
Sb~852
57 .. 293
58 .. 155
0.020
1 .. 164
2.386
.l7 .. 9'\6
26.646
25.613
11 .. 93~
80369
ll.sn
12~'!I46
INfINITE
26 .. 115
21 .. 154
2<\ .. 028
2.8.096
27.950
1.9 .. 933
-21 .. 762
lS.. 955
-11 .. 695
15~881
-11 .. 5&9
-6 .. S20
-3 .. 658
27.15<\
....K.
-52 .. 514
~ii~
657.98 (1)
XlI
-0,83
395.93 (2)
):22
0.82
1535.35 (1)
"33
-6.54
!ij~
x 12 ':: -1.75
](23
1100
1200
DOG
HOO
1500
1600
1700
1800
1900
lOOO
2100
2200
2)00
2:400
2500
13 .. 053
6S.262
13~44Z
61~30S
13 .. 7oft3
13.980
14~ 169
120
70 .. 753
1lel3b
14.322
14.448
liteS5)
14~61t3
U .. 720
14.787
14 .. 846
14 .. 899
.14.947
14 .. 991
15,. 031
15 .. 068
15.103
15.135
lS .. lb6
69~
59 .. 150
60.172
fpl .. 119
62~ 154
6l.089
3 .. 661
4.993
6 .. 353
1.139
9.147
24 .. 862
24.163
-2 .. 586
-2~ 56]
40987
1.719
-3.910
-h07S
-.::~54j
- ..... 2ft 7
-1 .. 817
-0 .. S56
1 .. 068
0 .. '990
0 .. 928
73.594
74~ 846
76 .. 006
77 e 08S
78.101
63.983
M.S37
b5.652
66.430
67.1, 15
10.512
1l .. 01l
13.461
14.CJ21
16.389
-2.521
-l .. 5i.Z
-2 .. 501
-l.1If91
-2 .. ,,83
-1t.<\21
-4 .. 591
-4 .. 763
-4.9.31
-5 .. 116
0 .. 878
0 .. 836
0 .. 801
0 .. 171
0 .. 745
79 .. 053
79.952
80 .. 802
81 .. 009
82.376
b7.eS8
68 .. 571
69.228
690858
1'0 .. 465
11.864
19.346
20.834
U ... J1.6
23.623
-2&41~
-Z .. 46o~
-2.,,-55
-.2: .. 4,,"5
-50290
-5 .. 467
-5.&45
-5 .. 81.9
-5 .. 998
OelH
0 .. 703
Q .. 6085
0.6.69
0 .. 655
8J .. IO,}
l'> .. .Jo2,.
Zt.l .. 829
28 .. 331
29 .. 849
31 .. 36"
-2: .. "5
-Z10415
-2 405
-2 .. 394
-2.381
-b.177
-6 .. 355
-6.534-
0.643
0 .. 611
0.6l1
85.123
85 .. 741
719050
7.l .. 614
72.1'59
12.686
73.196
-6 .. 7.1.3
-6e8'94
0 .. &11
0.603
13.690
14.169
14.614
15.086
15.525
32 .. 882
34 .. ,.03
J5.927
37 .. ,.53
38 .. 962
-2 .. 370
-2.357
-2.332
-2.3l0
-7 .. 075
-7.259
-7 .. 442:
-7 .. 623
-1_803
0.,595
0.588
0.,581
0.51'1t
0.568
15.CJ52
76.368
16 .. 113
40.. 513
43~5a2
77.U9
45 .. 120
17.554
46 .. 660
-2 .. 305
-210.294
-2: .280
-2.267
-2. .. 25&
-7 .. 986
-8 .. 170
-8 .. 359
-8. S37
-8 .. 730
0 .. S&3
0.558
0 .. 554
0 .. 5to9
0.545
83.SD,}
84~47<}
2600
2700
21300
2900
3000
15.1'95
l5.22:2
15.249
IS .. 27'5
15aZ9..,
86 .. 137
86.<}1l
81.46'5
88.000
88.'519
3100
3200
HOD
3400
3500
15 .. 323
15.34&
IS.3M
15*3'H
1'5 ... 12
89 .. 021
89.'508
89 .. 980
90.439
90.886
42~046
-2 .. lt35
-l~344
'101)0
!"U
:r
~
o
:r
III
::II
It
~
~
15.433
15.454
15.474
15.494
15.513
91.320
'H.74J
92.156
92.558
92 .. 950
71e931
18eZ9S
78.657
19 e009
79 .. 352
46.202
4'il~ 1"'1
51 .. 293
52.842
54~392
-8.913
-9 .. 096
-9~Z81
0.541
0 .. 531
0 .. 534
-9 .. 469
-9 .. 648
0.527
-0.74
C'...
l>
Z
l>
S-C-S:: 180 0
"'1'1
-t
::x::
Heat of Formation
Good, Lacina, and Me Cullough (~) have deu:r-mined hHf
culorime'try.
29S
(CS
2
0.19 kcal/mol.
We adopt aHv
Z9 !3
21 37:!:0.17 kCdl/mol by rotating homb combustion
1)
They combined 'this with dn unpubliShed measurement of
61.!:O.02 kcal/mol to obtain t.!'!f298(CS 2 ,g)
" 5.S78:!:Q.003 kcallrnol determined by
et
d].
(~)
27.981
by vapor' flow calorimetry and obtain
the adop'ted M!f298CCS2' g) :: 27.9S~0.20 kcal/mol,
The resulting 6Hf'O (eS

2 S{gJ.
273.33:!:O,66 kca1/mol for tr.e proceSb CS (g) :: C(g) ~

2
, g) .: 2'1.75-tO.20 kcal/lnol lei1ds to l'.Ha'G
Auxiliary data ape from t:he JAK/\f Tables (ll).
Heat: Capacity and Entropy

The f:.wdamental gro1,lJ\d st:ate vibrational fl"equencies are those from a re-analysis of infra-red dnd Raman spect:ri'l by
Guenther and Stoicheff, referenced by Kleman (1) as
<i
ro'tational constdnts hi'lve been published (~. ~-~).
Some
private comrm.lnicd't:i.on.
dr'!,'
Severa.l set's of annarmonici'ty cons'tants and/or
corrt:!cted for rermi resonance to some degree in some manner
(,..2.. 9), others are not (~,~). WE'. ",dopt thE" Xii' x ij ' ai' and &22 terms de"termined [rom the lea:st-square estima.te5 of the
force constant:s in the genera.l quar'tic force field by Giguere e't al. (~).
The 0 rotational cons'tants
~nd
,'!Ire from l'kBrid~
and Gordon
(2.>'
The bond distance,
with the adopted Be'
is u rounded. average
(~)
f l . 5 52 9!: 0 0 00 S A (~) a.nd 1
have measured Cpo of c.a.rbon disulfide gas in 'the 32S.65-5IJ2.75 K range.
calcul;;.ted by Waddington et a1.
At 325 &5 K,
(~), where FeX"oi reSOn<lDce ;.;as not considered explicitly, 1.S approximat:ely
observed value; at 300 K, t:r,e present table is higher' th<ln the tuble calcwlated by I"addington et: .,1.
502.25 K,
and is consis tent
lao'" is from Cro~s dnd SrockwdY (lQ.).
The bond angle
Waddington et a1.
-2.242
-2.,,;:.31
-2 .. 218
-2.206
-2.19"
&22
C-S:: 1 553 A
Point: Gro\lp D""h
(3.)
the vdlue
031, lower thdn the
by about 0.3%.
the pI''s'nt table is approxima:tely 0.6\ higher (D.074 gibbs/mole) than the me.J5ure.d value of 12.ll8'l g.i.bbs/mol.
val\le calculated by Waddington et a1.

)600
3100
3800
3900
:: 0.a002144
2 :: 0 0007130
"-0 0002148
3
Bond Distance:
Eond Angle:
600
700
.00
.00
1000
x13 :: -7 59
0.109277 crnl
1.05 x 10- 8 crn-
oo
1
Q
Be
~i~
-6 49
(~)
is 0.2% higher (0.025 gibbs/mo.le) tnan 'the observed value.
At
The.
At 6000 !<, the value'. of
CpP in the present table is approximately 1.1 % higher (0.17 gibbs/mel) than 'the va] l;e calcuJa.ted with the anharmonicity
consto1n'ts ,"sed by Waddington et 0.1.
O~5.H
(~).
The tdbulated functions have be<:!n generated by the NASA-Lewi s c()mpu'ter progT'am (}._!:..).
We a.dop't these function5 dircc'tly
for 0 to 298.15 K and reproduce the func1:ions at higher' tempc!'.J.t'ures by in'tegr;nion of Cpo.
~!OO
4200
4.300
4400
4500
15.532
15 .. 551
15 .. 570
15.589
15.607
93.334
93 .. 708
94.0H
94.433
94.183
79.689
80 .. 018
60 .. 341
80 e651
80 .. 961
55.944
51 .. 498
59c054
60c61l
62 .. 172
-".182
-2 .. 172
-2.162
6dc13lt
-2 .. .1,35
-2... 126
-2 .. 120
15.625
15.64)
95.Ub
15 .. 661
15.678
15.696
95.792
96 .. 115
96 .. 432
Bl .. 27J.
B1~ 569
61.862
82 .. 150
82 .. 432
SAOO
5200
5300
5400
5500
15.713
15.130
96 .. 743
97.048
82~ 710
82.983
15.747
15.16t.,.
15.781
97~.H8
8jc~51
97 .. 643
97.932
83~'Sl5
5600
5700
15.191
5800
5C1!OO
6000
15 .. 831
4600
4100
4800
4900
5000
15 .. 810\
15 .. 84>1
15 .. 863
95 .. 463
98.211
98 .. 496
98 .. 771
99 .. 042
9q~ 309
83~114
84 .. 030
84~281
84 8 528
84 .. 772
85 .. 012
-2 .&53
-2 .. 144
-9 .. 839
-10 .. 022
-.I.0e2U
-10 .. 400
-10 .. 586
0.5"::4
0.522
0.519
0.517
0.514
-1.0 .. 77"J
-10 .. 964
-1l .. LS3
-11 .. 33<;
-11 .. 5,28
0 .. 512
O.. !ilD
0 .. 508
0 .. 506
The allowed error of :to.02 gibbs/mol tor S298 includes the va.lu(!s calcl.J.J.a'ted using other dnharmonicity cot'rection con5'tCints
(Z. .' 2.).

Bcferenccs
65.. 297
b6~a62
68 .. 42Q
6'1.998
7l .. 568
7].141
74&714
76 .. 290
77.a601
79.lt46
81.027
82 .. 609
BltlO.l.93
8".778
-2 .. .I.U
-2~
I 08
0 .. 504
1 ...... D. Good, J.
2.
3.
Lacin~.
L.
and J.
P. Me Cullough, J.
Phys. Chern.
G.
Waddington, J. C. Smith, X. D. Williamson, and D. W.
B.
Kleman, Can. J.
Phys.
Stoicheff, Can. J.
::l,
2034
(1963).
4.
B.
P.
5.
A.
H. Guenther, T. A. Wigginb, and D. H. Rank, J. Chern.
-.l~097
-.l.2 .. 09.1
-12 .. 217
-12 .. 468
0 .. 500
0 .. 499
0 .. 497
0.495
6.
J. S. Gordon, .1,
7.
B. J. Me Bride, and S. Gordon, J.
0 .. 494
0.493
0.49.1.
0.490
0 .. 0\89
B.
\11.
9.
J. Giguere, V.
-2 .. 096-210098
-2 .. 101
-2.104
-2 .. 110
-12 .. 654
-12 .. 850
-13 .. 0]6
-13.227
-n ... u
~'1em.
Phys.
~,
2198
~,
57
1074
(1962).
Phys.
~,
687
-t
l>
m
r
m
!h
.....
CD
OCI
N
en
c:
"t'I
"t'I
r
m
i!il::
Guenther and S.
P. Stoicheff, 1962.
(l9~8).
Chern.
Wang, J. Overend, and A.
(1961).
(1971).
t.:>ban<l., Spectr'ochim Acta, Part A ~,
1.,
1197 (1973).
P.
C. Cross and L. O.
11.
B.
J. Me Bride and S. Gordon, NASA-TN-D-'-'097. l3Spp., Aug. 1967; Scient:ific and Technical Aerospace Reports ~, p 3508,
12.
JANAr The":"mochemical Tables:
N57-35192
>
r
~,
10.
June. 30. 1961; Dec. 31, 1976
::x::
m
i!il::
E"ng. Data ~ .390 (19611.
J. Walke'!' and A. Weber, J. Mol. Spect!'Osc.

K.
z
-t
(1961).
Chern.
Refrences unpl.lb:"ished work of A. H.
0 .. 502
-11 .. 904
-Z~095
2229
Phys.
i!il::
Phys. ~, 218 (195B).
-2 .. 105
100
-li .. llS
-2~
-210095
~>
Seo'tt:, J.
::0
Brockway, J.
(1967); Chem. Abstr.
~,
Chern.
63361.:
Phys.
621 (1935).
(l958).
C(g), 3-31-61; S{g), 6-30-71.
CS2
...
.....
Co)
:g
UI
.....
~
"U
Co)
en
NICKEL TETRACARBONYL (NiCCO)Ii)
;:J
J
~
-z
.....
!'
...
03
NICKEL
TETRACA.BONYL
(LIQUID)
cpo
_....
GFW=170.7U6
_
T. I<
C4 N1 04
(HI (0)4)
...1 - - - -
S"
-(;"-IIO_)/T
76 .. )77
76.377
H"-H"..
1lHf'
4Gr
0.600
-U.l~OOO
-}40.78S
51 .. 260
102 .. 131
81.975
lOc01S
-141,,463
600
700
52 .. 580
53 .. 900
111. .. 593
119 .. 798
86.143
90 .. 318
15.210
20. ~4
:I
NO
0.2 K (P .: 1 atm)
::
[6.999] kC411mol
C4 N I 0 4
of lIHfi98 (Ni(CO)4 .l.) i -150. 3iO. 5 kc~l/mol (average of 5 deteI'lDina"tions using benzoic acid fuse) and ~152. 3:!:O. 5 kcal/mol
(average of 4 determinations using Pt fuse).
Fischel' et al. (2) mention th"t the difference in their tWO sets of va11..les lM.y be
-134 .. 918
58 .. 971
-1" .. 012
-132,,5~2:
-14'\~
-130.388
48 .. 278
40 .. 108
79f!>
AHv O
:1
!O)~191
~g-----:-*:-~!g----lt:t!{-----}t-~~~~-----~~:-~{-~----::a~;~~~----~-!-~-~:-~~~----!~tt{~
5000
dHf29B.1S :; ~151.0 :t 2.0 kc.d/mol

AHmCl
3.306 1: 0.005 kcal/mol
Tb :: 315.4
Locl<p
a
41-8 .. 600
S298.15 .: (76.4 :!: 3.0) gibbs/mol

Tm :. 253.8S :t 0.1 K
Heat of Formation
The adopted heat of forms.tion is a weighted average based on heat of combustion data of Smagina and Dr1I\ont (.!) and Fischel'
et 031. (!.). The results of Smt!igiTl.:ll and Ol'mont (f) nave been recalculated along the lines indica.ted .by Sykes (1', using recent
values of ~Hf(NiO,e:) (~) and other auxiliary data (~). Their corrected value of t.Hf
(NHCO)4,t> is _150.3,t3.0 Kcallmol
29S
(average of 3 determinations using Pt fuse).
fischer et al. 0) made two sets of determinat:ions yielding the following values
I
200
GfW .: 170.7416
(LIQUID)
due to hydration effects but a more likely explanation is high;r uncel't"ainties in the percentage combustion. 45 suggested by
Sykes
(~).
Ther-efore, we adopt an
uncert~inty
of 12.0 kcal/mol.

We adopt the smooth values of Cpo (90-270 to reported by Spice et a1. (.). Values above 270 K are based on a linear
extrapolat.ion of liquid Cp" values from 255-270 K. The Cpo data. reported by Duncan and Murray (~) were c!llculated from gas
phase Cpo data via a poorly defined procedure and show large deviations from 'the adopted Cpo.
The value of S298 is difficult to assess because of 'the lack of Cp'" data below gO K.
The adopted value of S298 is chosen
so as to get: the best agreement between second and third law analysis of "the consistent vapor pretSI.l:re data of SuginWll8. and
Satoz.aki
(!>.
Walsh (~). Mel Raev (~).
This treatment results in a value of SgO(c) ::: 23.95 gibbs/mol.
Spice et al. (~) had
estimated a v&lue of SgO(c) '" 20.6 gibbs/mol based on comparisons (at 90 and 120 K) with a "standarcl" heat capacity curve.
H-e:lting Data
The adop"ted valUes of Tm and AHm arc those reported by Spice et al. (6),
The value of lJ.Hlr," is the mean of three
calorimetric<llly determined values. Walsh (9) reported a value of 1)n appro;:i1lUltely 2 K higher than the adop'ted value and also
reported that Tm is very sensitive to purhY-of the NiCCO)4'
more compelling 'than tl"'IOse of Walsh
However, we find the PUl"it"y determinations of Spice e't al. (..)
(~).
Vaporization Data
The normal boiling point, Th :: 315.410.2 K, is based on the vapor pressure measurements of SuginUffiu and Satozaki (!),
Walsh (~) and Bilev (!2.); fugacity co~ction5 have not been made.
~.
E. 1. Smagina and B. f. Ormont, J. Gen. Chem. (USSR)
A. K. Fischer. r, A. Cotton, and G. Wilkinson, J. Alr,eI'. Chern. Soc:. ]2. 2044 (1957).
207 (1955).
3.
1<. W. Sykes, J. Chern. Soc., 2053 {l958}.
tr..
A. D. Hah and L. B. Pankratz, U.S. Bur. H;ines Bull. 668, 1976.

JANAf Thermochemical Tables: CO{(g) 9-30-65; N"lfCO)4(g) 3-31-78.
5.
6.
J. E. Spice, L.A.K. Stave ley and G. A. HArrow, J. Chem. Soc., lOa (1955).
7.
A. 8. f, Duncan and J. W. Murray, J. ChelJl. Phys. !,. 636 (l934).
8.
B. Sug:inu,':I.!l
9.
K. A. Walsh. U.S. Atomic Energy Commission Report LA-1549, 1953.
10.
~nd
K.
S~tOZ<!ki,
Bull. lnst. Phys. Chern. Research (TOkyo) Q, 432 (l91.fZ).
A. K. Baev. Obshch. Prikl. Khim,
f:.,
146 (1970).
Harch 31, 1978
C~NIO~
!!I
r
RefeI'ence~
2.
::J:
l:irn
JI>
Se~ NieCO\. (g) 'table (~) for analysis of bHv"'.
1.
(')
NICJ<I:L TETRACARBONYL (Ni(CO)4)
NICKEL
TETRACARBONYL
( IDE A L
GAS)
C 4 NIOq
(NI(COl q )
(IDEAL GAS)
GFW
Point Group
6Hf O =
5298.15 ::: 99.3 1 2.0 gibbs/mol

Tb ::: 315.l< ! 0.2 K (P ::: 1 at:m)
GFW=170. 7416
-lI..!4.77
1.
2.5 kcallmol
6Hf29B.1S :: -143.781: 2.5 kcallrnol
nHv" =
(6.999J kcal/ool
Ground State Quantum Weight :: 1
_----Iu:.Umol-_ _ __
~---glbbs/mol-------
T. K
Cp~
o~
000
l'\Jl
S"
o~ooo
lOa
200
lOa
ZO~
35.MI[
68.S28
65 .. 9'90
99.282
300
15.H5
99.503
30.5116
H"-HC:11S18
-(G"-W'...)(I'
INFINITE
127~ 112
-7.288
-5.864
l02~410
-3eZ84t>
99 .. 282
9geZ83
""'"
fiCI"
-144~770
-14"~
O~QOO
-144 .. 911
-144 .. 487
-143 .. 780
-litJ .. ZH
-lU.M5
-l40 .. 391t
INfiNitE
HZ .. 997
154.781
102 .. 910
O~066
-1.0.3.767
-1"tO~374
102 .. 261
710
Vibrationa.l freouencies
.... K.
2132.4
600
700
600
900
1000
119~298
152 .. 174
IS6~ 111
160 .. U5
16} .. 953
46.91'S
47.284
161~204
122~1~1
124.868
127.461
129.950
132.327
52.~31b
1 aO~964
1"'4~n4
Ble08l
146.5.21
148.266
1\9 .. 955
151.589
85~9J,1
31)00
49 .. L31
49.187
193.126
195.5H>
191~ 351
199.080
200.1lt7
151 .. 113
154.1l0
1')6.201
151 .. 650
159.059
HOO
"9 .. 238
202~3bO
203~924
3300
:HOO
3500
49.266
4'i1.HO
49.311
49.410
46~6l'1
2400
48.1~9
2500
"8.856
2600
48.9l5
"9.00b
4"'.072
"9.4""6
49.480
49.5[Z
49 .. H2
st9.571
115.891
118~"90
205.442
lOo~915
108.341
20<';.739
211.094
21Z.414
ZU.701
21'115956
S7.058
&1.82:5
&b.blJ
1I.~4~O
7b.2s,3
90.793
95.045
100.5"-6
-1420106
-1';'Z .. 226
-1420382
-133 .. 962
-133.232
-132 .. 491
-131 .. 153
-131 .. 002
166.778
If;>1 .. 9S8
1&9.111
1"10.238
171.340
154.658
159.605
164.554
169.507
114.463
-1.430075
-10430Hl
-24}.424
-94.Q03
-90 .. 786
-86 .. b61t
-82 .. 5.35
-78.400
49~719
221.994
49.740
49 .. 761
49 .. 781
49.801
2U~964
226~043
111.,,92
178 .. 448
179 .. 386
180.307
181.2i2
209.2.(:5
214.200
219.111
ZZ4.1S6
5100
'5200
5300
5 ... 00
.5500
49.620
49.838
49 .. 856
49.87)
49.890
227.030
227 .. 997
229.947
229.819
lJO~ 194
182 .. 101
182.974
183 .. 833
184 .. 677
185.507
5600
5100
5800
5900
49.906
49.922
49.938
49.954
49.969
lH.691
\86.32st
187.121
181 .. f,l19
186.691
189.4M
233~44S
2l"~2q9
2:n~139
-ll'S~318
-152 .. 013
-242 .. 560
-2'U .. bbT
-1.41..781
-242.925
4600
it100
.800
... 900
5000
Z32~517
-lH .. 221
-IZ3.121
-122.000
-lZO .. 866
129.984
134. 'ill!
139.841
144.116
149.115
4500
22S.031
-148 .. 046-14$ .. 310

-1.IiI8 .. 1l0
-149 .. 066
-1~9 39
160.430
161.165
163.066
164.334
165.571
179.42:1
184.3$2
189.34".6
194.31.2
199 .. 21H
2Z4~Oll
-130.235
-1l9 .. 460
-128 .. 496
-121 .. 450
-126 .. .392
lI0.)))
115.2)1
120. llto7
125. O~J
172.419
171.475
114.509
175.523
116.511
216~
-142.569
-142 .. 198
-141.160
-1470439
-147.736
-U9 .. 1l8
180
217.115
218.543
219.665
220.802
~OOO
-142.~020
-1490829
-150 .. 230
-150.650
-1510090
-151 .. 542
105.4~6
49.599
4q.bl5
49.650
"9.67",
49.697
4100
.,ZOO
4300
4400
-141~986
-141.956
-,
~ai
1158.9
370.a
50.1 .. 3
740
79
"
300
H~194
Bond Angles:
32 .. 884
Product of the Moments of Inertia.:
29 .. 436
19 .. 081
C-Ni-C:: 109.4712
-24)~b18
-243 .. 828
-118 .. 548
-U 7 .. 367
17 .. 189
U~6't3
-4.5
All others
c-o =
IAIgI
'TI
U.) '1.) by addition of the heat of vaporization, 6Hv

::: 7.22.11.5
29S
298
The adopted value of the heat of vaporization is selected from our third law anillysis of the. vaporization data
The value of t.Hf 2sS {g) is obtained from t.Hf
kcal/mol.
1l01lO
10 .. 566
and Wah::.h
(:!)
!j
CO{g) !: Ni(CO) .. (g) ha.ve been reviewed by Kipnis (:?).
(~).
The uncertainty has
Values of hlif~98 derived fro:rr. these studies aN3: less neg<:ltive than 'the il~opted value by
reliable due to uncel't:l'I.inty in 'the cherucal potential of nickel.
No. P'ts,
Source
-114 .. 961
8~.H5
-11.3 .. 736
-111.3.H
-107 .. 231
-103 .. 125
-99.011
8~018
Baev (~)
1 ~60,,"
7 .. 101
Walsh (:!)
60 .. 629
6.183
Anderson
Mittasch
Suginmna
(~)
Suginuma
(~)
20
R.inge
~
273-296
ll.Hv
Se'COnd-
298
, kcal/:nol
Law
7.20910.024
several kc.allmol and are less
TIurd Law
gibbs/mol
298
kcal/mol
7. 217:!:O. 005
0.02610.064
143.761.2.5
273-;:l07
7.28~:!:O.O15
7.1460.013
7.216:!:0.006
O.231:!:0.043
143. 78:!:2.5
213-306
7.2331.0.031
7.222!.0.005
-O.03HO.IOS
143.7812.5
(~)
253-316
6.933:1:0.025
7.209:!:O.OIJ3
O.961:!:O.085
143. 79:!:2. 5
(~)
275-313
7. 284:!:O .075
7,264:!:0.OU
-0.06a:!:0.2SS
lli3.7li:!:2.5
7.
22~:t0
.005
-0.20810.052
5~
342
.i!Z9.117
234.120
239.104
244.0'ill
24>9 .. 019
-241 .. 244
-241 .. 664
-2""8 .. 105
-248 .. 566
-32 .. S23
-18 .. 30'9
-241- .. 088
-[9 .. 857
-15 .. 615
1 .. 190
0 .. 993
0 .. 804
0 .. 620
25"a069
259a060
Z64.0S3
-2:49.SS4
-250 .. 062
-250.636
-151021Z
-251 .. 811
-11 .. 368
O.. "lt
-7 .. 101
-2 .. 84]
1 .. 438
S .. 124
O~l73
3 .. 353
3 .. 010
2 .. 800
2..541
2~2qz
2 .. 054
1.. 825
1'1'1
....
CD
CD
1~39,,"
0 .. 101
-O~053
-O~208
1\0)
'!lIe adopted vibra'tion<:ll da'ta, including anharrnonicity. are from Jones et al.
The laI'gest uncertainty in these

Jones et a1. (?)-choSe 360 c:m- l based on a study of the
assignments is in the !'"requency of the MCO bending vibration, v .

3
spectra of substituted carbonyls by Bigorgne and Bouquet (~).
Ross 't al.
{!lJ
(9).
sumrnarized values of S29B (96.:? to 99.8
gibbs/lliOl) obtained from various frequency assignments. mes't of this variation is due to alternate assignments for v .
3
The adop'ted molecular structure data are from the electron diffraction study of BY'ockway <tnd Cross cgJ .. hie. conclusively
1 .. 605
i:
r-
1{eat Capacity and Entropy
indicates a tetrahedral struc'ture.

38
2
lA=I3::IC:: a .01120 x 10g cm
:J:
1'1'1
jD
tPoint at 28l.91l K rejected by sta'tistical 'test.
1 .. 958
3~649
i:
oo
CD
4 .. b2S
4~28"
:J:
1'1'1
:D
143. 78-!2. 5
5~701
4~984
-t
gr-
-bHf
785-312
18
,,'
The
The data show considerable
~).
9~596
-S3 .. 48Z
-49 .. 301
-45 .. 120
-40 .. 929
-36.729
19713
Data for the equilibriUJr. NiCe) '"
(2.
9 .. 161
8 .. 755
-245&431
-245.160
-246.105
-2460 .... 6 T
-246 .. 846
:n,
Baev
been iocr-eased above tha't indicated in the table below to account: for uncertainties in the free energy functions of the
10~063
-245 .. 12'4
March
'1.).
scatter and this has been .;1.t'tributed to differences in chemical potenc:ial of nickel (sheet or powder) used in the reaction
-61.8l2
-57.6"'5
269.0~8
z)to
::: S.lli154 x 10-11'2g3 emS
13 .. Ml
12 .. 341
1.1..699
-244~a35
zr""aO,"
:3>
liquid and gas.

fuga.city corrections have not been applied but they are e'Xpected to be within the sta.ted uncertainty.
heat: of vaporiu'tion at the beiling point', lIHv"', is the difference between 8HfO(g) and .b.Hf"'(l) at:: t'hc boiling point.
-14.261
-TO .. a l
-2+9 .. 0"9
Co.
l2
lS .. 601
14 .. 660
13.811
-Z44 .. 051
-2'thlOl
-244.560
2G4.2S2
1.15.10.02 A
Ni-C-O :: 180 0
Heat: of formation
-1l6 .. 1H
-oS .. %8
-2.5
-U.D
lS
XS5 " -5.0
gss ::
Ni-C:: l.B2!O.G3 A
Bond Distances:
4Z~
ZO~567
;.[11
'X
2057.8
60 .. 523
26 .. 615
24 .. 265
22 .. 214
423.1
380
given below and is based primarily on the da1:a of Suginuma and Sa'tozaki
183.324
185 .. 590
187 .. 1'-Z
199 815
1915808
-'tooo
...
1 L6~ 317
148~448
48."1
48 .. SM
HOD
.J'oo3
lU .. 715
114~603
3[1100
-1410970
.4~n2
45 ~ 082
116 .. 187
138~ 884
140.901
1",2 .. 842
]qaa
33.689
38 .. 2(13
lt2 .. 923
lt7.60}
113~208
113~154
3600
:-
-137 .. 664
-136.696
-136 .. 150
-135 ....2.0
-lH .. 6S9
l09~99a
170.265
noD
.......
-1';'Z .. 345
-14.2 .. 193
-14>Z .. 058
106~714
41.550
41.77&
41.960
48.153
48.309
2100
2800
2900
!len1
15.975
ZOQ280
Zit. 616
29.150
lZ6~34l
"~6l2
Z100
:II
-l18 .. 4M
138~S58
45 ~ 680
.2200
1100
III
:""
-HZ.617
1325811
""6.185
ZQOO
7.104
41 ~ 3ee
llOO
1800
1900
~
o
::J'
103.512
~3~532
1300
1400
1500
17()O
::J'
118.920
'tl~5.r,3
1200
1600
~
'U
40.0ll
C N I 0ll
4
uantwn Weiv.hts. and P.n.hartt:onicities
~&i
400 - -- - 38: Tn- - - -ffo:- f 15 - - - i 00:7ZY- - - --- -j: lirr - - :"Y4-:f..-foo -- - -: i 3;;-;' 34-f- - - - -71):; f3~
500
= 170.7416
Homent of inertia calculations based on the adopted bond distances and angles yield
en
c:
."
."
r-
1'1'1
i:
The therD'iOdynl!lmic funct:ions, including the effo!cts of available vibrationiil anharr.lonici'tie.s ~ are calculated using the
computer program of McDowell (ll),
Compared to a harmonic cscilla'tor calculation using the same da'ta the present: results al'e
identical at 298.15 K, while at 6000 K the entropy is 0.333 gibbs/mol higher.
1'1'1
-I
References
3.
4.
5.
6.
7
~'~~~g~::o~~~m~~a~c'1~~~!~~: B~~i:Of~;;: ~~~!~7~hem.
Research (Tokyo) 21, 1432 (1942).

A. K. Baev. Obshch. Prikl. l<him. 2,146 (1970).
K. A. Walsh, U.S. Atomic Energy Conunission Report L.A-l649. 1953.
J. E. Anderson, J. Chem. Soc. 133, 1653 (1930).
A. Hittl'l.sch. Z. Physik. Chern. ~ 1 (1902).
A. Ya. Kipnis and N, f. MikhaiIOva, Zh. Prikl. Khim. (Leningrad)~, 1"50(972); A. Ya. l<:ipnis. Russ. J. Phys. Chern. 7,
775 (1962).
-
~: t:~: ~~~~:: ~: ~: ~;~!:~~l:~da~~ ~l~bl:~~O~~ ghe~?e~hy;~c48.1~~6;1~i~~8),

10.
11.
12.
13.
M.
L.
L.
R.
Bigorgne and G, Bouquet, Compt.

W. Ross, f. H. Haynie and R. F.
O. Brockway and P. C. Cross. J.
E. McDowell, QCPE 6269, Quantum
Rend. 264, 1485 (1967).

Hochman-;-J. Chern. Eng. Data 9, 339 (1964).
Chem. Phys. 3. 828 (1935), Chemistry Program Exchange, India..n.a University (1974) .
C4 N
10 Lj
.....
Co)
.....
"-.I
Co)
01)
"CI
:ePI
o
XRON PENTACARBONYL <fe(CO)S)
GfW '" 195.899
( LIQUID)
::r
CD
iii
IRON
:II
(LIQUID)
PENTACARBONYL
GFW=195.899
!!.
..
...
!It
T, K
!l
....
....
<
....
CD
C.
CSFEOS
(FE(CO)S)
-----olbbo/lnoI----.
r;'
-(Go-w. .)rr
Cp'
H"-WI88
."HI"
5298.15 ::: 80.6 .t LO call{rnol X)

'I'm :: 253.1 -t 0.1 K
6Hf2S!l.l5 .:: ~1B3.1 ~ L i

lIHrr."
3.1611: 0,003 kcalhnol
Tb :: 377
6Hv"
[8,061J kcalfrnol
:!-
3 K (P :: 1
atm)
kcal/mol
CSFEOS
~~~
The adopted heat of fOr'rna1.io:c is based on the heat of combustion measurcml:!nts of Cotton et a1.
6Gr
Loo Kp
(}?
Tr.e average ene:-gy of
.:. -J8S.82~1. 7 kcal/mol.

Using
Z98
calculate "the adopted Vd.lue of llHfi9a ': _183.ltl.7 kcal/::o.ol.
Earlier combustion wor:- by Roth (!!-J
combustion reported by these authors is -386.as1. 7 kcal/mol which yields a value of llHc
duxiliary JANAF data (~)
w(!
and Mi'ttasch (~) a.ppears less reliable due to incomplete char-acter'ization of pr-oduct!:i.
55 .. 816
eo.56.
aO.5M
411 .. 009
-113 .. 100
-1.66 .. 60l
lZZ .. 110
Heat Capacity and Ent:roJ?Y
S5 .. 816
SS ... ,
5S .. 816
80~909
80 .. 565
-181 .. 096
ID9 .. -t>52
82 .. 1'S.
86 .. 895
Q.. 1D]
$ .. 691
-U13 .. Q60
96 ... 98~
U ... 279
121 .. 2'93
8S .. 1"u
-L" .. 602
-1.66 .. 500
-16J. .. 286
-i56 .. 515
from the enthalpy measurements of Wel'ty et a1.
11',.640
.U8 .. 2,i
91..52'
M..&16
14 .....'
2.)..,,541
-11''1 .. 525
-15.2 .. DOIt
-l11 .. 797
-1.., .. 6046
55 .. 1&7
"'6 .. 09J
,Ji~a16
551 .. 876
6,& .. 412
The <1dopted heat capacity is derived by m<:>rging the Cpo data of l.-eadbertel'" and Spice (~.>
(302 - 387 K).
(22 _ 287 K) w.ith Cpo data derived
Leadbetter qnd Spice r~por't a sm~ll anomaly in CpO(c) nea:"
230 K which they attribute to the presence of a small amolUlt of impuri<:y; therefore we have smoo"tr,ed 'through this cinomaly.
The
heat capacity (~) and enthalpy da'ta (..) of 'the liquid merge smoothly and yield d constant Cpo:: 55.876 call (mol K) from 'the
melting point to 387 K.
We assume Cpo remains constant at this value above this temper.1.ture.
The aciopt(!:d value of 5
(~)
is obta.ined by using
Spice ().
do
is obtained. by the d.ppropridt~ int:egra'tion of Cpo dat.!! assuming S'25
29B
3.1.1911. a call (mol ]().
25
single Debye function with 18 degrees of fJ:''.edom and 8
Th~ uncert:dinty in this procedure is rather Idrge since
3.
::: 155 K as suggested by Lectdbetter and

0
single nebye function fits the oDsel'ved Cp" data quite
pooJ'ly.
Melting
D~~~
Th.e adopted values of Tm and 6f-l.m arE!' those reported by Leadbetter and Spice (~.>
listed. by Brynestad (2).
The value of 1m 5p,;l'CCS well with thdt
For 6Hm(> the only other value is Mirn :: 32S0.!40 cal/mol reported by Mittasch (:.).
This.is much less
precise tha.n the adopted value wJ,ich is dfl dve!'<lge of 'two dC"trrninations.
The dciopted boi:..ing point is based on the vapor pressure d.ata of Ll'al.ltz and. Si:ldlltubner (!) and Baev (~); fugacity
corrections have not beer: made.
,.en::r:
(')
Vaporization Data.
See the hedt of for));Jclt.ior;, section of the Fe(CO)S(g) table
(::.>
for de,a.ils of ,he selected
value of 6HvO.
m
m
,.
.....
Reference.!;
1.
r.
2.
JANAF Thermochemical rubles:
A. Cotton, A. K. Fischer and G. Wilkinson, J .......l!lC!'. Chern. Soc.
3.
W. A. Roth, Angew. Chell!.
4.
A. Mittasc.h. Angew. Chern.
~,
800 (1959).
rt:<.,O,,(c) 6-30_65; CO (g) 9-30-65; fe(CO)S(g)

2
3-31-'18.
~,
~.
an
(928).
5,
A. J. Leadbetter dnc, J. E. Spice. Can. J. Chem.
6.
J. R. Welty, C. E. Wicks and H.
Q.
7.
J. Brynestad, ORNL/TH_S499, 1977.
8.
M. Trautz and W.
9.
A. K. Baev, Obshch. Prikl. Khim.,
~,
1923 (1959).
Boren, U. S. Bur. Mine.s Rept. Invest. 6155, 1963.
Badstubne!", Z. Electrok;,em.
In,
:!i..
799 (1929).
145 (1970).
lUrch 31, 1978
CsFEOs
IRON PEH'I'ACARBONYL (FeCCO)S)
IRON
PENT.CARBONYI.
(IDEAL
GAS)
CSFEOS
(FE(CO)S)
GFW-195.899
(IDEAl. GAS)
GFW
..
,..
".
,.0...
T, K
Cp'
SO
0 .. 000
20.
2
2Z00
2300
2400
l'.iQO
2600
2100
2800
ZqOO
3000
liDO
uca
3300
3400
3500
j
.......~
z
!:>
50 ~ 148
51 .. 889
53 .. 126
58 .. 819
5'9.121
59.383
59.611
59.811
10 5 .. ,Zl<ii
14'l4 .. "iI67
106 .. 629
109 ... 896
U:Jo.680
111 .. 581.
lH.212
178 .. 857
U3 .. 14Z
i81.HZ
Point Gt"Oup D3h
ARfa :: -17Ij,. 36 1 1. 7 kcal/mol
AHf29B.15 :: -173.96 :t 1. 7 kcal/mcl

AHvQ :: (S.061] kcal/mol
0.016
4.398
9.06>
""'"
-In .. 34l
-lllt. .. 781
-114 .. HZ
-11l .. 960
-171 .. 9U
-l73 .. H'9
-172 .. 677
__
CsFeOs
Vibrational Frequencies 1 Quantum Weights, and Anharmonicities
4CI"
LocK.
-U4 .. 362
INFIHUE
J71t .. U2
18] .. \63
-111 .. 319
-161 .. 19+
-164 .. 1:i6
-164 .. 680
-16l.695
-158 .. 015
U9 .. 968
1.113.1.1
-lS6.U5
S6 .. 878
H,,9l1
@8 .. :I<\5
69 .. 44)
-150 .. 851
41 .. 210
-1~8 ..
35 .. 992
31 .. 814
Bond Angles:
132 .. 222
115 .. 521
!lB .. 6el
40 .. 8ll
46 .. 4'98
58 .. 010
63 .. 831
-142 .. UO
-140 .. 160
-L31.424
-lH .. 6B5
-lll.91t1'
2.1 .. 381
25 .. 526
l41 .. 7060
144 .. 60>
-L 72 .. 610
-173 .. 029
-lJl .. 013
-171 .. 029
-173 .. 080
1'\01.383
-173.161
-173 .. 508
l1' .. 644
16 .. 25;"
15 .. 015
-[77 .. 379
-117 .. 745
-129 .. 200
-126 .. " 7
-IB .. 6Tl
-120 .. nZ
-U7 .. 723
52 .. 228
221
-1"'5 .. 570
13~103
21 .. 025
19 .. 224.
152~617
20t.lZb
155 .. 081
151 .. >66l'59~
Q9 .. 435
-na~128
-U4 .. 7U
105 .. 442
11l .. 464
1U .. 4Q8
123.5.ft5
-1 Ta .. 526
-1.78 .. 944
-[79 .. 381
-111 .. 683
-108 .. 634
-17'il~840
-102 .. .lf83
-180 .. 321
-180 .. 819
-181 .. 335
-18J. .. 671
-1S2 .. 1t33
-'99 .. 382
-96 .. 260
-93 .. 119
-69 .. 956
-86 .. 781
-183 .. 007
-.266. .. h'9
-261.006
-267.l99
-261.HZ
-83 .. 581
-78.673
-12 .. 186
-66 .. 902
-61 .. 007
5 .. 892
204 .. 188
60 .. 62:3
60 .. 115
60 .. 800
60 .. 871
60.948
219 .. 994
222 .. 284
211~619
150 .. 052
761
l6l .. 917
16"~ 11 q
1..66 .. 193
16S.201
no .. 147
228~6'94
n1.387
230.693
B2.631
2H.SH
2]06.337
238 .. 111
119 .. 01'4180 .. llS

1..62 .. 320
183 .. 862
185 .. 406
UO .. 018
106.1l3
112 .. 233
l1Se34!'iI
184~ 46'9
22" .. '194
226.629
113 .. 870
175 .. 653
-105 .. 512
13 .. 885
12 .. 864
1l .. 938
1.1. .. 094
-55.l05
-4'il .. 200
-43 .. 282
40CO
61.400
01.437
-31.428
4100
""ZOO
lelOO
HOD
4500
61 .. 471
61 .. 504
61.'536
61.. .. 566
61 .. 5'95
241.819
249.301
250 .. 749
252 .. 164
253.547
193.841
1<)5 .. 50
196e426
1<)1 .. 617
1<)8e903
Z21e184
2Z7 ... :3J
233 .. 585
239 .. 1'40
245 .. 696
-26~ .. Z60
-269 .. 657
-210.085
-210 .. 54-0
-21t .. 020
-25 .. 489
-19 .. 535
- 0 .. 515
-7 .. 604
-1 .. 620
.1. .. 016
0 .. 690
0 .. 378
0.019
4600
4100
4800
4900
5000
61.621
61 .. 650
6.1. .. 615
61 .. 700
bl .. 12:5
254.902
256 .. 227
257.525
258.197
260 .. 044
200 .. 106201 .. 2:6b

20Z .. "44
203 e S61
204 .. 698
252 .. 059
258 .. 223
264 .. 369
210.558
276.. 72'9
-ZH .. 530
-212 .. 069
-21'2 .. 633
-213 .. 221
-lB .. S50
't .. 36~
10 .. '3-12
16 .. 388
5100
5100
5300
5",CO
5500
61 .. 148
61~ 771
61.193
61.81461 .. 8.35
26l .. 267
262 .. 0\66
263.643
264.798
265.932
205e 195
206 .. 874
201 .. '934
208 .. '976
210 .. 001
282.903
16'il .. 079
2'95 .. 251
301 .. 4)7
307 .. 620
-214 .. 501
-215 .. 180
-275 .. 893
-276 .. 639
-.17l .. 4ll
267.041
268.142
26'J.l18
270.276
Z71.l17
2ll .. 010
212.003
212 .. '980
2lJ .. 9<\Z
214 .. 890
313 .. 804
11'9 .. 991
326 .. 180
332 .. 310
3]8 .. 562
-2U .. ZI1
-279 .. 056
-.179 .. 926
]'tIOO
56 CO
5100
5800
5900
60:00
61 .. .JE,2
61 .. 856
61.816
6l .. S1J5
6l.'H5
61 .. 933
Karch 31, 1978
-260 .. 832
-28l .. 717
-37 .. 362
ax
-fe-C
eq
(~).
1 .. ]59
boiling point. llHv Q
34 .. 507
40 .. 515
46 .. 652
52 .. H2
-.1. .. 479
-1 .. 705
-1 .. 924
-2 .. 135
58 .. 8",9
-2 .. )38
64 .. '96'9
1[ .. 108
17 .. 260
83 .. 421
-2 .. 536
-2 .. 1'26
-2.9U
-3 .. 090
-3 .. 2M
90"
."
....
::z::
fugacity
The he4t of vB.yorization at: the
No. Pts
69
6Hv
Range
~
320-377
298
, kcal/mol
Second 14w
9.7'2710.DOl.!
Third Law
9.1381.0.049
Drift
calf(mol K}
-1.68B~O.011
173 . 96.!.1. 7
266-353
9.21StO.O!.!1
9.14HO.036
-0.22410.125
173.96.:t1. 7
293-305
9.75 14':1:0.095
9.219O.017
-1. 7S0.tO, 317
173.9811.7
Gilbert (.)
12
254-306
9.207:!:0.l06
9.24HO,Clo2
0.12l:!:G .391
173.86.:t1. 7
Eyber (~)
Dewar (2,)
13
258-293
9.50S.:tO.Dlll.
9.2Ij.hO.025
-D.936.tD.051
173.85:21. 7
266-351
7.19510. SSO
8. 977~0 .1.>40
5.9151:1.816
171< .l2.:tl.S
The selected vibra1:ional data. including dnhartD.onici 'ty. arc from Jones et al.
'J
9 ; Jones estima'tes it to lie at
100~lS
em-I.
(8).
all
I"'"
m
sn
.....
The larges't uncertainty in these

Follow-
CO
C
which clea.rly indicate
(I)
The uncertainty in-this assignml!!nt coupled with unknown
anharmonici'ties for the low frequency vibrational modes lead to I'at:her large uncertainties in thl!! therTIldl functions.
ing the argwnents of Jones we estima'te an uncer'tainty of t3.0 cal/(mo1 1<) in S29S'
<~)
::z::
;:
Heat Capa.city a.nd Er:tropy

assignments is for
iii:
o(')
~I"'"
29B
kC!!Il/mol
"
(~)
::0
iii:
-t.Hf
16
(3..)
Ba.ev (~)
i..ca.dbetter
is calculated from the difference between llHfO(g} and tlHfO(t) at the boiling point.
that the Fe-C a>::i",l bond is shorter than the Fe-C equato!'ial bond. Moment of inertia calculations based on the .sdop ted bond
38
2
g cm and 18=1C= 1.01l6765 x 10-37 g em].
The electron diffracrior, study of
distances and angles yield Ip., :: 9,0789116 x 10-
Almenningen et al. (!..Q) is in excellent agt"l!!ement with the adopted data a.lthough a slightly smaller difference between the
This would lead to an insignificant difference in 5
,
298
The thermodynamic functions. including the effects of available vibrational anharmonicities, are c<'!I.lcullJ1t.ed using the.
compu'ter pl."'ogra!:l of McDowell (!..!).

Compared to a harmonic oscillator calculation using the same dat.., the present
identical at 298.15 K. whilE a"t GOOD it the entropy is 0.407 cal/{rnol J<} higher.
r~sults
II\)
c:
."
."
I"'"
axial and equatorial Fe-C bond lengths is indicated.
-0 .. 208
22 .. -413
26 .. 4S4
,.
:z
The uncer't<'!l.inty has been increased above
The adopt:ed molecular structure da.te! a.re from the electron diffraction d"ta of Beagley et al.
-0 .. 482
-0 .. 146
-1 .. 000
-.1. .. 244
8q~605
Ceq-Fe-Ceq
120 Q
112
10g3 cm6
lot
,.
c:..
l.l45!:0 .003 A
corrections h4ve not been JMde but they ar-e expected 'to be well within the stl!lted uncertainty.
5 .. 313
-267.653
-261.922
-268.2.1.4
-268 .. 537
-268.884
l'iO~5'i15
Fe-C-O:: 160 0
c-o
that indicated in 'the table below to account for unccI'tainties in the free energy functions of the liquid and gas.
6 .. 3.22
1'i16.725
202.859
ZOS.9'H
215 .. l39
;:: 1.S060.005 A
below and is based primaT'ily on the d.,.ta of Trautz .snd Badstubner (!) and Baev
7 .. 192
1 .. 268
6.179
186.894
188e348
189 .. 168
1<:J1 .. 158
192 .. 511
fe-C
~2.
x 2 2 :: >::6 10
ali o'the.r~ ::: 0
)tl,2 :: -9.:3
The adopted value of AHfi9S(g) is obtained from AHf2980.)(~) by aedition of the heat of vaporization, b.Hv
;; 9.14.1:1.2
298
kcal/mol. The adopted value of the heat of vapori4:.ation is selected from our third law analysis of the vaporization data
8 .. 154
23<;.637
24ti .. Slb
2U .. 152
244.747
246. ]02
61.278
61.3Z1
x 10 10 ::: -S.6
375
97.3
Heat of Formation
9 .. 614
8 .. 959
4 .. 820
4 .. 300
3 .. 809
Xl 6 '" -11. 9
x '
::: -7.2
1 10
X2 : 6 " -14.1
x 2 10 " -6.9
:1(6,6 :: -7.7
74.3
486
1.83HO.004 A
10 .. 322
],,345
2 .. 906
2 .. ;a'il
2 .. 0941 .. 7[1
3600
3100
3800
fe-Ceq
____
'Xij~
x 1 1 :: -2.2
104.9
100
-1
~ij~
ax
C.s -Fe-C 4X = 160 0
X
Product of 'the Moments of Inertia: lAlaIe = 9.94833
Tr4Utz
LZ9 .. 60Z
135e669
141 .. 1.ft5
l47 .. SZ9
1S3e920
ilZ.036
-113.7+1
474.3
1+29.0
5l.l:2.5
-171. .. 921
-171.960
-i7l.l96
-1
~&i
2013.3
2031.1.0
Bond Distances:
121 .. 05
645.0
-172:.276
-112.010
12:$ .. 114
128 .. 713
618.
383
0 .. 976
19 .. 080
24 .. 3""3
29 .. 731
35 .. 239
U7 .. 9/)9
lOl.Hl
Z0'9.9OS
212.582
215 .. 150
2041. 7
1.>42.8
-153 .. 490
-1
~&i
-1
'1~&.i
2120.7
1
nO"H]
69 .. 701
15 .. 599
Bl ~ 524
87 .. 474
'93 .. 445
190 .. 9H
194 .. 522
'59.988
60 .. 144
60 .. 284
60 .. 409
60.521
61 .. 013
61 .. 014
61 .. 130
6l.183
61.232
uS .. 797
111.623
128.024
lb"il .. :Hl
19QO
::D
40.902
~5 .. 179
48 .. 000
56.318
Sl' .. OOO
57 .. 57)
58 .. 057
5S.1t67
2100
108 .. 488
104 .. 966
UOO
2000
if
ii
90.124
104.966
16oft.OIZ
[Sao
(')
33 .. 3QZ
"\0 .. 1'99
-1' .. 922
-6 .. 434
-3 .. 613
OaOOO
55~~99
Uto
INFINITE
21 .. 112
0 .. 000
H.4tS4
54-.514
1.600
H"-8"...
1000
1300
lItOG
1.500
'V
-(G'-8"...lrr
1.36 .. 913
144 .. 839
151 .. 864
158 .. l16
1200
~~------
195.899
S29B.15 :: 105.0 1 3.0 C41/(lIIo1 K)

Th :: 377 t 3 K (P ::: 1 ann)
Ground State Quantum Weigh't '" 1
_______pWWmm______
""
are
iii:
:z
-I
References
fe(CO),(f.)
3~3l-78.
1.
2.
H.
3.
A. K. Baev, Obshch. Prikl. Khim. tl2.
4.
A. J. Leadbetter and J. E. Spice, Can. J. Chern.
5.
A. G. Gilbl!!rt: and 1<. G. P. Sulz,JM.nn, J. ElectI'Cchem. Soc. 121, 832 (l97i.L).
E.
G. Eyber, Z. Phys. Chern. 141.>A, 1 (1929).
Traun: and W. Badstwbner, Z. lectrokhem.

l~6
li,
799 (1929).
(1970).
~.
(London),
1923 (1959).
~,
7.
J. Dewar and H. O. Jones. hoc. Roy. Soc.
S.
L. H. Jones, R. S. McDowell, M. Goldblatt and B. 1. Swanson, J. Chern. Phys. 2. 2050 (1972) .
558 (1905).
9.
5.
Beagley, D. W. J. Cruicksha.nk, P. M. PindeI', A, G. Robie'tte lind G. H. She1drick. Act"'- Cr-ys't. 325, 737
10.
A. Almenningen, A. Haaland and K. Wahl. Acta Chern, Scand.
11.
R.
~,
CSFEOs
(1~69).
2245 (1969),
r. McDowell, QCPE 11259, Quantum ChemistI'Y Progra:u 'Exchange. Indiana Universit:y, 1974.
...
UI
......
II.)
CO
Co)
l1li
.....
C)
":::r
~
o:::r
GfW ::: 72 .14
(CRYSTAL)
CALCIUM MONOSULFIDE (C.:IS)
tiBia
CALCIUM
ell
fJ
MONOSULFIDE
(CRYSTAL)
CAS
(CAS)
SO
29B.15 ::: 13,5
GFW-72.14
CAS
_H2.8.t 0,7 kCI!Il/llIo1
aHf;?9S 15
0.3 gibbs/mol
:0
_113.1 ~ 0.7 kcallmol
Tm :: (2798J K
:rI
II
i'
,;r
~...
....
...
CD
CD
...,
Heat of l"ormation
T, K
.----gibbs/moi---_
Cpo
S'
-(G"-Hc... )rr
H"-H"DO
200
). )OJ
J.460
9.U8
2'.
13. 52~
I"IFINIT
22.614
14.533
l3.528
11. >40
IIG76)
1 }.'i96
10.<,)21
O~O21
12.071}
13.528
13.''1118
1<;1.519
14.841
2.369
600
ll.t!03
15.821
H... Bl(;o
! 7.785
3.589
't.831
6.090
10.71b
7.1b3
lOO
IDO
')0
SOD
7JO
23.111
tI,)O
Z~.
1)0
l~.
)98
d9lj
-2 .. 151
-1l2s6Z6
-112.82b
INFINITE
1l2~9.e8
-teOM
-113~O69
-ln~lOO
-l12.65"
-Hl.1SI
-111. aHS
2'N1e2a2
122.693
82.015
-113.l01
-113 .. 682
-114 075
- l i l . SSI
-111.446
-ll 0.844
81.504
60.890
-114.362
-llO.168
-lO9.452
-109. a f1
-lO7.6()2
40.128
)".172
30~01 T
26.129
23.()18
o ~OOO
10117
-114~573
l.)OO
2.:1.253
19.b03
8.6'50
1100
LlOO
29.491
20.441
21.248
9.9",<;1
-126.253
-11)3.036
11.259
12.578
13.90b
15.241
-130.186
-1')0.
1 b~ 5 83
17.935
1)1.296
-1.2'9.583
-12'1,,4Z0
-lbb.Hb
-165.141
-165.343
H.b3l
31.b!:l1
11'100
32.671
22.011
22.738
1500
33.')92
23.431
4S8
24.094
?4.1?T
lS.335
2'>.'11<i
26.481
1600
13.460
}t
1700
35.217
1-l00
36.
l~OO
3b.19S
21 )0
31.~o)l
2100
a~6
20.669
2Z.051
21.on
2:1.442
27.54;
26.049
2d.53"{
24.842
24/)1)
13.'154
14.1")41
14.129
l4.22 J
2')00
14.JU>
4).64n
~9.1)
to
26 0 250
27.668
Z'-l.0'iI4
26110
210,J
l4.41.]
14.5JO
41.211
4L.151
29.469
29.91"
30.531
3l.<;I7b
2QllO
14.b~d
31:JO
14.71)
41..199
4).299
30.1(>1
31.170
.noo
2300
3d.18':1
H.d36
)"'.'.62
" ).1')66
..... Kp
-1~9!S
-ll8.06 .,
-129.085
-128.l4t7
131)0
S"b;~tier (~), Mourlot (~). and von Wartenberg (~), all measured the heat of solution of CaS in hydrochloric: acid 501u1.ion,
"-keal/moi----_
&Rt"
&GI"
-130.042
-129.892
-129.739
4131.449
-l.J5.323
Sabatier determined IlHr
::: _26.3+.1.0 kc:al/mol while Mourlot determined Illir?91 " -26,7:t.l.O kcallmol for CaSed -I- 2HCl(]QO
283 S
H 0,aq) ... CaCIZOOO H 0.aq) .. H S(B.q).
We derive AHf?98(CaS.cJ :: -112.71:2.0 kcal/mol and llHf
CCaS,cl :: -:'12.3_~_... P kcaJ/mol
29B
2
2
2
respect:ively, based on the following auxiliary data:
~Hfh8{HCl'100 H 2 0.i1'1.) :: -39.657 kCdl/mol (~-', l'lHf'298(H 2 S,aq} ::: -9.5
keal/mol (~). and lIHf
{CaCl "10G H 0,aq) :: -208.849 kcal/mol '?).
Von Wartenbe'!"'g measurea li.Hl:'293.1S:: _20.6!:O.4 kea:'/mol
29S
2
2
for CaSee) .. 2HCl(3D H 0,aq) ... CaC1 (30 HzO,aq) -I- HZS(g).
We deriv-e llHf
(CaS,e) :: :-L!-_~~_~~_q~_~ ked/mol based (n the following
2
298
2
auxiliary data:
1IIif'29S(HC1.30 H 0,aq) :: -39.3~7 keal/mol (~J, "'Hf29B{H"S,g} :: -1.:.90 kcal/mol (::' !!), a.nd ,',Hf 29S (CaC1 2 30 H 2 0,
2
aq)
-208.33 keul/mol (..).
Our analyses of equilibrium and mass spectrometric studies are given below.
Sourc:e
(6) Nikonov (1961)
,'T) Filipovska (J975)
Rosenquist (1951)
(~) Uno (l9S})
(-g-) Uno (1951)
{rO)Schenck (1933)
(rn Z.!!Iwadzki (1932)
{IT)Zawadzki (1932)
(TI)Sander
(1968)
(n)Berkow~t:z (1963)
<E>Colin Ci al. (964)
en
Method
Vap. -F'iess.
[qui} ibriurn
Equilibrium
Equilibrium
Equilibr>iurn
Equi.l ibrium
Equili.briwn
Equil ibriuUl
Equilibriur.1
Ma.ss Spec:.
Mass Spec.
5'd~
20.411
18.119
-'":Ib.12'.l
16."'96
-95.615
1.,..'H5
-93.236
D.584
~40.doa
814
12.404
ll.363
10.357
9.296
-76.360
S* 344
-H.nl
-67.5,)1
B)
7.485
b.706
CaSk)
C)
CaS (c) +
-oj .100
5eqq6
Se347
D)
Cas(d
-88.389
-tiS.300
~8u.
-lb'h935
-164.523
-164.108
-163.691
-5d.111!
-103.213
-';4.3::)3
't.751
-1602.853
-50.,1.14
1t.2Q3
-162.1t3~
-4!.l.67~
34~a94
-161.610
36.361
-l61eZOb
-)1.052
-32.164
i..lJO-- -1"4-. Y'fU- -- --';2; ~61.--- --)O:Y4-6- - -----33:43T - - :'Y6o-f.-5io -- - --:'''1 ~3-5-4
--
__ ht.n
3.228
2.792
1.)81
A)
dRe<.!ctions:
b 6S
lIS
298
Songe
14
1019
1031
1173
925
1124
1173
1173
1400
1709
1849
;/J
La
170'"'1598
1373
1026
1348
1393
1393
1650
{2nd law} - lIS
Equ-iHo-n
-.
':: CaOed
-I-
II
1. 06:':.0.1
1. 01:':.0.2
0.18
0,03
15
12
Lqu3tion
Equation
~. ~.:!.
10
10
0.5
7. 3.:1 3.2
-0. 95.:!.5
-2.8!.0.3
-11. 8:':.2.0
M-ir
! (kcal/mol>
29S
2nd law
3rd law
298 c
(CaS .c)
kC<ll/mol
l~r.O
- 8 8-:-9~-:rO-
lS . 6!(J. 1
lS.4:!c0,3
1'1,3
-2:'<.02
-51. 2"!.C ,8
1~ .14
5
14.02tO.S
114.0411. 0
-23.0611. 0
-58.011,0
=-fT2"-::-g'"ET:""IT
=:t. . .f3"-::-3"E2.o
to.
-1l3.01fO.8
=IY7-::-8~
::"-fTI-:-gll-~1-~ 0
-76.3~:.:.2
_5E.8~1.6
':-10-3.-7"1--4-
25/,.0616,5
17.3+.0.5
255.2:t.L9
22. 3=0.5
212.5!10
22. 0 ~:<'. 0
=-[O-3~~
-1 . 4.:1 4 . 0
CaS(C}" 3CaS0 {c) = 4CaOCc} .. IIS02(?')

4
CaS(d
C"(g)"'" 5(g)
G)
CaS{c)
t)
::: CaO(c)
g5b~S/mOl
- 2155
CaS(e):: CaS{g)
6Hf
os"
No. of
Points
-117.914
-1I4. 04!.Q.6
-116.3:tt:
(')
3S(g) :: C,d?,) "'" LS (g)

2
-I-
::x::
:: CaSO/j(c)
29S
(3rd law)
c 3rcl law IlHr
298
l>
en
is used to derive llHf Z9S (CaS,c)
nLay have an uncertainty of O.S kcal/mol sinc(! the JANAf free ~nrgy functions are partially
298
based on the es"timated Cp"d<lta {a.bove 300 to.
The results of the r.--.ajority of the eguilibriuIT: st<Jdies, (!., ~, ~, LQ., Q, ~),
The calculated 3r-d-law D.Hr
are in very gOOd agreement with !.he hea-r of solution (1, 2, 3) studies within combined experimental errors.
The mass
(D_, ~) tire r.ot I!S reLiable in ~ondt!n~ed phase equilibrium as they are in gaS ph.'St:' ec,uilibrimn (~!)
spectrometric studies
A weighted averuge, tJHf 298 (CaS,e J :: -] 13 .1:t0. 7 kcal/mol is adopted in the tabu1~tion.
Heat Capacity and.
rn~
Anderson (L~) me.;lsu:--ed the low tempel'ature hedt capacities of CaS(c) from 56.1 _ 294.9 K in ar. iso"thCT"TIldl calo!'llIlt!t!:!!',
We
= 1.192
have smoothed hi.s CpDcata by a polynomial curve fitting technique and obtain 5"298 :: 13.5!0,3 gibbs/mol
Tht! C y "
gibbs/mol.
The value of 5
:is calculated l'rolD the combination of Debye and Einstein functions
50
values ebove 300 K ar"e stimated by graphical e>.:trB.poll'ltiop C01!'Oined with a variant of method B
OIl.
(]..i).
Melting Data
The melting pain"! of CaS(c) is given a.s 252S D C (.!2.).
References
~~,
1.
M. Sabatie:r-. Ann. Chim. Fhys.
2.
M. A. MOUl'lot, Ann. Chim. Phys.
3.
H.
5 (188ll.
:!2.,
von i>Jartcnberg, Z. Anorg. Chern.
510 (1899).
?_~?,
135
{191j3~.
u. S. Nat. Bur. Stand. Tech. Note 270-3, 1968.
Dec. 31, 1971;
Sept., 30, 1977
5.
U. S. Nat. Bur. St:and. Tech. Note 270-6, 197].
6.
B, P. Nikonov I::nd N. G. Ot1l1akhova, Zhur. Th. Khi.m,
7.
N. J. filipovska and H. B. Bell, Bull. Soc. Chim. Beogract
8.
T. Rosenquist, J,
S.
T. Uno,
Metals~.
retsu-to~Hagane~,
1491j (1961).
~,
499 (197$).
538 (1951).
(1951); data "taken from Chern. Abstr.:'?, 2382 (1952).
10,
R. Schenck and F. Hammerschmid"t, Z. Anorg. Chell'..
11.
J. Zawadzk:l.. Z, Anorg. A11gell'.. Chern.
r.
~~.
~,
~,
305 (1933).
180 (1932).
Sander and G. W. Healy, Trans. Met. Soc. AIME
~?,
12.
L.
13.
14.
J. Berkowitz ar.d J. R, Marquart, J. Chern. Phys. 2!, 275 (1963).

R. Colin, P. Goldfinger, and M. Jeunehomme, Trans, farDday Soc. .Q. 306 (1964),
15.
C. T.
16.
0. Kubasehewski, E. L. Evans, and C. B. Alcock, "Mettalurgl.cal Thermochcwistry," F ergarr.on Press, oxford, 1957.
Am~el'son,
J. Arner. Chern. Soc,
~l.
17.
R. Juza and K. Bliizen, Z. Physik. Chem,
16.
JANAT Thermochemiciil Tables:
1039 (1968).
476 Cl931).
(Frankfurt)
.!2.
87 (1958l.
CaSCg) 9-30-77; H S{g) 6-30-77,

2
CAS
-t
l>
CALCIUM MONOSULrIOE (CaS)
CALCIUM
( IDE A L
MONOSULFIDE
( CAS)
CAS
~---pbbs!mol---_
!;'
O~OOO
.00
I~FINnE
1.076
7.826
Ii ~318
0....
4., ~ZOl
52~n7
56 0 3H
T. "
200
2'.
'0.
'0.
.0.
'0.
800
'CO
j1
<
!i!-
...
57.238
57.958
2.bQ4
66. t36
5.213
6.117
HOO
1200
1300
1:.00
1500
9 .. 251
9.489
9.801
10.192
10.651
61.010
67.825
6B.596
69s3H.
10s055
60.560
bl.132
bl.677
62.197
62.697
7.095
8.031
8.995
1600
1700
1800
1900
2000
11.163
2100
14.785
75.417
H OJ3
2'500
13.704
14.06'1
14 .. 359
14 .. 574
145115
3,90
65.aO).
bb.201
66.60 ..
7&~631
6b.991
2600
14.789
11~210
lit~a.tH
14.16&
14 .. &81
llteS?4
77 ~ 168
7tss306
789823
19.319
67.375
61.150
68.117
68.471
6B.831
14.43&
1"'.279
14.110
130934
13.754
79.795
SOcZ51
81l.b87
81e100
81.507
&9.177
69.5[b
69.848
13~ 575
13.398
13 .. 226
13c059
12.9QO
9l~1j92
3700
3900
:1900
10000
82.2&2
82.b17
Ble'958
133.287
4100
4200
430D
4400
04500
12. 147
12.003
12.466
12.33ij
12.211
36QO
:D
61.578
62.941
56.525
3.488
4.)78
.noo
41
:""
29~5"'O
2:9.533
28.643
21.924
58 .. b5b
3400
3500
"13
OOOO
0.015
0.862
1.7l8
59.324
59.9'56
3100
1200
::r
55 .. 564
55.894
65.183
2900
3000
4600
470D
4800
4900
5000
11.891
11.904
11.718
5100
5200
5300
'!14M
5500
5600
5100
5800
5'100
6000
12.103
11.997
728
30 .. 028
29& 831
55.56'0
64. tZ9
11.104
12.252
12.181
13.210
Z:9~
55.564
9.091
"00
2800
(')
8 .. 869
&UI"
55.615
58.049
59.980
8.92 ...
8.992
2100
'<
SsS07
-2 .. 237
-l .. 539
-0.795
9"
l400
"::r
!III
6.325
8.580
9.721
62&601
H"-8_
1000
ZZOO
!'-
-(G"-Ho. .)/T'
Co'
70s 158
71.451
72.13&
63.119
63.646
64.0<nl
64.5)9
765
Los "
29.121
25 .. 987
22 .. 003
liil.219
JfIIflNETE
18 .. 148
13.Z2:1
lIt.428
-1~81J3
10.954
-4 G 788
7 .. 622
4 .. 389
0.061
-1.509
-3.039
-It. 52!
-5a8Q6
-laOSO
-BaclS
-9 .. 496
el'
Xll.+
-56.191j.
{~-'
~2"a0lt4
(~)
'n
In
-13a355
-2 .. 716-ls37Q
-0.018
0.166
0.664
0.898
1 ~OSl
le185
Source
c 3rd law 6J-1r
25.571
-25~173
21.051
28.52:9
3J.OOZ
31.466
0 ... 98
08420
He", t Capacity and Entropy
-23.862
-23.4-67
-5e920
-5.188
-~~ 472
~3~ 11Z
32.916
34.352
35.772
31.114
38.S58
70.B02
71.101
11.405
71.697
7l.9Bl
39a925
41.213
-23.103
-n.112
-22.419
-22.Ub
-22.016
-2.40lJ
-1..151
-1.099
-0.455
0.182
1 1101
0.120
0.073
0.029
-0.011
43.919
-21.850
-21.131
-21.659
-ll.63<;
4~6216
-ll.o~O
0.814
1.442
2.067
2.690
3.314
-0.049
-0.085
-0.119
-0.151
-0.181
72.202
72.5Jb
72.804
13.066
130323
it6.499
it7~ 7b6
496020
50.260
51.487
-2:1.13.2
-21.85"t
-22.,).25
-22d43
-22.510
3s~O
210
-0.238
-O.2boft
"0. Z~D
-0.314
73.515
73.821
52.703
53.908
55.103
56.l88
-22.Hll
7~.Ob3
74.31)0
N.S32
11.631
11.562
11.491
11.it26
11.365
86.256
86.481
86~ 701
86.9Bi
81.12':'
75.-"17
15.628
11 sJ09
1l.256
11.207
lis161
116119
87,]28
87.528
81.723
679914
7it.15'1
H.'M)
1S~202
15~8J5
76.038
16& 238
76.434
76.621
42. bOlt
4s568
5.198
5 .. 834
6.475
-23.118
-23.580
-24.024
-24.508
1.123
7.718
8.440
9.111
9.793
58.632
59~ 792
60 944
62.090
-&3.230
-25.032
-25.59"
-26.192
-26.824
10 .. 485
H.l1:16
11 ~ 899
12.62)
-27.':'86
1l~360
-&4.363
65.491
66.UIt
67.731
618.847
-28.180
-20.900
-29.b41
-30.41.1
-31.2LO
1<1>c108
51~464
14~a71
Colin (l96 L
[330]
[1. 5]
[0.0006J
[330]
[1.5]
(2.3864)
[0.16666J
[0.000605]
[409 04J
[O.SlIl]
2.3864
0.16666
Q.000605
409.0 ..
O.BIB
"Ractions:
O~
-O~
~O.B8
A)
b 6S :: t.S?9B{2nd law) -
2058-2319
2.13313
1709-1962
0.22
c:...
n.S
29B
Gibbs/Jl'ol
6Hr
29E
2nd law
I (kcal/mol)
2 a. 3 S ~ 7 . S
22.37
lIHf
3rd la.w
c
298
Kcal/rnol
2:?, 32t.1. 6
2S
21.
29.3H2
97~2
72~1.
D
0
78.6:!:2
78.91:2
'TI
-I
::E:
m
::xl
iii:
o(")
::E:
)II
(CaS,g)
Electronic levels (Too' lind vibrational -rotational constants for the obstorved states are from the optical study of Blues
all.d Barrow (~).
)II
iii:
(5
(3rd law)
29B
= CaS(g) " S(g)
is used to derive ll,Hf
29B
"b
Range T IK
Mass Spec
Ca(g)" S2(g)
No. of
Points
~~ilctione.
Mass Spec
(2) Marquart (l9f;7)
0.3""9
-3~OfJ6
70.1091
(1)
1.329
1.169
0.284
0.225
1Od73
[0.0006J
[0.137]
1519"'.41;
Method
0.~.83
721
[0.137)
:: 27.91.5 kcal/mol obtl:lined by l1il1s (.) in d

298
recent critical compil.'!Ition.
Using a~xiliat'y JANAf data (~) and a recommended value for D3(S2,g) :: lOO.S9:tQ,Ol kcal/mol {::},
calcullii.e D3(CaS ,g) = 78. h2 kCl!l/mol.
-6~669
-2~.
1. 76
(2.63J
[2.63]
value is intermediate bf:.tween t.Hf Z98 :: 32 kcal/w.ol oD1:t1inl!!d by NBS (.) and lll-:f
-8 .. l23
-7.4017
-2~s2B2
-1
~~.l...-EP-
462.23
The adopted value for the heat of formation, 6Hf 298 (CaS,g) :: 29.54i2 J<:cal/mol, is ba.sed or. the Knudsen mass spectrcmetric
The two independent: studies arc in very good agreement and we have adopted the average value.
OUI'
1.3$3
1 .. 462
-1
:e~
0.OOO8J7
[7200. ]
1~291.
1.531
1.510
-1
~~
studies ar.alyzed below.
-25~b-JZ
-9.02 Ii
0.17667
)II
1.025
0.891
0.71311
0.617
-10.697
~. em-I
2.3178
Heat of ForfM.tion
-9 0854
-12 .. "33
-1 L.. 557
~~~-
[6800,J
[l~QOQ.
Alr+
cl'
Si
0.0
','
(l, ::)
-27.36b
-Zth965
-2b.53b
-26.089
80.0,25
88~lO2
9.015
8.1336
8so96
CAS
lIHf298 15 :: 29 51< 2.0 kC.51/mol
-1
i~
State
18.371
19.760
2l.1d2
22.630
Z4.J95
65~
8~.
9.Z21b
72.11<
r:lectT'onic and Molecular Constants

Source
.l.GI"
-10.705
-1). .. 910
11+.139
85.1;2
8".i.2<H
65.543
as.787
11.533
GFW
lIHfg :: 29.73 2.0 kcal/mol
Syn'J!lI!!'try Number :: 1
8.600
8.;54
-"S.B5
-28.051
-21.732
604.96,"
8lJ."'89
11.036
12.861
12.465
12.020
(IDEAL GAS)
2 kcal/mol
1:
12.126
13.269
14.467
1.5.719
17.021
72.812'
13.481
83.601
83.909
84.204
9~994
V.Zen
2th 724
78. i
5 298 15 :: 55.564 .t. 0.10 gibbs/mol
_....
GFW=72.14
GAS)
DO ::
Other leW-lying electronic states and their vibrational-rotation",-l constants are estimated in isocc.mrigura-
tiona.l groups by analogy with G/:LO (~) and f:"'orn trends observed in the kno;.,-n states of the other 1!1kalinEl-earth oxides and
sulfides (~),
Uncertainty in the energy and constants for the eS1-imated states may contribute as much as 2-3 gibbs/mol to
SO at 3000 K.
The molecular constants have been corrected to the na'tllrl!l isotopic abund~1nces.
are calculated usin first order anharmonic corrections i.o
Q~
and
Q~
in the
pClr'~ition
The thermodynamic functions
function Q ::
QtiQ~Q~gieXp(~c2(: i
/T ).
i!
m
jI)
03
.....
CD
...,
CO
~~f(!r{!nces
3...
R. Colin, P. Goldfinger, CLnd H. JeuneholnITll!!, Trans. Faraday Soc. ,.2., 306 (1964).
2.
J. R. Marquart and J.
3.
R. C. Blues and R. F. Barrolol, Trans. Faraday Soc. ..... 646 (959).
Berkowitz, J. Chern.
Phys.~.
en
293 (1963).
II JANAF
Thermochemical Tl!bles:
Ca(g}. 12-31-68; SeE), 6-30-71; S2(g), 12-31-6:"; BaOeg), srC(g},
CaO(g), 12-31-7~; BeS(g), MgS(g), SrS(g), BaS(g), 9-30-77.
c:
6~30-7!i;
BeO(g),
MgO(g),
5.
U.S, Nat. Bur. Stand. Tech. Note 270-6, 1971.
6.
K. C. Mills, "Thermodynamic Datd for Inol'ganic Sulphides, Selenides, and Telluridof's," Butters....,or1.h~, London, 1971.4..
."
."
!:
-1).362
-0.3S"t
-0.406
-I
-o.4Z~
-0."9
-0 ... 10
-0.491
-0.511
-0.531
-0.551
-0.510
15 .. 6145
~O.590
16e433
17 .. 233
-0.628
-0 .. 609
Sept. 30, 1977
CAS
9
~
...
.............
fD
Oil
~
"Ill
~
~
DLUTE..RIUH CHLORIDE (OCl)
GFW = 37.11671
(IDEAL GAS)
till
DEUTERIUM
(IDEAL
Iil
.!if
~
~
:z
?
...
~
...,
CHLORIDE
GAS)
(DeL)
Cpo
S'
o~ooo
'.00,0
lOO
609158
6 .. 961
6 .. 972
3'80436
43..259
"i6 .. O.ttO
2eo
2'.
-(G'-JI"_){T
INFINITE
52 .. 231.
'116 .. 671
46 .. 0"\0
-2 .. 070
-f. .. 379
-0 .. 66"
0.000
600HZ
1i6 .. 01J3
1.028
7 .. 149
... 8 .. 095
46 .. o"o
46 .. 314
01:19 .. 615
46 .. 034
1.. "21
bOO
1 .. 316
1 .. 501
50 .. 993
52 .. 13$
51 .. 148
'!-.tt .. 063
5 It .. 898
<\7 a O\OZO
408 ... 01'"
"i8 .. 593
10<;1 .. 151
49 .. 685
2 .. 1'i4
55.666
5f .. ]1'\!
50 .. 19411
50 .. 680
51..t ... 1t
51 .. S88
BOO
900
lOOC
1 .. 682
000
12Ce
1300
""CO
8 .. 130
S .. 2oftlt
8 .. 3<\]
8 .. lt29
15GO
d~504
51 .. 664
51: .. .2oft8
lbce
noo
8 .. 510
8 .. 628
58 .. 199
5<;. .. 32.0
7.850
7 .. 999
51~Q41
18Ce
8~680
59~815
l<~Ce
S .. 121
8 .. 168
60 .. 296
60.734
8 .. 806
a .. 8oftL
8 .. 872
8 .. 901
8 .. tJ28
61.163
6l .. '5H
61 .. 961
62 .. 346
62 .. 109
8 .. Cil53
1000
nco
2200
nco
2400
2500
260C
21CO
28Ce
2900
3000
8 .. Cil98
t3~ C60
63a398
63 .. 125
9 .. 01'9
6~,,04'tl
9 .. 0)9
61., .. 348
8 .. tJ76
-22 .. 259
-22 .. 245
-22 .. 265
-22 .. :UO
[26.9]
5.1793
[0.1121J
684.6
[26.9]
1. 555
[0.1121)
77525
211Li.1
[26.9]
4.9605
[O.l12'1J
2.143
2 .. 660
1 .. '5'52
2 .. "53
References
55 .. 113
55 .. 468
!)5 .. 153
56.030
56 .. 299
56 .. 560
56 .. 815
18e 999
l'il .. MS
20 .. 1"
21 .. 695
22 .. S9a
-22 .. 085
-22 .. 901
-22 .. 918
-22 .. 937
-22 .. 957
54t",81Q
35 .. 40'9
36 .. 3)04,
-.21 .. <u3
-23 .. 457
60 .. 161
60 .. 336
60 .. 507
60 .. 6"1S
60 .. 8"0
31 .. 2&1
.33 .. 168
39 .. 111
<litO. 041
40 .. 9"18
-23 .. 502
-23 .. 548
-23 .. 595
-23 .. 6403
-23 .. 691
9 .. 328
9 .. 339
9 .. 350
9 .. 360
9 .. 371
6 .... 221
69 .. 402
6'9 .. 580
61 ... 003
61 .. 163
61 .. 320
61 ... 415
61 .. 621
"'1 .. 910
42 .. 6"',
-23.HO
-23 .. 189
-21.839
-23eS89
-23 .. 93'i1
'9 .. 382
9 .. 392
9.I;Q2
9.413
9 .... 23
7(1 .. 096
1C .. 262
7( ..... 25
10 .. 586
le .. "44
bOCe
2199.0
75520
-25 .. 559
-2'5 .. 68'9
-25 .. 816
-25 .. 946
-26 .. 015
68 .. 261
68 ... 461
68 .. 656
68 .. 84108
M .. 016
5100
SdCe
59CO
75160
vlIt
c'n
1.2 145
-22 .. 822
-22.83)
-22 .. 645
-12 .. eS7
-22 .. 611
9.211
9 .. 283
9 .. 294
9 .. 3C6
9.311
5&00
!'.e~
0.1121
.In
1"1> .. 556
15.439
16 .. 3204,
11 .. 213
18.105
541 .. 232
54.556
The vibrational ,lnd rotational constants at the respective electronic levels were taken from Rosen (~) and were. adjusted
37
3S
'" 75,4% and C1
= 24.6\,
weights
'!},
and current JANAF reference states for the elements.
(')
::z::
3.
B. Rosen, "Spectroscopic Data Relative to Diatomic Molecules," Pergamon Press, Oxfor~, 1970.
4.
S. Abramowitz ct al.. U.S. Na.tl. Bur. Std . Rept. 10904, 239, July, 1972,
~.
CODATA Task Group on Fundament.!!.l Const4nts, CODATA Bulletin
6.
IUPAC Commission on Atomic Weights, Pure and Applied Chem
1 .. 793
-23eHZ
-27 .. 41045
-21 .. H~
-.Z7 ... 565

-27.685
-27 .. 802
-21 .. 9.20
-28,,036
-26 .. 152
-Z8 .. 26}
-28.318
-26.492
1 .. \10
10384
1 ... 159
1 .. 249
10229
-Z9~663
1 .. 158
1 .. 141
l .. U5
leUO
1 .. 095
-2"' .. 089
-29 ... 863
-Z .... 138
-24 .. 187
-ZfiI .. 'il64
-Z9 .. 166
-30 .. 061.
1.. 494
1 .. 4.5
1 ... 431
-29 ... 249

-29 .. 31.55
-29.459
-29 .. 560
46.. 466
-t
1 ... 525
1 .. 269
49 .. "01
,.m
(1974).
1 .. 666
1 .. 62:8
-29 ... 14104
46&
ti., December, 1973.

.:t2., 75 (1976); .:!2.. Sa9
1 .. 592
I .. S5a
-29 .. C39
62 .. 212
62 ... 35)
~
m
"B2 (l960).
1 .. 749
1 .. 706
103.3S
1. .. 312
1 .. 290
61 .. 176
61 ... 92"
2.,
1 .. 892
1 ... 841
-l8.603
-26.. 71)
-23..023
-28 .. 931
t2 .. O,~
50 .. 3"9
to e1
2 .. 2Q3
2 .. Ul
2 .. 065
2 .. 003
1 .. 946
-H.U8
-23 .. 213
-.23,,251
-23 .. 989
-24 .. 039
-26 .. 203
-26 .. 330
-26 .. 1;56
-.l6 .. 583
-:26 .. 709
-26 .. 83+
-26 .. 9'.58
-27.081
-27 .. 2')2
-27 .. 325
see
<\ .. 813
<\ .. 01
4 .. 1u
The he4t of fO"l"'m4t:ion was calculated from the selected value of lIHf
of HCl (g) given by JANAl" (p. 'the appropriate
29B
thermal fUllctions (sce H2 , D2 , DCI t.s.bles, and ReI {;U) 4nd zero point energies. The zero point energies of H2 (g) dlnd D2 fg)
are taken from lierzberg and Monfile
,~).
The zero point ener'gies of HC1(g) and DC1{g), including the Dunham. cOI"'rect:ion, were
calcula'ted from the !:"Iole.cular constants taken frol:'! Rosen (1),
G. Herzberg and A. Monfils, J. Mol. Spect:rosc.
-22 .. 918
-23 .. 002
-23 .. 021
-23 .. 053
-23 .. 082
41 .. 521
5 .. 8n
5 .. 263
Heat of Formation (Provisional-evaluation incomplete)
2.
2.3 .. 50]
"'3 ... 718

"'4 .. 11,
1\0'5 .. 650
8 .. '54
1 .. 381
6 .. 500
2 .. 363
2 .. 219
25.. 318
26 .. 228
21 .. 139
-23~310
I.O .. l91
JANAf Thermochemica.l Tables. 2nd Edition, NSRDS-NBS 37, June, 1971.
51 .. 540
57 .. 769
57 .. 993
24 .. 409
16 .. 101
12 .. 640
1.
51 .. 063
57 .. 304
6Q .. 927
11 .. 9l2
1.2 .. 8Cl
1l .. 618
1l.067
-23 .. 289
-.23 .. 329
5sec
cm-
5.44411
The NationAl Bureau of Stand4rds prepared this table (~) by critic.!!.l analysis of data existing if!. 1972. Using DlOleculdr
constants a.nd 6Hf o selected by NBS (~), we reca.lculate the table in term...s of 1973 fundamental ConstantS (~), 1975 atomic
t5 .. 212
E5 .. 483
tSa 7 ... 8
M .. ns
~i
3 .. -\01
3 .. ,(18
3 .. 05'5
2 .. ~10
2 .. 1'7'
32 .. 640
33. 56~
].<\ .. 485
5400
-24 ... '00

-25 .. 031
-2:5 .. 165
-2'5 .. 296
-25 .. 427
59 .. 231
59 .. 429
5C"f .. 6U
59 .. 802
59 .. 983
Sloe
crn-
26.90
-22 .. 169
-22 .. 780
-22 .. 191
-22 .. 801
-22 .. 8lt
61 .. 198
61.'UO
61.631
61 .. 850
68 .. 058
5lCO
5200
~~,
2144.0
10 .. 201
52 .. 420
52 .. 810
53 .. 166
53 .. 5"'7
53 .. 896
9 .. 209
9 .. 222
9.235
9 .. 247
9 .. 259
490(:
500(]
-1
~~
J .. a45
3 .. '09
28 .. 0531
28 .. 961
29.. sn
30 .. 801
:n .. 120
41(10
4800
!Ii
Xl!:"
INFINITE
49 .. U'l
2'\ .. 8:25
1.6 .. &09
-241 .. 223
-2"' .. 361
-24.497
-2-\ .. 632
-24 .. 761'
58 .. 212
5d .... Z6
58 .. 636
58 .. 840
59 .. 0"1
46(:0
-1
i~
-22 .. 145
-Z2:.758
-22 .. 115
-l2~ 132
66 .. 005
6b .. lS5
66 .. 500
66 .. 138
t6 .. 'II1l
4300
44C(:
4500
-22 .. 259
-22 .. 485
-22 .. 118
-22 .. '932
State
.... 1\.
-22 .. 696
3 .. 6"
"1 .. 420
5 .. 213
9 .. 1549.169
9 .. 183
~ .. 1.96
",aco
CL D
D.D5 kcallmol
6 .. 020
6 .. 838
1 .. 668
8 .. 501
9.353
2 .. 86S
9 .. 1.40
4Zee
.t
-23 .. 484
-23 .. 643
-.ll .. 794
-23 .. 940,
-24 .. 083
36CO
3800
39(0
40CC
AGI'
61t .. '932
64~6
0.05 kc:allmol
-22 .. 508
-22 .. 562
-22 .. 601
-22 .. 6"'4
-22 .. 612
31CC
nee
:!:
-22 .. 936
-23 .. 1141
-;13 .. 316
3-9CO
35tC
32(0
_22.26
6Hf298.l5 :: -22.31
-22 .. 3U
-22.316
-22 .. 444
5Z .. 013
0 .. 013
0 .. 11.2
k<ol/....
6Hl"
9",058
9 .. 075
9 .. 092
9 .. 109
9 .. 125
.HOG
aHf"O :;
0.05 kcal/m.ol
Electronic States and Molecula.r Cons"tants
W-tr'_
300
400
0<0
no
:!.
8298.15 = ~6.a~ gibbs/mol

Symmetry Number " 1
-------p~MN------~
T, K
D'O " 103.35
CLD
GFW=37.4671
1.,HO
10.1.92
1.115
,.
~,
July )1, 1972 (NBS); June. 30, 1977
CLD
CHLORINE MONOFLUORIDE (Cl:)
CHLORINE
(IDEAL
MONOFLUORIDE
GAS)
(eLF)
eLF
GFW=5lJ,lJ514
(lDr.AL GAS)
Grw "" S4. 4514
DO!! 58.98 .t 0.5 kcal/mol
fl.Hfg
5298.15 '" b2.062 gibbs/mol
hHf 298 . 1S
Symmetry NUlIlber " 1
_ _ _ _ gl*'DIOI _ _ _
T, K
..
<
,.,
,
ICO
,eo
400
seo
Cp"
S"
86513
OeOOO
-12.020
-1.2.311
52 .. 062
52 .. 369
52 .. 959
O.. OH
0 .. 602
1.623
-12 .. 0l0
-1.2 .. 032
-12 .. 0]9
-12 .. 319
2 .. "66
3 .. 324
" .. 1'93
5 .. 069
5 .. 952
-12 .. 0"'6
6l .. l86
53.631
54.315
54 .. 983
'55.623
56 .. 23'"
-12 .. 060
-12 .. 065
-13 .. 114
1e.635
4 .. 008
J .. 538
3 .. 172
2 .. 8J9
56 .. 8H
57.365
51 .. 888
58 .. 386
58 .. 860
6 .. 839
7 .. 130
8 .. 62!1
9 .. !I22
lO.. 422
-12 .. 0MI
-12 .. 013
-12 .. 011
-12 .. 082
-lZ.08'l
-13 .. 285
-13 .. 395
-13 .. 505
-13.615
-13 .. 124
2 .. 639
2 .. "40
2.210
2 .. 125
2 .. 0GO
59 .. 313
59 .. 746
60.160
6O.5S7
60.918
H.324
12~ 228
14 .. 042
1<\1~ 953
-12 .. 092
-12.096
-12 .. IO~
-12 .. 106
-12clll
-13 .. 833
-13.941
-14.0'50
-1" .. 151
-14 .. 26b
61.305
61.658
61 .. 9'99
61 .. 3Z1
62.645
15 .. 665
16 .. 780
17 .. 699
18 .. 621
19$51:18
-12.115
-12c1l9
-12.122
-12 .. 122
-12.120
-14.31<1
-14 .. 5&8
-14 .. 695
-14 .. 802
62 .. 953
63.252
63 .. 5~1
63 .. 823
20.. 41H
21 .. 422
22 .. 172
23.. 131
24c301
-12 .. 113
-12.102
-12.083
-12.055
-lZ.Ol'l
-14 .. 909
-15 .. 011
-15 .. 125
-LS .. 235
-15 .. 30\6
1 .. 253
1 .. 216
1 .. L81
&.. 1<\18
25 .. 2~1
26 .. 306
21 .. 336
.28 .. 3~O
-ll .. 964
-11..896
-U .. 809
-11.699
-1L.56/;
-15 .. 457
-15 .. 5H
-15 .. MI7
-1'5 .. e05
-150 .. 929
1 .. 090
-11.400
-1l.205
-lO.9H
-10 .. 105
-10 .. 395
-16 .. 055
-16 .. 18 7
-16.326
-16 .. 469
-10 .. 041
-9.b40
-9.l90
-8 .. 690
-8.138
-16 .. 782
-16 .. 951
-17.131
-11.319
0 .. 895
0 .. 882
0 .. 811
0 .. 860
-1.1 .. 523
0.851
-7.532
-6.813
-6.162
-5 .. 398
-"1.582
-Ha138
-17 .. 966
-18 .. 211
-l.8 .. 468
-)8 .. '44
0.843
0 .. 815
0 .. 829
0 .. 824
-3 .. 7l~
-19 .. 034
0 .. 816
-19 .. 343
0 .. 813
0 .. 8L1
0 .. 8l0
0 .. 810
'54 .. 375
5& .. 20'5
51oH2
59.064
60 .. 224
1100
tHe
8 .. 893
8 .. '129
1300
HOC!
PJ .. Q6Q
8"Q86
15VO
9 .. 010
63 .. 031
63 .. 807
,flo.523
65.188
65 .. 8C8
16(0
uce
9 .. 012
9 .. 052
66.391
6(h 'iI 39
l!lIce
67.457
1900
9 .. 012
9 .. 0CilZ
61.256
61 .. 948
loce
9 .. lt4
48.415
21CO
2200
9~
Jla
9. i67
'1 .. 202
9 .. 24'5
9 .. 2'99
b8aB60
641 4 28b
Ma694
9 .. 31,6
H.SH
71.18b
71.'531
2'50(;
2000
2100
2800
2900
3000
3100
32CC
:nGC
3400
350C
3bO(
Hee
3800
3900
4QCC
52 .. 148
13~
1.34
"U
::r
420e
'<
4300
440C
450
46ee
/I
4600
.900
5000
!II
::r
[3
::II
noo
III
'SICQ
5200
sltoe
:"
...
lit
If
<
:"
53CO
5300
9.44'1
9 .. 550
9 .. 612
9 .. 818
7(.086
lC.465
B.8bS
12.19CJ
9 .. 989
10 .. 189
lO .. "ll
10 .. 671
10.9f;9
72.5ll
72.843
73.160
13.475
73.189
U .. 2'H
11 .. 650
ll .. 037
12 .. 4'56
[2 .. 902
14 .. 102
1"~41 7
13 .. 315
13 .. 870
1 ... 384
H .. 914
15 .. 4'!)4
15 .. 696
10.0ZIj
16.356
lS .. 9C)Q
lc .. 51t6
17.0fle
11 .. &21
14~712
15 .. 0'50
15 .. 311
11'14693
11.034
11 .. 390
71 s 130
1BsOS~
18e13Q
18 .. 442
78.603
18~63'S
7~s16T
IIJe1l5
19.5&5
19 .. 984
20e310
80 .. 212
&0 .. 642
59CO
20 .. 120
21 .. 034
21 .. 111
21 .. 549
6000
2l .. 7tt9
5600
'HOC
'5800
-12 .. 0511
-12~.OSb
-11 .. 998
-12.~91
-12 .. 612
-12 .. 726
-12 .. 639
-12 .. 951
-[3 .. 062
9 .. 018
6.828
5 .. 512
3
A TI
64 .. 096
64 .. 363
6oCt .. 623
6".817
65 .. 125
65.366
29 .. 412
3Q .. 5.85
65 .. 606
65.840
66 .. 070
66 .. 296
66 .. 519
'H .. 112
J2. .. 'Hb
34 .. Ul
35 .. 4(:8
66 .. 739
66 .. '956
36 .. 722
38e Oa4
IH.IH
39 .. 41107
40 .. 961
19 .. 533
19s902
81 .. 012
81 .. 382
11 .. 750
8Zsl,16
82.480
67.383
67 .. 594
61 ~a03
6aGOl!
68 .. 217
684422
68 .. e:Z6
42 .. 480
44~O52
45 .. 680
47 .. 361
49 .. 0<;1
'50 .. 885
68 .. 829
69.031
69.233
69sltH
69 .. 634
'52. 12ft
54 .. 612
56 .. 546
58 .. 524
60 .. 542
69c814
lOGO]]
10 .. 232
lOG"3l
10 .. 628
62 .. 591
6,. .. 685
66 .. 802
68 .. 946
n .. B!
-2.802:
-1 .. 843
-0.842
0 .. 199
1 .. 216
2.)85
3 .. 524
4.687
5 .. 810
-1.4 .. 48L
-16 .. 621
-19 .. 672
-20 .. 011
-20 .. 381
-20 .. 766
-Zla 111
-21 .. 592
-22 .. 036
-22 .. 1096
eLF
0.1 kcallmol
C
i
cm- 1
-1
18721
-1
~~
~~
-1
~~
Ee~
784.49
6.201
0.51409
0.004329
1.6281
:ll2,74
2.207
0.37026
0.01390
1.92
Si
Heat of rormation
c...
The selected value, lIHf 29S (CIF) = -l7.02~O.1 kcal/rnol, is based on spectl'oscopic data.
Three studies of the visible
absorption bands of CIF, by Wahrhaftig (1). by Schmitz and Schumacher (2). and
Stricker (3) agl"ee in indicating a band
:t>
convergence limit at 21,514-!lG em-I.
:t>
A.s~ignment
choice.
Cl(2?~/2}
of this limit to
tion th:re~hold for Clf reported by Dibeler et 031.
) is su;ported by the dissociative ioniza-
...
('!) whose ion-pair threshold,
l'eassigned to a hot band, corroborates this
fror:! this assignment it follows that DO(Clf) ::: 58.98!O.02 kcal/mol.
Combining this value with DO(F 2 ) = 36.7=0.2 kcal/mol, reported by Berkowitz et al.
kcal/mol, given by Douglas et a1.
(..), one obtains
(~). and with D'O(Cl
t.Hf3(Clf) " -12.0~O,1 kcal/mol.
Calorimetric value~ for 6Hf2gS' which bracket: "the selected Value. are as follows:
) ::: 57 1770.006
-11.6 kcal/mol, Wicke
(2:.>;
o(")
1 .. 890
1 .. 496
Ic439
1 .. 386
1 ... 138
1. .. 291:1
Heat Cap<lci"ty dod Entropy
1 .. H8
35
The vibrat'ional dod rotational constants of the respective electronic levels are taken from Rosen Ol) and a.re adjusted 'to
= 75.4\ and Cl 37 = 21:,6%. The value of (le listed for the ground state by Rosen C::!J...l has been divi.:::l:d by 10 to agree with
the original data (22).
TIle National 3UredlJ of Standarrl~ prepared "this table
by NBS
(g),
reference st:ates for the elcrnen"ts.
r:'1e t:!1er!:'.odynamic functions of this tdble mdY be biased at' tcrr.p!?ra"tures abovtl about 3000 K
Chern.
A.
H.
Schmitz <lnd H. J. Schumacher, Z. Natu!"'foI'sch.
3.
W.
Stricker, Deutsche Luft-und Raumfahr;: Fo('schungsbericilt, 56-0ll (1966).
~.
m
Jon
359 (l9 ... 7).
4.
v.
H. Dibeler, J. A. Walker, and K. E. McCulloh, J. Chern.
5.
J.
Be.rkowitt, W. A. Chupka, P. M. Guyon, J. H. Hollow<'!y. and R. Spohr, J.
6.
A.
E. Douglas, C. K. Moller, and 3,
7.
E.
Wicke, Nach. Mad. Wiss. GOttingen Math-Phys, Klasse p.
8.
r:.
Wicke and H. Friz. Z.
9.
H.
Schmitz and H. J.
ID.
R.
L.
11.
B. Rosen, "Spectroscopic Da"t<!. Relative to Diat:omic Molecules," Pergamon Press, Oxford, 1'370.
P. Stoicheff. Can. J.
Elek"trochem,
~,
~,
?hys.
~.
Phy,.i.
99
4414
....
(1970).
Chern. Phys.
~,
U)
5165 (1971).
CO
N
1174 (1963).
(l9u6).
r.n
9 (I9!,3).
Naturfol."'sch,
Nuttall and G. T. Armst:rong, U.
S. Na'tl.
:?2..
352 (1947).
"CI
"CI
Bur. Std., Report 10326, Chapter 1. July 1, 1970.

Rev.
22..
12.
D. A. Gllbel:."'t', A. Roberts, ann P. A. GriSWOld, Phys,
13.
S. Abramowitz et:
11>.
CODATA Task Group on fundamental Const'ants, CODATA Bulletin
15.
IUPAC Commission on Atomic Weights, Pure <'!nd Applied Chern.
I! 1.
Phys. !..Q., 240 (1942).
1.
2.
Schumacher, Z.
iii:
o
:t>
OJ
References
L. Wahrhaftig, J.
::x::
m
due to the neglect of ro'tational CUe-off.
1.. 063
0 .. 97'5
0 .. 956
0 .. 939
0 .. 923
0 .. 908
by critical andlysis of data existing in
Q.
1 .. 039
1 .. 016
0 .. 995
(.!l)
Using the COITect. rnoleculdr' cons,1:antE and lHlf e selected

e of the gr'Ound s"tate.
we P!calculat!! the table in terms of 1973 fundamental constdnts (~), 1975 atomic weights (~), and current' JANAf'
1972 but: used the .incol'rect value (~l) for
""::x::oat
::D
iii:
1 .. 191
1 .. 106
1 .. 628
1 .. 559
-11.7
kcal/l'lo1. Wicke and F'riz (~); -14.34 and -15.0 kca1/mol, Schmitz and Schumacher (~); and -14.4:,,:0.8 kcal/mol. Nuttall and
Armstrong (~).
Cl
Co.
4lCC
Xl!'"
52 .. 062
52 .. 110
8 .. 638
8 .. 129
8 .. 7li7
8.850
2400
INF!NUe
26 .. '506
13 .. 393
9 .. 072
-12 .. 251
600
fOO
800
900
1000
230C
State
-l2 .. 007
51l~567
7 .. 616
8 .. 061
8 .. 333
lAc Kp
-[2 .. 128
INFINITE
70668
~Gr
-11 ... 998

-1l.998
C.OCO
44 .. 22'1
1t'll.l01
52 .. 062
-2.129
~Hr
-1."3'"
-0 .. 130
O~O{)O
6.'961
7~lOO
I{"-W'...
-12.02
Electronic States and Molecular Constants
1!caII..... ---~_
-(G"-U"8IkI)!T
-12.00 0.1 kcal/mol
r
1'1'1
i:
1723 (l949)
, u.s. Natl. Bur. Std., Rept, l090ll, 239, July, 1972.
g.
~,
December. 1973.
1'1'1
Z
75 (1976).
-I
0 .. 819
0.810
0 .. 812
0 .. 81'"
0 .. 816
0 .. 819
DtIc. :31. 1960; J1.'\r. 31, 1961: Sept.. lO, 1965;

31, 1972 (NBS): June 30, 1977
eLF
jA)
...
....
11:1
t;
CIII
N
.....
:..
0li>o
0li>o
J"
~
III
~
SULFUR CHLORIDE PENTAfLUORIDE (ClSF )

S
SULFUR
CHLORIDE
( IDE A L
GAS)
6Ha
eLF 5 S
PENTAFLUORIDE
o "'
431.8
'i
GFW '" 162.50502
(IDEAL GAS)
4.5 ked/mol
tlBfa =- -245 212.5 kcd/mol
S298.15 :: n.1< .t 0.3 gibbs/mol

Ground St:a'te Quantwn Weight:;: [1]
GFW-162.50502
lIHf
2ge .:!.5 =
_2~8.3 t: 2.S ked/mol
CL F 5 S
XI
[!.
~<
......f!
z
9
~
....
CD
eo
T. K
...
-------~~------CpO
0 .. 000
lO .. l.ft8
200
18 .. 415
2.,. .. 938
.ao
.00
400
25.036
29 .. 168
31 .. 101
600
100
800
.co
33 .. 305
34 .. 361
lS .099
35 .. 621.
1000
36~OO6
.co
1100
lZOO
1300
1400
1500
707(1)
[332](1)
44l(2}
524 .. 060
253 .. 97S
164 .. 701.7
602(1)
505(1)
287(2)
402{l)
909(2)
-208 .. 52At
f1 .. eel
12 .. 410
15 .. 946
19 .. oU3
-Z49 ... 4,U

-249 .. 420
-262: .. 302
-261 .. 827
23~O65
-2:bl~315
-200 .. 348
-192 .. 165
-1.85 .. 192
-175 .. 579
-1.66 .. 024
12 .. 916
59 .. 996
50 .. 592
42 .. 636
36 .. 28+
,,1 .. 146
1132 .. 365
101 .. 005
lll .. l71
1110 .. 9<\4
62 .. 008
84 .. 551
81 .. 013
89" 523
91 .. 81'9
c.l~ ..
INFINITE
163 .. 625
118 .. 312
91 .. 145
9J. .. 2H
135
26a681.
'96 .. 290
lO.32233 .. 984
37 .. 661
c.l8 .. 3<\;6
S79{2)
-22"08608
-llb.6oS)
0 .. 0<\6
-2:60 .. 830
-260 .. 311
-259 .. 799
-259 .. 282
-258.765
41.351
-1'ilh5H
-1,,1 .. 057
-131 .. 618
-128 .. 262
-118 .. 921
llooMl
26 .. 162
-!09 .. 61b
-100 .. 339
-91. .. 098
-81 .. 81'9
-12 .. 693
1ft .. 9n
iZ .. 899
U .. 061
9 .. 418
7 .. 943
-63 .. 528
-51t .. 388
-10-5 .. .210
-16 .. 173
-21 .. 096
6 .. 611
138
-254 .. 254
-253~ 715
-18 .. 037
-8 .. 0;98
0 .. 025
9 .. 031
18 .. 018
1 .. 516
0 .. 728
-0 .. 002
-0 .. 681
-1 .. 313
Zfh9<1ii7
15 .. 956
10-4 .. 905
53 ... 840
62 .. 159-
-L .. 903
-Z .. 4S6
-2 .. 914
-3c 461
-3 .. 919
23- .. 139
20 .. 022
17 .. 327
1600
1700
!BOO
1qOO
2000
31 .. 050
37 .. 129
31 .. J96
37 .. 253
.37 .. 301
llZ .. 148
134 .. 3'91
136.. 521
l38 .. 53"
103 .. 99'
105 .. 714
1.07 .. 367
IltO .. 446
110 .. 1t82
45 .. 051
48.760
52 .. 471
56 .. 1'il9
5'9 .. 927
2100
2200
37 .. 343
31 .. 179
37 .. 411
.31 .. 439
11 .. 4M
1-'12.261
1<ft.4.005
145 .. 667
141 .. 260
148 .. 189
111 .. 953
l13 .. 370
114 .. 139
116 .. 061
117 .. 340
63 .. 65Ci1
67.]'9S
1l~ 135
HaSH
78a623
37 .. 486
31 .. 505
37 .. 523
:31 .. 538
31 .. 5 'j3
150.258
15L.674
153 .. 038
154 .. 355
155 .. 628
118.518
11.9 .. 711
120 .. f;t"H
1.22 .. 011
123 .. 16&
82 .. 370
eb~ 120
89 .. 871
91 .. 319
-253 .. ]01
-252 .. 834
-252 .. ]12
-2SL .. 9H
-251 .. 464
]500
37 .. 56&
37 .. 577
17 .. 589
37 .. 598
31 .. 001
156 .. 85'11
158 .. 052
159 .. 209
160 .. 331
161 .. 421
124 .. 235
125 .. 213
126 .. 284
127 .. 269
128 .. 229
lOla 135
104.892
1C8a650
H2 .. 409
116 .. [069
-25L .. 016
-250 .. 516
-250 .. 141
-249 .. 111
-249 .. 288
3600
3'ICO
3800
3"'00
4000
:U .. 615
17 .. 62Z
370629
31 .. 636
:.H064Z
UZ.460
163cSll
164 .. 5[4
165 .. 492
1.66 .. 445
;'29 .. 166
130 .. 081
130 .. 974
I.:H .. B46
132 .. 6'i19
1.19 .. 931
123 .. 692
121.455131.218
134.'i1BZ
-H6 .. B69
-248.451
-248 5048
-241 .. 646
-2:415251
101 .. 198
-"'clSl
-4 .. 759
-5.145
-5 .. 510
-5 .. 851
4lCC
4200
43CO
4400
4500
37.647
31 .. 652
37 .. 651
31 .. 662
17 .. 666
161 .. 31lt
16-S .. 2aZ
169 .. 168
170.034
170c880
133 .. 534
.1.34 .. 350
1J8~
135~150
146 .. 217
135 ... 933

136 ... 700
l50 .. 0,n
-246 .. 860
-2"'6 .. 415
-2"'6 .. 0'96
-245 .. 122
-2"5 .. 355
U6 .. 054
121t .. 901
133 .. 739
142 .. 569
151 .. 387
-6 .. 186
-6 ..... 99
-6 .. 797
-1 .. 081
-1 .. 352
4600
4100
4800
4900
:5000
:U .. 610
H .. 613
3706077
H .. 680
31 .. 661
171 .. 708
112 .. 518
173 .. 311
IH .. 08a
llitoS49
137 .. 452
138 .. 190
13S .. 9U
139 .. 623
1 ... 0 .. 320
157 .. 57&
-244 .. 991
-244 .. (3)
-244 ... 184
-243 .. 936
-24h59,e.
160s2QI
169 .. 001
117 .. 801
186 .. 594
-7 .. 611
-7 .. 859
-8 .. 095
-8 .. 322
19S~374
-B~S"O
5100
5200
5]00
5400
55CO
37 .. 666
31 .. 0&88
37 06'H
)7 .. 693
.)1 .. 696-
115 .. 596
176.327
lit 1 .. 00'"
-143 .. 258
-242 .. 930
-242 .. 606
-Z42 .. 187
-241;1 .. 912
20"' .. .1.50+
Zll .. 922
221 .. 685
230 .. 441
23'lJ .. 195
-8 .. 748
-8 .. 949
-9~ li.t
-9 .. 326
-9 .. 505
5600
5700
5800
5900
6000
31 .. 698
37 ~ 700
3707aZ
37 .. 7M
l7 .. 105
179 ... 121

179 .. 168
23CO
2400
2500
2600
HOC
2800
Z<,}QO
)000
]tOO
3200
3300
34(;0
171 .. 045
177 .. 1'50
11S .. 44Z
I.BO~444
lSl.OSS
181 .. 122
lO8 .. c.lSS
14ltl~671
142 .. 337
142 .. 986
1")~625
1.44 .. 253
1"'4 .. 870
145 ... 418
146~O16
1.46 .. 665-
-258 .. 2 ... 9
-251 .. 134
-251 .. 226
-256.117
-2!>6 .. 217
-255 .. 718
-2S5~225
-254~
'n~62ft
Hl
1.42 .. 512
153~809
lbl~H3
l65.I11
168.819
112 .. 641
&16.415
180~ 184
183 .. '953
187 .. 122
1'H .. 4 1J1
19'5.. 261
199 .. 031
ZaZ .. 801
206a51l
210.3-42
-241 .. 665
-241 .. 362
-.z4.1.~063
-2'40 .. 772
-240 .. 487
Dec. 31, 1977
l'ls610
80s569
8Cj1~1t55
96~333
247 .. 939
256 .. 618
2650415
214 .. 145
262 .. 869
625(l}
-248 .. .306
-249 .. 017
-249 .. 339
76 .. 419
77 .. 471
79 .. 560
0 .. 000
2 .. 773
5 .. 821
7E... S9]
100 .. 314
102 .. 193
-1
855(1)
-Z45.21!18
-239 .. 793
-232 .. "'21
-224 .. '154
-2 .. 150
11S~390
Vib!'a'tional F~9uencies and Degener4cies

~
-245 .. 1:88
-246 .. 6'91
-2:47 .. 782
-248 .. 300
-4 .. 4011
-3.571
121 .. 559
12"'.48'9
121 .. 2110
129 .. 160
lUll"
LocKp
78 .. 529
16 .. 4)9
a"o .. 'Hl
"""'....
.l.Gr
INFINITE
93 .. 91.
36 .. l1iP6
36 .. "'55
h"-H"'...
0 .. 000
58.261
61 .. 180
76 .. 439
36 .. 521
36.6'98
36 .. 8<\0
-(G'-Ii"_)"
5 .. 403
40302
]0294
2 .. 36'9
-9.676
-9 .. 841
-10 .. 001
-lO~lS5
-10 .. 303
fu _ _
~.~
Bond Distances:
S-F*::: 1.566 !
S-Cl :;: 2.047

Bond Angles:
Cl-S-f".:: 90.7
(* -
:t
:t
equa'torial
Product' of Morn;ents of Tne"tia.:
0.003 A
S_fu:;: 1.5881: 0.009 A
0.003 A0.2
F*-S-r*:: 90"
- axial;
LAIBLe:: 6.6573 x 10- 113 g3 emS
Rea;" of formation
U:dch and Roberts
q)
have reported calorimetric meClsurements on the heat of hydrolysis of liquid sulfur chloride pent:a-
fluoride in aqueous caustic.
Reevaluation of their data using mere recent auxiliary heats of fO!''ltlation (~) for liqueous NaOH,
Na 2 SOij' NaC1, and Na: leads to 6Hf29S(ClSfS,i) :: -252.9.12.0 kc.:.l/rno1.

for the liquid by addition of the heat of vaporization at 29B.15 K.
The adopted value for the gas is obt"lined from that

We estimate
it
value fot"' 6Hv
from 6Hv :: 5.19 keel/mol I'epor''ted by Griffiths (3) from an ~malysis of vapor pressure da'ta.
.'lHv value refers to a boiling tenperature of
vapor
preSS\lre
251~85
equal to !i,6tQ,S kcallmcl

ZS8
We assume that the reported
K, and we estimate the 6Cpl> of vaporization <lS -12 gibbs/mol.
IT,easurements (::) lead to a lower value (3.9 kcal/mol} for lI.Hv
da ta are Jess reI iable than the meaS'l:rement'5 of Grit f i'ths (}).
Elec'tron-impact studies by Harland and Thynne. (~) on Sf
298
Earlier
; however, we believe 'the earlie::- vapor pr'c:lssure
and C1SF
have provided information on the appearance potEntials

6
S
(AP) for 'tne formation of SF S and Sf S - from these neutral molecules. QUI' analysis of their- AP data (~) leads to t.Hf o val\les
which a7'e more tt:.an IS kcal/lIlo1 different than the adopted result:.
The heat of a.t.omization (t.Ha3) and S-Cl bond dissociation energy !'Ire calculated to be 431.B:t4.S Kcal/mol and S9.6!:6.0
kcal/moJ, r-espec'tively.
The latter value appears reasonabl~ when compared with the lYIaJ1 value for the S-Cl bond strength
in SC1
(63.8 xcal/mol).
2
The structuI'Ofl parameters Itl"e t.!}:::en fr'Orn ~ study by Marsden dnd Bartell (~) who t!s'tablished the Cl;v stl"'ucture of CIS,S Dya.
simultaneous least-squar-es analysis of elect!"on diffraction and microwave spectroscopic Catd.

on the meaSUTemen"ts of Kewley e.t 0.1. (!).
-38
-38
2
10
and IB ::: IC ". 4.6384 x 10
g cm .
We use r
The micrOwave datd were based
dis't~nces to calc~1a'tE~ the principal moments of inertia of I
A :: 3,OSll3 x
The vibrational spectrum of ClSt s has been studied using various spectr'Oscopic techniques (~. .. ~).
The observed
vibrational frequencies Show good agreement, but conflicting assignments have been reporTed.
Griffi thE (~) has d,rgued tha't 'the
I
fundamen'ti)ls i)ssigned as \1 6 .:: 396 cl:I- and '-'11 ". 270 cm- 1 by Cross et til. (~) should be :'eversed. A !'ccent Ramen study (~) of
CISF S iSOlated in an argon matrix has identified t:he band at 395 crn- 1 03S the C1 componer.t of the 5-C1 stretching trequency
(\I~).
A comparison of 'the vibrational spectra of ClSF a.nd CISeF (~) and results from t:wo force field studies (~l ~)
S
S
suggest that tht low-frequency SF 5 bending mode (\111) should lie in 'the re.nge 270-290 cm~l. We adopt ',)11 :: 287 em
which was observed in the gas phase infrared :c;peotra by Griffiths (3).
As suggested by others CIa, 11). we believe that 'the

ou't-of-planc deformation ('-'6) hes not been resolved, and we use-an estimated value (332 cm-1)calculat:ed from a gE:ncr'al
An independent force-field calculation () supports this value (\'s '" 317 ern-I).
All other flm-:-Ja-
mentals are rounded values taken from the gas phase infrared and liquid phase Raman study of Griffiths (~).
Refer'cnces
r.
::I:
)It"
fI.I
1'1'1
1'1'1
-l
)It
Heat Capaci.'ty iind Int'r"OPt
field (!.!).
(")
Leach and H. L. Roberts. J. Chern. Soc . 11693 (1960).
1.
H.
2.
V. B. Parke)", D. D. W/:lgman, and D. Garvi.n, U.S. Nat. Sur. Stand. Interim Report 75-968, 1976.
3.
J. E. Griffiths, Spectrochim. Acta ~, 2145 (1967).
1<.
H.
1... Roberts and N. 'ii. Ray, J. Chern. Soc . 665 (960),

~.
5.
P. Ha.rland and J. C. J. 'Thynne. J. Phy:;. Chern.
6.
c. J. Marsden and L. S. Bartell, Inot'g. Chern.
7.
R, Kewley, K. S. R. Murty, and T. M. Sugden, Trans. raraday Soc. ~. 1284 (1962).
~.
4031 (1969).
3001j (1976).
B.
L. H. Cross, H. L. Roberts, P. Goggin, and L. A. WOOdward, Trans. Fat'dday Soc. ,!, 9145 (1960).
9.
R. R. Smardzewski, R. E. Noftle, and W. 8. Fox. J. Mol. S~ctrosc.
ll.
g.
1<49 (1976).
10.
K, O. Chris"tie. C. J, Schack, and E. C. Curtis, Inorg. Chem.
583 (1972).
11.
W. V. r. Brooks, H. Eshaque. C. Lau. and J. PaSSIflCI'e, Can. J. Chem. ~. 817 (1976).
CLFSS
CHLOROSILANE
(IDEAL
T. "K
0
100
200
ZOO
61.41;8
210906
-35 .. 012
6CO
.1.7 ... 668

18 .. 872
19 .. 85'
20.,683
10 .. 355
73 .. l13
7'5~ 760
18.1"8
80 .. 3610-
62: .. 619
63 .. 919
65&1:93
66 .. '90
61 .. 858
1t .. 606
6 .. 436
8 .. 314
10 .. 402
lZoOS06
-35.365
-35 .. 612
82 .. 428
84.359
86 .. 1.70
87 .. 814
-35.92)
lb .. 891
19.1'54
21.."'54
Zl .. 786
-35 .. 900
-15.859
8'~481
69.01lJ0
JaGla]
11 .. "36
12.550
13.625
1.... 612
1'500
21 .. 9U
22 .. <\22
22.,826
2].,1,66
21 .. 456
-35.801
-35.752
1600
HOO
1800
1900
lOOO
21., 701
23 .. 915
Z4.0CJ8
2" .. 258
Z"'e397
910000\
1tt .. 6M
26 ..
1~4
-3'l .. lOO
...
:"
-n.n6
-1.5 kcal/rt\ol.
This approximation cot"l.'esponds to Allen's bond additivity scheme involving near-neighbor interactions taken two and three at a:
-4~608
time
-,z .. 180
Q .. ~1
-0.159
2 .. l69
5.095
0.022
e.011
10.934
-0 .. .279
-0.619
-0 .. 921
-1.195
101.Z66
108.066
108.843
86.S'n
81..5<\6
63 .. U3
65.664
68 .. 1'0
JO.719
73 .. 251
-46.385
-U .. 326
42.735
1t5 .. 611
U .. 486
5J. .)54
54 .. 223
-1.013
-3 .. 115
3500
25 .. 20(1
25 .. 2]6
25 .. 27Z
25 .. 303
25 .. H2
3600
3100
]800
3900
4000
25.359
ZS .. :Jlil
25 .. 406
25 .. 427
25 .. 441
1.11 .. 0416
113 .. 01'9
11,3.123
4100
4200
UOO
4400
45000
25 .. " 5
11 .... 351
25 .. 526
1 H.96S
U5 .. 565
116.151
11& .. 7.i!5
4600
<HOC
4800
11>900
5000
25 .. 539
ll} .. 551
25.563
25.57.3
l5 .. 583
li1 .. ,i!86
141.815
11e .. 373
u.a.901
U"iI .. H1
5100
25.S91
25.602
25.611
25.619
25.626
119.92"
UCI .. 421
120.909
.I.11 .. 181!1
12.1. .. e5f1
56>00
25~633
5100
5800
5900
6000
25 .. 6"'0
121 .. .:J20
122 .. 173
1..21 .. 219
12J .. 65!l
12~ .. O89
52(;0
5300
5<\00
5500
25 .. 482
25 .. 498
25 .. 512
25.&47
25 .. 653
25 5 659
l11.nl
U..i! .. 419
!lS .. 199
92 .. 236
92.768
93.289
9]..800
94 .. 301
15 5 785
18 .. 322
80.862
83.403
8'5 .. 9,.1
885 ..
93
-46 .. 220
-46 .. 111
-138.100
-Ul .. 970
-137 .. 8"'"
-1l1.1'2:7
-137 .. 615
-131.509
-137 .. 409
-131 .. 11\
-1]1 .. 226
-.l.J1.1U
~a1'93
91 .. 040
93.589
96 .. 139
'98 .. 691
'i5 .. 216
CJ5 .. 750
'Ii 6 .. 216
'96 .. 614
101 .. 245
101 .. 799
106 5 355
108 .. 912
-131 .. 064
H .. U!
tll.469
-U6 ..604
'117.566
98 .. 000
-136 ... 751
'98 .. 849
99 .. 26]
Illf .. 028
1 Hh51!18
119 .. 1'"
121 .. 7.10
124 .. 212
99 .. 610
100.012
100 .. "61
100 .. 856
lOl.l40
i.26 .. aJ5
12'.3119
131 .. 963
134 .. S28
137 .. 0-9"
'98~"28
-U6 .. 99J
-136 .. 925
-136 .. 862
-U6 .. 70Z
-136 .. 658
-136 .. 620
-136.586
-J.l6 .. 557
-U6.532
-U6 .. 514
-136 .. 49,
-136 .. 488
c:...
1 .. 6S2
-2 .. 382
-2.52J
-2 .. 662
-2 .. 787
-2 .. 90"
glll.ttO)
1.150
0 .. 119
28 .. .iJ4
31.2:18
34 .. 102
36.'lI36
39 .. 860
!I'lI .. 99S
90.573
9J. .. U9
'ill.o6<li1)
2,049
Z.241
-46 .. 15 ..
-46 .. 616
-46 .. 591
-46.52:2
-46.4Sol
109.5<9a
110.H2
Si-Cl
-1l .. J09
-";1 .. 072
-6 .. 839
50 .. 600
53.098
55 .. 602
58 .. 111
60.625
-4' .. 211
Si-H = 1.486.t0 008 A
2 .. 961
3.112
83.]92
!llt .. lll
!i4 .. S<4I"
85.,5'"
86 .. 232
ae.,I.8G
663 (2)
551 (1)
Bond Distances:
Heat of for>m,a'tion
AHf'he is estiraated from villues for SiC1 SiHC1 and SiH 4 (!..L
Data for SiHC1 3 {~) suggest that tlHfO shows minor
4
3
deviations from line~rity in the chlOI'Qsilanes.
We assume that t.Hf o has do cubic vdX"'ilit.ion with a constant thir"d difference of
6 .. 31)
4 .. 9213
102 .. 854
103.797
104 .. 707
11lS.588
11)6.440
2"~626
2211 CD
952 e?)
8.160
24 .. 949
25 .. 010
25 .. 065
25~ lilt
25 .. 159
2lt .. 519
(1)
-2:2 .. 402
-ZO.219
-18 .. 010
-15.781
-13 .. 5U
Z.... fZl
24 .. 806
2"' .. 881
.l~OO
<
-"1 .. 43'1
CL H3 S
2) ked/mol
20 .. 1'!52
1o\.5Z2
1..0 .. 723
-1."1
-1 .. 664
-1.161
-2 .. 05~
-2.224
:noo
i'
-'7
. 6."
-47.542
:t
-28 .. 486
-26.519
-ztt .. 512
1l .. 8lo!4
16 .. 750
19.652
2 .. 552
25 ... 4H
3100
]200
30 .. 926
n .. l4lt
35 .. 777
945
32 .. 953
20 .. ,05
-47 .. 23.
-41 .. 13)
-47.0]"
-46 .. 9J.
~6 .. M"
2.900
1000
:'"
28 .. 525
16 ... 6)9
17.578
18 .. ,.67
96.115
-35 .. 911
-31."4
-30 .. 156
-28.519
~
2201 (1)
Los Kj>
INFINITE
61,,720
38.223
.0 .. 680
41 .. 148
1t5 .. 62~
46 .. 108
zaoe
:u
15 .. 668
IIn.820
95~128
92~448
-35 .. 776
-35.&72
&GI"
-.H.n"
7"' .. 361
80 .. 2:2.1
81.QI;'
81 .. 851
82 .. 6J3
2600
2700
It
21 .. 370
-)4.n~
[-31. 7 1: 2] J<:cal/lJlOl
a.Hf298.15 ;: (-33.9
Vibr"'ti~ial Frequencies and Degenerac~is
97 ~S69
'!a 8 .. 71.2
995809
100 .. 863
101.&11
z~oo
-)2.411
-33 .. 110
-'J3 .. 900
-ll .. 9U
2500
::7
It
59~'Ol
-1.939
-1 .. 013
0.000
0 .. 02.3
1.365
ZlOO
UGO
2300
"n
60 .. 9.0
59.,.90b
-.Helle
60 .. ,,1,6
l~OO
"III
55Sf6
59 .. 906
4Hf'
-2~'34
59 .. 982
63 .. 828
61 .. 260
!Joe
::7
9 .. 646
.lZ .. 2AZ
Ir'-W'_
.6HO :;
Point Group C
3v
Si98.15 '" 59,91 j: 0.05 gibb$/lIIOl
Ground State Quantum Weight;: (1]
k_
12 .. 259
1,., ... 1lJ8
16.260
HOO
1200
'<
c----pbbo/..., - - - -(GOo-Jr_VI'
Cpo
S'
0 .. 000 INfINITE
0 .. 000
69 .. 0,n
411 .. 639
8.eZI
100
<00
500
700
800
900
1000
GAS)
CLH3S
(SIH3 CLl
GFW-66.5627
GfW '" 66.5627
(lDEAL GAS)
CHLOROSIJ..AlfE (SiH Cl)

3
59 .. 349
64.833
70.31Z
1S0.788
81 .. 262
-l .. .lU
-).301
-3 .. 386
-) .. 603
-3.830
-<It.O",,4
- ...2"7
-<It .. <It",,O
92~ 1.98
97.662
103 .. 125
.08 .. 587
-4 .. 62]
-<It .. lt8
-4.964
-5 .. 122
-.5 5 274
IH.OSO
119 .. S10
tz .... 964
130 .... .t3
(35 5 869
-5 .. 419
-5.551
-5.690
-S .. 811
-'.919
1"1 .. 331
1"'6.780
-6.0S6
-6.169
-6 .. 278
36.72'9
15l~235
1S1 .. 61'il
163 .. 129
-6 .. :312
168 .. 518
114 .. 030
11'11 .. 477
18 92.2
190 .. 361
-6 .. 57'
-6.673
-6 .. 163
-6 .. &50
-6 .. 914
Bond Angles:
H-Si-Cl :: 10B.S D :tO.5"

115
IAlSIC;: 1.60126 x 10g3 cm 6
H-Si-H:: 110.42"1;0.5 0
(I'.
llHf o values of the chlorontethanes yield an almost constant third difference of about -2.5 kcal/]tol (~
".
z:
.!' .!.).
Our adopted tlHf" is 0.4 kcal/mol more negative thdn that estimated by linear interpo1e.tion between SiC1 4 and SiHll
Heat Capachy and Entropy

The molec1)lar structure is based on microwdve data of Kewley et 03.1.
(::) for isoto(lic forms of the four monohdlosi1anes.
We adopt effectiv~ (r o ) structural

Th-ese are in reasonable "'greell'lcnt with previous structures obtained by
L
39
39
The princiPdl moments of inertia are IA = 0.997Q x 10and Ia : : Ie:::: 12.6729 x 10g cm .
The authors concluded that the silyl group is effectively the same in all four halides.
pat'dI!I.eters ["ather than substitutional ers) parameters.
va.rious methods
(~).
Shimanouchi (i) selected vibrational frequencies frOll'. gas-phase infrared spectra of SiH 3 X (X'=F ,Cl,Br) observed by Newman
et ",1. (1). These authors' assignments for SiH]f and SiH]Br have been modified slightly by new data (~) obt .!ined at higher
resolution.
Unpublished gas-phase. frequencies of SiH X froll', the thesis of Robiette were quoted by Ball et a). (.!!.). These <lre
3
more consister.t with 'the new data for SiH3f and SiH 3 Br, so we adopt them for SiH 3 CL
Monfils also ab't<'lined partially resolved
spectra of SiH Cl. his final pa.per- (~.> is not: available to us.
3
We neglect excited states and assume the electronic ground state to be lAl by ana}ogy with CH 3 Cl (.!E..).
Electronic absorpl
tior: bands of SiH Cl were observed at 2:,67000 cm(!!..) and the absorption Il"..aximum in 'the lowest transition was estimated to b(
3
1
at 'l.620DO cm(g).
Contributions of these high-lying states would be negligible.
References
1.
JANAf Th'!!rmochemical Td.bles;
Cl)HSi(g) 12-31-76; FH SiCg},

3
H~Si(E)
6-30-76; CH Cl{g) 6-30-72; C1 4 5i(g) 12_31_70;

3
CCl~{g),
2.
CH C1 {g}, CHC1 (g) 12-31-68; CH (g} 3-31-6l.

4
2
3
2
S. A. Kudchadkcr and A. P. Kudchadker. J. Phys.
3.
A. S. Rodgers, J. Chdo, R. C. Wilhoit and B. J. Zwolinski, ibid .
4.
R. Kewley, P. M. McKinney and A. G. Robictte, J. Mol. SpectI"Osc.
S.
L. E. Sutton, "Interatomic Distances," Spec. Pub}. No. 11. 1958; "Interatomic Distances Supplement," Spec. Publ. No. 18,
Chern. Ref. Datd
~,
457 (1975).
!.
~,
17 (1974).
390 (1970).
The Chemical Society. London. 1965.
".
"TI
-i
:x:
IT!
::D
31:
oo
:x:
IT!
31:
n
".
r-
;!
m
r-
IT!
sn
.....
CD
CI
I\)
m
c:
"a
"a
r-
6.
T. Shimanouchi. NSRDS-NBS 39, 29 (1972).
7.
C.
e,
D. r, &11, H. J. Buttler and D. C. McKean, Spectrochim. Acta
9.
A. Monfils, Acad. Roy. Belg., C1asse Sci. Hem.
Newman, J. K. Q'Loane. S. R. Polo and M. K. Wilson, J. Chern. Phys. l.. 855 (1956).
~>
!!..
No.5, 52 pp.
451 (1965).
(1956).
10,
G. Her"zberg, "Electronic Spectr.;l of POIYdtOmiC Molecules," D. Van Nostrand Co., lnc . New York, 1966.
11.
S. Bell and A. D, Walsh, Trans, f05r05d05Y Soc.
12.
G. C. Causley, J. B. Clark liod E. R. Russell, Chem. ?hys. Lett:.
g,
3005 (l966),
l!.
IT!
31:
IT!
z:
-i
602 (1976).
-6.U2
DIIe. 31. 1960; Dee. 31, 1976
...
jJII
.....
III)
olio
U'I
CD
N
..
.....
"::r<P"
NICKEL
MONOCHLORIDE
::0
( IDE A L
G. s )
It
(N I
DO
CL N I
C L)
= 81.1.1
ft.HfO :: 43.5
:t 2.2 kca.lImol
GFW=94.153
~i
III
Cp.
S"
!11
0 .. 000
O.QOO
....
2.0
1 ~ 131
7e95b
8.471
!i6.894
60 .. 176
:'"
'00
'00
0
8.835
9 .. U5
&4 e 72l
600
.00
0.0
0
1000
9.327
9 .. 475
9 .. 572
9.630
9.b62
&1.852
69 .. 124
10 .. 255
71 .. 212
BOO
geo79
7l'e194
1200
1300
1400
1500
~eoa9
13eO~b
9~ 700
13e812
74e')31
75.202
S.:I
....
10
OIl
NO
kcal/...
----i.bbl!/mol---~
T. II<
eLM I
1.0 kcal/mol
Electronic Levels and Quan'tum Weights
<
.t
6Hfhs.1S :: 143.5 !: LO kcal/mol
S298.15::: [60.2 :t 3] gibbf</mol
:""
G?W ,. 94.1S3
(IDEAL GAS)
NICKEL HONOCHLQRIDE (NiCl)
::r
[3
It
1600
1700
S~41i
ge 715
9.136
&G~2Z6
62:~ 118
6>6~403
H"-Ho. .
1f'4'FINI rc
b 1 ~ 329
-2.2:62
-1 .. 56~
60 .. 93&
-0 .. 80&
60 .. 176-
0 .. 000
aH!"
4-38419
43~ 706
43 .. 649
U .. 500
~3
.. 41q
.. 0 .. 974
38 .. 250
35 .. 631
f;O.llb
60 .. 513
61.161
O .. OU.
0.882
1.180
4).,.97
43.296
HeOS8
35 .. S83
32 .. 973
30 .. 420
bl.B98
62.647
63.379
bIt.OIU
64 .. 75-0
2 .. 703
3 .. 643
42 .. 763
42.4H
42.2.,.3
4Z.010
27 .. 919
25.471
.f't .. 596-
b55386
65&989
bbe561
67&10~
67.623
23.057
5 .. 556
6 .. 521
41.7bb
20 .. 673
18.315
7.488
8e 451
9a426
lOa391
lI.369
-41.505
41.228
40.932
40.615
40.271
15.982
13 .. 673
11 .. )90
9 .. 129
6 .. 891
39~9l0
4.6f1
2.486
0 .. 489
-1 .... 19
-3 .. )08
68.588
69.039
10.02S
69.887
12.345
1l.J24
14.309
1.5.300
U,.298
100 H6
lO.Zl5
10.321
iO.433
11l.5lt8
1Se527
79.00<)
79.451
79.898
8Q.326
70.287
711.672
7l.04It
11.404
71.753
17.305
18.321
19.348
20.386
21.lt35
33.879
:33.506
33.144
32.791
H.4lt8
2600
lO.bOO
80c 74Z
81.141
22.495
Z3~ 508
32.1.1.6
31.195
-14~215
24.6~Z
31~483
25.749
26.956
31.183
)0.893
-17 .. 820
-1'9.576
-21 .. )22
30.612
-59.7ZS
2100
2200
2300
2400
2500
<).944
6tJ.il6
f.l9 5 't12
2700
10.1815-
2800
2900
3000
11.020
il.134
tl2.302
72.090
72.418
72.737
73.041
73.350
3100
3200
:,nOO
3400
HOO
11.244
U.35l
lle452
B.548
11.03'1
82.669
81.027
83.378
83.722
84.056
73.644
73 ~q32
14.21.:S
71t.ltB8
14& lSV
Zl.975
29.105
)Oe245
31.395
31.555
3600
HOO
3800
3900
4000
11.124
Hoa03
11 .870
11 .944
L2.00b
tl4.lS7
84.709
85.025
65.334
85.637
75.019
15.277
75.529
75.171
76.01'1
33.723
34.89'9
30.083
37.214
38.47Z
lO~903
4100
4200
01;300
4400
4500
12.062
12. l..l4
12.16\}
4600
4100
4800
.. 900
5000
12.272
12 ~]Ol
12.]21
[2.350
12.3711
5100
12..387
5200
12...(H
5300
50\00
5500
12e414
12e420\
12.4303
12~202
12~23q
5&00
12.440
5700
5800
5'900
l.l .. ~45
12 .. 450
\2.453
bOOO
12.456
81~54Z
al~'926
19.541
1~.t)44
34.bltl)
340.259
-5.117
-7.028
-8 .. 862
-10.680
-12.485
-16.0S4
-23~O57
lAc Kp
INFINITE
~-H ..
797
-26 .. 118
87.335
til.600
ti7.aS9
88.1 tJ
86.363
a13.608
a8.849
89.085
8i.H7
89.545
89.769
89.990
90 .. 20b
90.419
90.628
76.258
76.491
76.721
76.'H7
77.169
77.381
77.601
17.81Z
18.020
78.22:478.425
78a624
18.8Pil
19.011
79.200
79.387
79.571
753
79.932
80.108
79~
39~
[8J
-11) .. 169
-7 .. 952
-6 .. 299
-5 .. 020
-4.003
[2:Jl08J
[sJ
[23796J
[4J
[24788J
[4J
[24836J
[2J
[25036J
[6J
-3~
115
[29071]
-2 .. 490
-la91S
-1~"Z5
-1.004
O~s:;q
0.6'18
Oe64Z
.).913
1.0':11
lolOO
1 ~299
1.391
1.475
1.553
45.764
46.99Z
48.224
4S8
SO. 694-
-')7.345
-570158
-8~262
-!H,,~971
~6.136
-56.180
-50.603
-5.018
- .. ~ 025
51.932
-56.4Zl
-l.9H
~3.171
-5b~Z45
~1.9Z7
54.ftll
55.654
56.d97
-56.013
-55.904-55.741
~o ..
58.140
59.38It
60.629
61.B7It
63~120
Sept. 30, 1977
-55.583
-5S.1f32
-55~285
-55.147
-55.017
-7.197
a86
Oe 1 "
1.191
2~U..
3 .. 253
4.284
5.109
I'h332
0.728
0.654
0.584
0.517
0.453
0.3'il3
0 .. 335
0.279
0.226
0 .. 1 Te:.
0.127
0.081
0.037
-0.006
-0.041
-0.087
-O.12S
-0.161
-0 .. 1o,l7
-0.231
[liJ
(29593)
[2J
[32500J
[1oJ
[32524J
~O.039
-0.120
-0.059
0.lb3
0.361
1.1b2
i.06.6
0.974
0.887
0.805
4q~
[4]
[6J
-19 .. 148
-16 .. 039
-l6~ 936
-l5~ 635
-14~ 740
-l2e'564
-1.1 .. 482
-10 .. 40]
-9.)31
(aJ
(sJ
[10664J
[14996J
-59.14S
-58.982
-58.813
-58.639
-5d.lt62
-1l~650
DoJ
[l35S0]
-Sq.451
-Sq.302
-58.280
-58.096
-51.910
-57.122
-57.534
[8394J
[l01l6J
-25 .. 922
-18 .. 015
1.620
1061 ...
! .490
1.314
l.lb'S
675
40.884
42&098
43.31.6
44.538
[loJ
-13 .. 296
w
c
Be
[8J
-1
[47"'-] cm- 1
[0 .167J em- l
::Xe
~O~~~2~rncm-1
0::
Co
:::.
[2.137J
(')
::I:
Heat of Formation
The adopted. value of tlHf
is based on our third law analysis of unpublished muss spectroll'.etry data (7 points,
298
1400-1&110 K) of Hildenbrand (~J for t:he reaction Ni{g) .. NiC1 (g)
2l'liCH[;).
Our analysis of thin data yields second dod
2
third l~w values for bHf
of 1.J3.G!:1.3 kcal/mol and !l3.5!l.O kcal/mol. respectively, with i:I drift of 0.6'111.17 gibbs/mol.
29S
These values are in good agre~ment wi1:h a value of l'.>Hf
= 42.9.:5.4 kca1/mol based on t'he .1issociation enel'&Y Df '1I'i11-5 \<('.al/;r.ol
29B
reported by Bulewicz et al. t~) using flame photometry. Additional studies include o'!In analysis by Rao and Oadape (1) of the
equilibrium NiC1 (g) "'" NiCe) '"" 2NiClCZ) by the !'low method. Our ana.lysis of their data (10 points, 1243-1296 K) using auxili2
ary JANAF d::lta (~-' yieldS the following values for uHf296; 35. 9:!:1. 6 kcal/mol (second law) and 28. 5!O. 8 l<.callrno1 (thiX'd law)
with a very large dr-ift of -12.85:!:2.42 gibbs/mol.
equilibrium or the presence of side reactions.
The large drift probably indicates an experimental pr'oblelll such a.s lack of
Other studies on the heat of fOrIflut.ion are sUU':marized by Rao and n"dape (~)
a.nd are not considered heI'e since t.he uncertainties in these studies are very large.
Heat Capacity and Entr-opy
The 18 observed band systems of NiCl(g) are adequately summarized by Su.cho.'!l,"!'d (~).
All of these syst.ems have been observed
in emission only and the electronic states givin,. rise to t.hese transitions haye no1: been assigned.
analysis by Rao and Rao
85.934
8b" 226
M.511
66.791
87.066
[1507]
[9330J
-89~54B
-23 .. 621
-22 e SOl
-ZleH9
-ZO.2&3
-~9.592
&i
[6]
l>Gf"
15.832
10.426
76.988
H.5l4
78.036
l800
19130
2000
9.772
9 0 817
9.875
Sl~"92
-(G-W. .l(r
{.)
The only !'ot.dtional
indicates that "the uppe"!' and lower states arc 2DS/2 states but the :::'ower state is not definitely
identified with the ground state.
In view of thesc difficulties we have chose.n to use the electronic energy levels and. quantum
weights of Ni+(g) (7.) as an approximl!t:ion to those of NiCl(g).
This approximation generally gives upper limit values fer the
thermal functions; we estimate an uncertainty of .t3 gibbs/mol for 5 29B

Molecular constant data for the ground state are. assigned lissuming that the lower state of the G band system represents
the ground. state (5, 6). While this a.ssigrur.ent is not certain, the molecular constant d",-,,,,- faT' :most of the observed systems
are fairly similar-(~) so no gross errors will be introduced if this assignment proves incorrect. On this basis the adoptC!d
values of Be and we are from Rao and Rao (.) and Rao et 0.1. (~), respect:ively, while We?e and
Q.
are our best estimates.
!<-ef~rences
].
D. L. Hildenbrand. SRI interno'!ltional, pe.rsonal cOD"imunication, May :3, 1978.
2.
E. M. Bulewicz, L. F. Phillips and T. M. Sugden, Trans. ?aracldY Soc. ~, 921 (961).
3.
B. S. Rao and V. V. Dadape, High Temp, Sci.
'+.
JANAF Thermochell',ica.l Tables:
5.
l,
H1971}.
Nile) 12-31-76; NiC1 2 (g) 9-30-77.

S. N. Sucnard, "Spectroscopic Data," Vol. I. IfI/Plenwn~ New York, 1975,
1!.
6.
N. V. K. Rao and P. T. Rao, Curl'. Sci.
7.
A. G. Shenst:one, J. Res. Nat. Sur. Stand. 7liA, 601 (l!l70)'
8.
S. V. K. Rao, S. ?addi Reddy, and P. T. Rao" Z. Physik !..... 261 (1962).
589 (1969).
CL N I
:r>
en
m
m
......
:r>
(IDEAL GAS)
SULFUR HONOCHLORIDE (sel)
MONOCHLORIDE
SULFUR
GAS)
OnEAL
D'O ':: [57.1
CLS
(Sel)
:t
GFW=57.Sl3
oHfO '"
4.0] kcal/mol
S298.15 :;: (56.7
0.5] calJ(mol J()
oHf
GFW=67. 513
[37.2 ~ 4.0J kcal/mo1
298 . l5
CL S
::; [37.li '- 4.0] kcal/mol
EIElctronic Levels and Quantum Weight's
T. K
0
100
200
"8
24. '1002
220620
19.5135
19.242
113.894
-4.673
-4.129
22.3a~
22:.)Q)
18.546
PI.197
22.3Q6
22.395
22.389
17.491
11.l41
2.'744
3 0655
6.31'2
61.934
62.519
&3.073
63.598
64.096
1.290
8.199
q. tOS
!J.Oll
1:).'926
<;1.108
9.099
9. ::'91
9.oel
9.085
0:;.085
'iI.OS7
9 .,90
9.094
<;1.099
9.10"
<;1.11:1
9.117
2')JO
9.124
9.131
2100
zZ')':
2300
2400
2500
'f.13S
'f.l45
9.153
9.160
'1.\68
2t>OO
q~
7.700
116
<J.les
6>.738
67.695
bS.S6l
6". '352
1".~7'9
70.753
71.38]
11.966
72.'52 '
13.041
13.'534
74.0(12
64.570
4~'564
5~473
OS.4!
6'5.865
66.261
10.044
66.64Q
61.0')4
61.355
61.69,"
68.020
16.397
17.311
18.226
1<J.1.41
21.058
22.281
22.254
22.224
?Z.19l
22.156
76.~O3
b8~
336
M.Ml
68.937
69.223
6'il~ 501
2').'975
21.9'13
22.812
23.732
2Z~lZJ
24.652
69.171
1'0.034
70.289
70.531
1'..,.48
N.SH
?S.2S:}
15~6t<,9
76.750
5.410
5.110
oIlt .. 810
-0.2)2
-0.215
ZO~s.47
4.~H2
-0.183
20.483
217
-O~lU
'1.491
9.508
9.527
9.545
83.026
IB.Z(M.
5500
'5600
5100
5800
5CJOO
6000
q.564
9.394
9.603
q.623
9.644
74.802
48.'96
49.954
50.CJ13
74.'957
75.110
75.260
15.408
DO (Sf l-C1)
Z'le 742
20.678
20.613
44.231'
45.186
46.135
41.087
48.00\1
oItZ.146
B."''H
Sl.an
52.838
ZO~"18
20.154
20.29)
20.225
20.16t)
3.92l
3.626
-0.19"
-Q~153
-O~
139
3.335
-0.126
3.042
-0.113
-Os 100
2 .. 752
::u
.
From this
(2.,),
comparison with bond energy data (1) for other
halid~
:>
DO (S-Cl)
i!I:
o(')
::t:
q) for
Factors which can influence

It seems likely that
For these reasons, we believe that the llHfO
based primarily on his a.nalysis of the c.hemiluminscence work of ?erona
13.981
14.156
7 322
H.ltM
n.645
1I3~888
(~)
The results adopted here predict
-0.329
-Oe30B
-0.288
-'.).268
-G.250
82.661
64.052
84.214
value 09!J kcal/mol} recently reported by Takacs

et a1. (.?) is suspect.
6.928
6.&Z2
6.315
6.')13
5.1\0
9.413
83.552
83.121
IfLcchanism rather than what is actudlly produced by the H/SC1 2 chemical reaction.
ZI.:Jb2
20.99Q
20.934
Z~. 6n
1:Q.806
';'1.403
::t:
may be too low due 'to the [or-pation of some Hel in higher vibrational levels by an energy exchange
3'9.521
40.461
9.424
9.440
'iI.<\'56
82~94b
DO
in comparison with simil-'!lI' d-'!lta
13.091
73.282
73.463
73.b41
73.616
63.379
their estimate of
-0.351
al.b88
81.890
82.089
82.Z83
aZ.474
5,,1)~
the DO va.lues es'tima'ted from infra.red chemiluminescence studies have been discussed by Perona et a1.
gr-ound stolte as a single level (}) with a quanturt we~ght of li.
-O~6.9
'TI
We note that the rE:sul'ts from this study
predict that D'O(S-C1> > DO(SCI-Cl) which is inconsistent with established trends in the bond dissociation energies
-0.452
-0.425
-0.:399
-':).375
9.3'93
5DO
5200
5300
ot:her oono- and dihalides. such as the silicon chlorides, silicon fluorides, and sulfur fluorides.
8.482
8.169
7.855
1.546
7.235
720716
1240:;08
<iP 08
result, we calcula'te MlfO(SCl, g) :: 25.5 kcal/mol and DO(SC1) ::. 68.8 kcal/mol.
-1.81Z
-\.684
Zl ~369
21.31 ~
21 ~24a
21 ~ 187
210124
81.0506
81.271
81 82
2l~S9q
:I>
Z
:I>
We calculate t.Hf" from an
-1.955
-1.568
-1.463
-1.367
-1.2T'"
-1.198
c:..
From 'the observed higheS1: vibrational level of Hel, they es'timat'ed <'In upper limit to D'OCSCI-CU of :;. 58 kcal/mo1.
34.842
35.176
36.710
31.646
38.5193
SO.6lZ
22~O40
[2.04]
have maS\lred the hydrogen chloride infr<lred emission from reactions involving Hand D atoms with SCI
H.980
33.911
9.324
9.337
9.350
9.364
9.318
4600
4700
4800
49JJ
5000
(~)
Perena et al.
21.544
21.481'
Zl.oIt28
19.oIt03
19.657
79.90"
80.14680.381
22.0eH
!1::
re
estimd:ted value for 'the priJnary bond dissociaticn energy of Se1 2 of 69.7!3.0 kC-'!ll/mol, using auxiliary heat of formation data
from JANAF (.!.). The value of D'Q(SCl-Cl) is obtained from the relationship b'C{SCl-Cl)/t.Ha'Q(SC1 ) :: 0.551.0.03 with 6Ha (SC1 '
2
2
O
126.810.'3 kCdl/mol (.!).
The value of the ratio is taken to be the mean of 'three values calculat:ed q) fOr'Sf (O.53iO.05).
2
SiC1 (O.5HO.Ol), and Sii'2(0.54.!C.D3)'
Converting lIH!O to 298.15 K, we obtain lIHf29S(SCl, g) '" 31.Ll kcallmol which is in
2
reasonable agreement with the previous estimates made by Mills (35!:5, ~), McBride et <!i1. (3<>.0. ~). dnd Benson (3S.5!2, !:.).
32~O~.il
9.267
9.276
9 ..,89
'9.300
9.312
,,5~'l
-2.,2901t
-Z.1l5
[2.08J
Heat of Fo~~.!!~
The adopted results are .M!f'O(SCl, g):: 37.2::4.0 kcal/mol and Dg(S-CU:;: 57.lt4.0: kcal/moL
-0.611
-').'516
-0.'50102
-0.511
-0.48t
3600
3100
12~519
-3.b85
-3.3101t
-3.000
-2.731
-Z.498
WeXe ::;
tte :: [0.00176] em
10.012
9.151
9.431
9.113
S.7et7
79.5'\)8
18.814
79.142
7Z.U3
72.318
-5.35~
cm-~l
[536) em-I
[0,24060] cm- 1
21.654
18.31~
9.237
9.247
9.257
a(,.~3b
-8.n5
-7.062
Be
30.195
H.l22
9.228
"tOO
1t2,)'l
4300
. . 00
We
-2Z.34i;l
-l5.556
-0.825
-0.777
-J.731
-0.689
:;200
HOO
3400
}500
n~9"14
[4J
-2Z.'5!e
1l.b'99
11.370
li.044
10.719
[0.393
78.021
71.470
7le6B9
14~~H2
13.702
[2]
21.901
21.859
21 ~ 81 )
21.76:)
21.1')1
90Z19
1l.HS
14.723
14.382
(I.;OOJ
25.514
26.496
27.419
28.344
2<>'.269
3Ioe
70~n9
15.066
Ki
l2J
[25000J
21.991
21.951
77.084
11.015
16.796
16.4'5'
16.101
15.756
!S.l,.ll
-3S~'9n
-L.123
-1.055
-0.991
-D.'HZ
-0.876
17.719
17.~"7
22.35)
22.3}1
22.308
l7.B4-b
I"4fINITf
-76.851
13.365
13.029
12.695
12.361
12.029
Q.193
3900
4"0
~8~
22~l61
22.
9.201
9.210
3AOO
37~418
31.3Cl6
11.837
12.747
13.659
14.571
IS.483
65.)21
3000
28."
2Q:)0
I!
35.QS2
35.623
22.33J
22.155
22.372
S8~476
59.232
'5'.1.962
&0.0'51
&1.3D
19i)O
:'"
-Il.sse
&3~OSO
l60i)
III
....
18
<
26~442
&4.453
65.6&7
1700
1800
30.b7Q
lS.47?
1).922
L.8B
13~
....
37.395
36.786
36.331
o.Ot 7
1500
II
-2.341
-1.641
-0.861
0.000
37.20)
37.388
56.696
56~b96
1400
II
&4.212
57.504
57 .050
57.722
1100
1200
ii
INFINITE
56.75t
lOno
CD
)~OOJ
53~202
~9.355
700
.... Kp
47.801
61.353
900
AG..
31.210
::5~ i64
32.924
30.120
56.6Cl6
6~(H7
.'0
......
o~oo')
'l.l00
'l.U6
-1
i~
0
kallmoJ----_
1.220
8.456
9.973
'00
6<n
~
"U
w-w_
4:-')
50O
::r
'<
!II
(')
::r
----a'bWI/mol---_
CpO
-(GO-H"_>rr
S"
by roughly 13 kcal/mol whi ch seems reasonable by
systems.
m
i!I:
o:I>
r
III
Heat Capaci LY and Entropy

We estimate the S-Cl bond length to lie betweefl those for 5C1 2 and S2CIZ (!).
The value of Be is calculat:ed from the

6
adopted re'
We use Badger's rule (ll to estimate a value for we' The equation is writtP.:n as w~ :: J 159 x 10 /].l(r -d )3
e
i
and. we use molecular data q) for SiCl to determine the constant d
:: 1.172.
The value of Xc is est:U:na.ted from the expression
ij
xelJ..L./2 :: 0,01595 calculated from data for SiCl (~).
By analogy with SiCl, Sir, and SF, we expect the ground state electronic
l
configuration for SCI to be 2n. The ground state splitt'ing (liOO em- ) and doublet pi state at 25000 em-I ar estimated from
sn.....
those observed fot' Sf (1).
""c:
McBride et al.
(~)
0.3 c,ll/{mol K) at 10000 K.

:1'0,6 cal/(col 10.
(I)
have previously estimated thermal functions over an e)(tended tel':'lperl:tture range (0-6000 K), using
molecular data similar to O1)rs.
Theil' entt'opies are consistently higher than our values by 0.6 cal/(mol K) at 298.15 K Bnd
The difference at 299,15 K arises prirna.rily froUl the electronic contribution caused by tre.!l'ting the
We believe 'that the uncertainty in S298 sh'ould no't exceed
The.ir estil!late of UleXe " 5,95 cm-'" (~). obtained ass1..llLing a line.!lr Birge-Spaner relation, seems ra'tr.cr high
(~)
for SiCl. Sir. i!lnd Sf.
"U
"U
m
m
i!I:
Z
1.
SC1'2(g), 6-30-78; Sf(g) ,lnd SF (g). 6-30-76; SiF (g) and SiCl'2(g), 12-31_77; S2Cl2(g),
2
2
6-30-18; SiF(g) and SiCl<g), 12-31-76; CHg). 6-30-12; F(g), 9-30-65,
2.
K. C. Mills, "Thermodynamic Data for lnorganic Sulphides, Selenides. and Tellurides." Butterworths, London, 1974.
3.
B. J. McBride, S. Heimel, J. G. Ehler'S, and. S. Gordon, "Thermodynamic Properties to 6000 K for 210 Subs'tances Involving
4.
S, W. Benson, Chern. Rev.
the First 18 Elements," Nat. Aero. Space Admin NASA SP 3001, Wa,shington. D.C.
1.!.
CO
eo
(1963).
23 (1978).
5.
M. J. Perona, D. W. Se'ts@t', and R. J. Johnson, J. Chern. Phys.
6,
G, A. Takacs. J, Chelr" Eng. Da'ta
7.
R. H. Badger. J. Chem. Phys.
~.
2.174
g.
6384 {1970>-
U97S},
128 (1934),
June 30, 1918
Z
~
CL S
...
.....
olio
.....
CD
CII
N
!-
.....
'V
:::r
CHLOROSULfANYL RADICAL (S2Cl)
<
":::r
(')
CD
CHLOROSULFANYl
( IDE A L
T. "
Cp.
o.oe-o
-2~9IH
J2.11f1
69.199
0.000
1.2.1':14
12.629
13.17(]1
b9.875
73.479
76.383
b9.799
0.0.23
1.277
l.579
13.3&6
76.606
80.880
82.691
72.292
8't.2:91
fi!.
300
400
5<0
::"
bOO
CD
HO-Ho_
-2.151
-1.143
".
....
CO
-(G'-I1"...)rr
79.763
PI
!'"
S"
Sta'te
JNFIHiTE
9.111
10 .. 969
Z
0
-,---0.000
58.2:55
65.166
69.199
0
100
i!OO
<
5296.15:: [69.8
tHfg :: 19.0
o,SJ cd.l/(mol K)
::!:
10.8ao
70.2a7
71.225
3.908
5.254
Itcal/mol
&HF
19.000
10.165
19.013
16~ 716
13.255
17.411
16.406
1~.591
700
13.~18
bOO
13.606
.00
13.668
1.3.713
85.740
75.437
10.396.
13.7"6
13.772
13.79
UI.8C8
13.821
tJ7.048
tJ8.246
89.349
90.371
91.32:5
77 .306
78.169
78.987
7'1.764
80.503
716
li;!.092
13.470
14.851
16.232
-11.60'+
-11.580
92.217
93.0!>b
93.847
94.596
95.307
tJ) .208
81.8S0
62.523
83.139
83.730
17.615
18.996
20.383
21.7obS
B.1S4
-11.54'jl
-11.558
1900
2000
13.tH2
13.8""1
13.8"8
13.8!l5
13.8tO
2100
2200
BCD
24(10
2500
13.865
13.8t9
13.872
13.876
13.819
':1'5.983
96.628
97.245
'J7.835
98.402
8".297
84.843
t;5.369
65.816
86.366
210.540
25.927
27.314
26.701
30.089
-11 .. 657
-11.691
UOO
2700
2hOO
13.B82
13.tJb4
13.be7
13.890
13.893
98.946
99.470
99.915
100.4b2
100.933
86.840
81.298
87.142
hS.172
88.5s9
31..477
32.8bS
34.254
3S.b43
37.032
-11.900
-11.961
-12.02Q
-12.096
-12.169
B.tJ.,.?
13 .900
13.90'1
13.9(;9
13.914
101.389
101.830
102.258
102.613
103.077
88.99569.389
69.773
'JO.l"()
90.510
38.421
39.811
.. 1.201
42.592
lt3.983
3eCO
13.':><20
3SOCO
13.921
13.934
13.':143
",o00
13.9~2
lQ3.4Q9
103.850
104.222
104.584
104.937
90.8M
3700
92.\99
45.315
46.767
48.160
49.554
50s949
<tlOO
4200
4300
4400
<t500
13.963
13.974
13.961'
14.000
110.015
105.261
105.b18
luS.947
106.269
106.56]
92.822
93.U4
93.11-19
9).108
4bOO
14.o:n
4700
14.048
14.0t>1
14.oeb
lolt .107
106.8'12
107.194
10(s490
107.780
108.065
93s991
94.269
94.54i
9 .... 606
95.011
1000
1100
1<::00
1300
1400
1500
1600
HOO
H:OO
29('0
3(,0(}
31CO
32(;0
::;300
,,"00
3%0
3bOO
4BOO
... ..,,00
~o~o
73.3J4t
H.ltze
91.';:10
91.54t!
91.877
9Z.~J4
6 .. 610
7.974
9.343
10~
.Gr
19.000
1ge154
H~.171
14.891
-11.709
-11.668
-11.634
-U~5b3
-11.550
-11.5106
-11 .. 575
-11.596
-11 .. 624
-11.740
-11.789
-11 ~a43
-12~24'5
-12
~324
~12~406
-12.49)
-12.579
-12.670
~12.76io
-12.860
-12.959
-13.060
-7p6eo
10.426
7.731
5.420
-7.!'.l95
3.304
1.312
-0.410
0.815
0.45'9
0.177
21.506
28.623
29.742
30.665
31.990
-1.b70
-1.691
-1.711
-Is 730
-1.748
-i.165
-Is iS2
-Is 198
-1.f:i14
A!'/5 2 CI Z ma.trices are Illercury arc photolyzed during deposition (2.), and when S2C]2
-1.829
et d1.
flash photolysis of S2C1Z a number of transient Dands in the r~gion
M.9b9
-14~16Z
-1.908
-1.920
-1.932
44~533
-14~4Z6
45 ~68a
'06.845
'08.002
"t9.1b7
14.254
llo.2EJl
14.310
14.340
14 .. 370
109.671
109.92-4
110.172
11 0.417
110.658
96s550
96.763
'H.012
97.,237
73~475
-1".927
-15:.05"
-15~lB2
50 ~3.30
51.495
!)2 ~666
53.835
555009
-1.9"'3
-ls95~
-ls96~
-1.974
-1.96ft
-1.99ft
-Z.004
recent inde11!2 kcal/mol
based on sligh'tly different <'!.'..txiliary t.lif datum for S2C12 (-7.7 kcal/mol) thdn wh4t (-3,6 kcallmol) lolalS used here.
-ls!S48
-l s 575
-1.601
-1.625
-1.648
-ls643
-ls6S7
-ls870
-ls8a,-ls896
-15.312
-15.442
we cdlcula'te 'that l>Hf o for S2C1(g) is less than or equal 'to 20.8 "cal/mol,
21.957
23.062
24.169
25.21'9
26.390
38 ~ 795
39.937
C.l.081
42.230
103.379
76~331
(1),
pendent analysis of these thermochemical data fo!" S2Cl2/S2Cl was made by Takacs (~) who reported lIHf'D(S2Cl, g)
18.661
19.157
20.855
-13.710
77.7M
79s199
June 30. 1978
data for gaseous Cl and S2C12
-1.38'5
-1.422
-1.457
-1.4t89
-1.!H9
-14.303
97 .~5a
(]:) have studied the infr<i1'ed emission from v:ibr'l':!tionally ~xcited He] and DCl fol'lf.eci in the reaction of H
Ib.473
17.5b5
66.380
67s 794
b9s211
10s629
1Zs0'51
~900
Per-ona et a1.
and D atoms on 5 7 C1 2
from 'their observation 'that 'the highest He]. vibration;'Il level occupied wus \I = 7, they ot.'tained an upperlimit estima'te of the first DOnd dissociation energy fo!' S2C12 of D'O(S2CI-C1) ,:: 53 kcalfmol.
Combining this
va.lue with lIf-lf(l
-1.1lt')l
-1.20...
-1.255
-1.302
-1.3""5
-l.oa~
Heat of Formation
1l.O43
12.124
13.Z10
14.295
15.362
95.328
95.581
95 .. 830
96.074
'H's3l't
6000
S-S '" [1.90]
-.9419
-1.022
-.547
-.667
0 '" [.1.]0
(2,OOJ A
Produc't of HOIl'l<e.nts of Inertiu:

114
6
IAIBIC '" [4.8512 x 10] g,3 cm
-.772
-sS65
lOd.)44
108.619
108.888
109.154
109.<11'"
58CO
[S50]{U
[2J
[2]
5.655
b.731
7.806
H.885
'7.96'0
-.408
59 s 342
60s 746
62.151
63.S59
7if.902
5-Cl
-s05~
33~l1B
-14.51t9
-14.b76
-14.600
Bond Distances:
-s2"6
3" ~248
35 ~380
36.517
37.653
-13.944
-14.063
[200](1)
1.352
2.428
3.505
4.580
-13.163
-13~826
Point Group" [C ,
[2J
[30000]
2.0 kcal/mol
cm- 1
0.273
14.175
14.200
14.226
5700
-1.204
"1.891
-0.608
14.128
~500
-2.369
W J
(5001<1)
[26000J
[230001
Vibrational frequenci~s dnd Degener'iiCLes
&i
ll.Hf 2ge ,1$
CLS2
2,0 kcd/n:ol
18,8
[2J
[2Al J
( 2A l]
[2A
-4.22~
"2.982
5300
S4eo
5toOO
INFINITE
-35.311
-14.464
10.478
5100
5;1'(.0
14.1~1
Log Kp
-13.268
-13.37E>
-13.486
-13.598
52.344
53s 741
55.139
56.539
57.939
i'~
[2B,J
""
CCI
GfW :: 99. 573
ll.Ha O = 140.9 :!' 2.0 kcallrnol
CLS2
Electronic LeVels <'!nd Quantum Weights
i:I
III
( S2 CL)
GFW=99.573
GAS )
:D
CD
:""
C
RADICAL
(IDEAL GAS)
In the same
paper, Perona e't ai. (!) also used tr,e infrared chemiluminescence technique to medsure bond dissociation energi.es for CI and
Z
'the first 5-Cl bond in SC1 2 ,
w'hile this technique leuds to resul'ts in dccord wi-r:h 'the known thermochemistry of C1 /Cl (~), it
2
appears to give biased results in 'the case of 5C1
(see 5CICg) table for discussion),
Fuetors which can adversely influence the
De values determined from infrared chemiluminescence s'tudies hdve been discussed by Perona ct' al.
(l).
In a recan't review of the 'thermoehemistr'y of sulfur-containing spe.cies, Benson {~) has shown 'that in
R equdl 'to H, alkyl. Dr dryl the first R-S bond dissociation energy exceeds the second one by S S.!.L.CI
same trend holds for R=Cl, we obtain lIfh:'O :: 9 S kcal/mol for
lS.J!l.O kcallmol by combining the value of
compounds with
Assuming this
:: 2 S2ClCg) which leads to flHf'O(S2Cl, g) "
wi'th JANAf
S2C12 and 52
(~),
We choose: to adopt a D.Hf'O value of

values of t.Hf
kcallrnol which L" a weigh'ted ..'IIverage of the two results derived above.
The
a't 298.15 K and of lIHa e at 0 K dr-e lS.tL-2.D kcul/mol and 140,9s.2.0 ]o;cal/mol, reSpiectively.
Using JA)\Af C03.t:a (~),
we find 'tha't the bond dissociation energies in the S2Cl radical are D'O(5 -Cl) :: 40 2 kCdl/mol and DO(S-SCI) ;;: 83.9 kcel/moi.
2
Heat Capaci'ty and Lntropy
5 2 Cl hus 19 valence electrons, and according to the WalSh cor!"elation diagram (~), the radical should h.lve u bent struct\.:!.'"
with a bond ane;le somewhat greater than ,hat <102.0, ~) fou.nd for the 20 valence electron moleCUle
angle of 105
estima'ted from e~~~riment.:tllY :nea5ure=3~tructura.l ddtd (~) for ~?C12'2SC17' and 52.
I A '" 3,3357 x 10
, I B :: 2.8214 'j( 10
,a.nd I,..:: 5.1533 x 10- g: cm .
Wight and Andrews
matrices dnd alkdli
fr'eqllency wdS
We adopt d C1-5-5
and 5 Cl? (~),

C~;DO I!nd
calculations (~) on S2C1
2
2
supporting our adopted val\.:,
The S-Cl and S-S bond distdnces <ir'
which is int:er-mediate becween the me<'lsured angles for SC1
as a function of bond angle show an energy minim_urn at 100 0
2'.
490
(U
have
obs~rved
an
ubs~r-pt:ion
S2C12 matrix reactions.
band system at 21930-26178
The prinCipal mop,ents of tnertia 03r-e:
C11'.-l
in 'the absOl.'ption spectrum.
WC estimate
:: 500 em
base,j
on th~ 5-Cl stretching frequencies for 5 2 C1 2 (466 dnd 461

, .?.), Se1
(579 ern-I, ~), a.\1d SC1. .j. (S30!.30
~).
the '-'2
2
2
bending and
S-S stretching frequenCies are
by similar compdrisons to that for \11'
The value of \1
is chosen to lie
3
l
bet:ween'those
V observed for S2C12 (546
(590 em- ).
An absorption band system has btoen observf!d aT
cm- l when gaseous
is flash phot'olyzed (:!Q. ~J), .,...;")en
matrices
(2.'.
cg)
reacted with alkali metal atoms in ar-gon
Wight and Andro.ews C!.), dlong with McGrath (l). have assigned this spectr-um cO the SZCl radical while Donovan
believe that: portions of the [;pectrmn are due to SCI and
In
Donovan et .,1.
the knot,.;n electronic levels fOr the isoelectronic r'ddicdl cations SC1 " (!), OCl.:;: ~,and
2
three excited states for S2Cl which should give rise to transiti.ons from the ground state
attempt is ma.de here to mdke definite assignments for the observed absorption Spectra
'this will I'~quire the results of higher resol"'tion e'Xpcrimerrts.
(ll) observed dur-ing
which may be due 'to S2Cl.

.j.
(2., !Q.,
<13..>,
we predict
the 20000-30000
and
By analogy with
existence of
region,
No
g)
assigned to 5 C1 since
2
We prefer 'to predict the electronic configclrations for thf:!
ground and. excited st:at:es from the Walsh correlation ciidgram (5) and to est:iffidte their f'elativoe 'term values based on 'the
(!. ~1) observed in the photoel;etron spectra of SC1 , OC1 , .:l,nC

2
2
the factors considered in making these estimate.s can be found on the Sf?.j. gds tabl~ (~).
The
vertical i.onizat:ion potentials
contribution from the excited states <.trnounts to only 0,02 cal/Cmol K) de ~500
A detailed description of
electronic entropy
1(,
Additional suppor-t for the existence of the S?Cl radical is provided by t:"1"te matrix photOlysis wo"(')( of Herring ,'!'t dl
who r-eported observing its [SR spect:rum at 4.2 Ie
References
~?erona, D. W. Setser. and R.], Johnson, J, Chern, Phys. 52, 6384 (1970),
2,
JPJ.IAF Thermochernl.c~l Tables: Cl(gl, 6-30~72; S2C12(g), SCl(g}~anJ SC1 (g), 6-30-78; H(g), 2_31_77; HCHg), 9_30_64;
2
3.
23, 17li (1976).
CLS2
4,
S. \oi', Benson, Chern. Rev, 78, 23 <19'78).
S.
A. D, Walsh, J, Chern. Soc:-1953, 7266 (ISS3).
6.
F. G. Herring, C. A. McDowe~and ,T. C. Tait:, J. Chern. Phys, 57, 4564 (l972),
7.
C. A. Wight and L, Andrews, J. Ka1. Spectt'osc. 72, 342 (1978).-
~?(~:'T!k;~;:7}.S~~~~~'E~~~3~~~!;
~:
10,
11.
12.
..
~: ~~~~~\:h=~ R~:~~si..~n~6~(~~~~Lchem. Fhys.~1:t. L.,
20 (l974),
W. O. MCGrath, J. Chel!l, Phys. ~. 297 (1960).

Donovan. D. Husain, and P. T. Ja.ckson, Trans. faradAy Soc. 64, 179B (1968).
A. B. Cornford, D. C. Frost, f, G. Herring, and C. A. McDowell, J:-Chem. ?hys. ~, 2820
R. J,
(1971).
):to
en
rn
rn
-I
durlnp, mercury arc photOlysis of ArlS C1

2 2
They assigned this bane! sYStCl", to S2C1 d:,d $uggt!sted that: the S-Cl s~~etehing
based on the observed vibriltional
::r:
(~)
):to
SILICON KONOCHLORIDE (SiC!)
SILICON
MOHOCHLORIDE
----_
...
( IDE A L
T,'"
,,
lO.
f.O
0.0
0
1000
1100
1200
noo
HOO
1500
1&00
1100
1800
1900
lOOO
GAS)
CpO
(SICL)
GFW-S3, 539
so
.... - - - -(GO-II"_)fI'
Ir'-Ir'_
CLS
&Gr
looK.
INFINITE
--JIl
0.000
n.IS6
51 ..... 51
56>.816
INFINiTE
-2.362
"".90;'
46.904
6~.2:S4
-1.6'8
-0.828
0.000
47.216
47.382
47.400
.... 1'80
.2.265
)9.74'
1 .. 55'
56~869
56.816
59.354
61.]08
57.1.~
47 .. )'9
'\1 .. 341
"".241
19 .. 698
8.110
8.80]
0.016
0 .. 880
1.756
n.U8
h .. 598
-15 .. 121
8.8"
8.901
8.938
8.964
8 .. 964
62.'919
58.520
S9 .. Z4tl
59 .. 955
60.b28
61 .. 267
2.639
41 .. 1U
.6.992
52 .. 079
29.. !UI 1
-11 .. 615
46 .. 842
"6.680
27.103
-7.0\44
24.. 647
12 .. 207
-4 .. 853
64 .. 289
65 .. 480
66.534
61 .. UO
9.0Dl
9 .. 018
9.031
9 .. 047
' .. 059
68.331
69 .. 121
9 .. 071
9.081
9.094
9 .. US
9 .. 116
11 .. 123
7Z .. 2h
1Z .. 193
73 .. 285
69 .. 8ft3
70 .. S13
71. .. 138
56.&16
57.196
M.S7l
62 ..... 3
62: .. 985
63 .. 499
63 .. 988
)~528
4 .. ft20
s.. :ns
6 .. 213
1.. H2
8 .. 013
8 .. 916
9 .. 820
10 .. 72'5
2100
noo
2ltOO
2'500
9 .. 127
9 .. 137
9.148
9 .. U9
9.16'it
tRfO : :
She.Is ::: 56.816 J: 0.05 gibbs/mol
46.9 .t 1.6 kca.l/llllol
C lSI
AHf'298.lS :: 47.1< ~ 1.6 kcal/mol
46 .. 506
+6.322
+6 .. 128
+5.925
+5.112
45.'U9
4II'
- .... us
-29 .. 134
-21 .. 920
-20.291
-9.2.)6
19 .. 186
17 .. 382
-3 .. 931
1 ...... 99 ....
-2.521
-1 .. 971
12 .. 62310 .. 268
-1 .. .1.66
-1 .. 496
(~)
x 2n1/2
(l)
2ll3/2
!e'
Ee~
J!.i
207.2
cm-
-1
-1
~~
!!!.e!.e'
~~
cm-
2.063
0.2539
0.D0151j.
533.5
'2.063
0.2539
0.00154
533.5
2.15
295.2
0.72
A Et-
23010
2.352
0.1970
0.0007
('',2)
S 1:'"
34107
1. 984
0.2769
0.0020
703.8
3.9
(.!.Q,)
B' 2t:,
35618
2.035
0.2598
0.00240
509.1
5.6
'n
41165
1.942
0.2865
0.0009
671.5
2.'
D 2n
44$43
[2.063]
(0.2539]
656.8
3.8
(g)
[0.0015-4]
2.15
(1)
<,!!.,!l)
-.985
f.p cm- I
State
Source
c..
)10
)10
He4t of rormdtion
The .,.dopted value is based upon", third law analysis of effusion mass spectrometric datd by Farber
~Hr29B
(.p
who obtained
= 21.1 kcd/n:ol for Si{g) -+ SiC1 2 (g) ::; 2 SiCHg). With duxiliary JANAf data (~) this yields o.Hf29B :: 47.4.t1.6
The error estimate is somewhat higher than that given by Farber and should more accurately reflect the uncertainties
kcal/mol.
H .. 7SZ
64 .. 453
64 .. 897
65 .. )21
65 .. 128
66.117
11 .. 632
12 .. 539
13.. 448
14 .. 358
15 .. 269
45 .. 251
H .. 02.1
3l..025
32 .. 629
32.41)
7 .. 927
5.70B
.... 107
2. .. 517
0 .. 938
-1 .. 083
-0 .. U4
-0.499
-0 .. 289
-0 .. 102
in. relative cross-section values.
14 .. 197
lft .. b2Z
75.028
75 .. ft is
lS .. 792
66 .. 492
66 .. 152
61' .. 198
U .. 5ill
61 .. &56
16 .. 182
11 .. 095
18 .. 009
18 .. 11124
adopted value.
19 .. 6t,1
32.238
(l)
yields
DO ::
-0 .. 631
-2.195
-3~ 7 ..6
-S .. 288
-tt .. 824
0 .. 066
0 .. 219
kcal/mol for
0.,356
0 .. 48'"
0.591
Jl .. l61
lJ. .. 065
30 .. 869
30 .. 67)
)0 .. +77
-8 .. 1S1
-9 .. 812
-11 .. 382
-1.2 .. 889
-l't .. J89
0 .. 102
SiCl~>
00
The value of
may be campar'ed to the a.verage (per bond) hears of
SiC1 3 , and SiC1 2 , respectively
A linear
93.8 kcal/mol in good agreement with the
Similo!lr extrapolations for other electronic sta.tes yield highll!!r values; Gaydon
31 .. ",7
31 .. 651
31 .. 456
32 .. 042
A value of 88,3!..3.0 kcal/mol is obtained far D'O using auxiliary JANAF data (3,).
Birge-Sponer extrApolation of the ground state vibrational data

from the B' 2tJ. state.
2200
GFW :. 63.539
Electronic Levels and Molecular Constants
----~
0 .. 000
1.826
8 .. 296
8.nl
~n .. 5'1
(IDEAl.. GAS)
3.0 ke&1/mol
j:
Syuetry Num.ber = 1
....
<UIt'
Dg ::; a8.3
(I.!)
obtained 10lji12 xcal/mol
atomiz~tion
of 94.7,96, dod 101.9
(~).
2700
2800
2900
'000
9 .. 179
9.189
9 .. 200
9 .. 211
9 .. 222
lb .. iSZ
16 .. 498
76 .. 833
77.156
71 .. 468
68 .. J.66
68 .. <\70
48 .. 163
69 .. 0<\7
69 .. 322
ZO .. 7SS
21 .. 676
22 .. 596
23 .. '5l6
ZC, .. 438
0 .. 799
0 .. 888
0 .. 911
1 .. 048
by Singhal and Verma (3).
3100
3200
HOD
)400
3500
noD
3100
3800
3900
4000
9 .. Z3)
77 .. 771
9.HS
78 .. 0M
78 .. 1lt9
18.625
79.8'4
9 .. .2'51
9 .. 270
9 .. 283
69.590
69.8S0
70.103
10.350
10.5'90
25 .. 361
26~285
27 .. 2:10
ZS.Il6
Z9 .. 06,.
10 .. 280
30 .. 081
29 .. 885
29 .. 688
29.4'90
-is.8H2
-11 .. 366
-18 .. 845
-20.318
-2:1 .. 789
!e120
1..186
.1...248
1.306
1.361
i .. 2}o\
1. .. 172
These aI'e in excellent agreement wJ.th those of several other lnve.s"tlgators (5-10, 12, 13, 15).
Spectroscopic information for the A 21. state is also taken from Singhal and Verma (3) and yields
than an earlier study by Sanii and Verma (5).
Rai
(,Z">
<.~)
and Hishra.
70 .. 825
1'9 .. 993
-62.668
-20.993
n~053
9 .. 325
-6Z .. 167
-62.865
-19 .. 8:n
-18 .. 672
9.341
9.157
eo .!.)@
19~902
11... 495
30 .. 923
31.855
32: .. 788
-17 .. 509
11.108
H~723
-62 .. 964-63 .. 064
)...074
0 .. 9&1
-16 .. -"1
0 .. 193
-63.162
-63 .. 260
-63.357
-63.453
-63 .. M8
-i5.llS
0 .. 809
0 .. 129
O.. 6S2
0 .. 519
0 .. 509
11 .. 276
(~).
differ~n~l!io~cu~r ~nstcll1.ts
dI"e taken from Ovcharenko (6) and
The molecu14r constants for the S'
taken froln Verma (10) ilnd are in good agreement with the less precise measurements by Ovchl!!renko (11).
~2rr
~c
state are
The vibrational
state were taken from Jevons (12) while 'the rotational constdnts are from P~dey (13). The latter
differ slightly f['oll'. those of Ovcharenko (~).
The s;i"n spli'ttings of 2.727 cm- l (!..Q.) and 10-12 cm- 1 (l3~~) for the B'
and C states, respectively, hdve been ignored in our c"lculations.
19 .. 156
f9 .. 4U
79 .. 659
9.296
9 .. 310
sta~oe
Molecular constan"t's for the B 2r
and show good agreement with those -of Ovcharenko
properties of the
The vibrdtiono!ll consUmts for the DZn state were taken
from Oldershdw (ll) t since no rotational study is Available we have used the ground state Be and a
in our calcula.tions.
This introduces a nearly negligible error in the thermo!ll functions.
e
Oldersr:.aw
as first .s.pproximdtions
(!l)
addition",l sets of high eneZ'gy levels but these .,,['e not included due to uncertainties in their states.
has observed two
It should be recognized
that the Ioi:- state observed for Sir and SiI (2) has not been discovered for SiCl; by and logy with SiF and SiI it is expected to
;"
o
:II
ltl00
4200
4300
,.400
4500
9.374
9 .. 192
'.It11
9 .. 430
9 .. 450
80 .. 370
80 .. 596
80 .. 817
81.034
8L .. 246
11.916
)4~660
72.UO
)S~S98
72 .. )20
36 .. 5]8
37 .. 480
72 .. 515
72 .. 107
38 .. <\24
-14 .. 004
-12 .. 829
-11 .. 652
-10.471
lie .'It 26
,OOC~3 ,000
mentioned above.
em-I.
The stated Wlcertai'nty in the en'tr-opy should a.ccount for this level <is well as the split"tings
The ground st.,te
as two distinct levels due to the split.ting of this state as expressed by the
9.,.72
9.ItCJIt
! l .. 4~
81.658
81.858
82 .. 054
82:.247
4900
9 .. 511
4900
5000
9 .. 51t1
9.566
5100
5100
5100
5,.00
9 .. 591
9.618
9.646
5500
....
5600
5100
5900
60ao
9 .. 67't
'h703
9.734
9.765
9 .. 797
9.830
9.861
8Z .. ltl7
82 .. 623
82 .. 801
82.9111
12 .. 1195
73 .. 079
73.260
73 .. 437
73 .. 612
39 .. 370
'i-O.118
1tl .. 269
42 .. l22
43 .. 177
-63 .. 640
-63..732
-63.822
-63 .. 909
-63 .. 994
13 .. 783
" .. U5
45 .. 095
"6 .. 059
47 .. 024
993
-64 .. 077
-6 .... 158
-64 .. 235
-64,,311
-64 .. 383
48 .. 965
4'9 .. 90;0
50 .. 918
51.900
52 .. 884
-6\.453
73.951
14 .. 117
74 .. 279
83 .. 165
14 .. 1t]9
83 .. 340
n .. 596
83 .. 513
83.683
14. .. 751
74 .. 904
7'5.054
75 .. 202
83.&51
84 .. QU,
"7 ..
-61t .. 520
-64.584
-64 .. 646
-64 .. 704
Dec. 31. 1960; Sept:. 30, 1967; Dec. 31, 1916
-9 .. 292
0 .. 441
-8 .. 108
0.371
-6.926
-5 .. 737
-4 .. 553
0.115
0 .. 256
0.199
-~ ..
358
-Z.168
-0 .. 976
O.Z17
1 .. 412
0 .. 1"
0.091
-0 .. 009
-0 .. OS6
'.010
6.l06
-0.230
1 .. +09
-0 .. 270
m
I
m
In
....
I:
N
rn
c::
References
ii:
This leads to slight:ly biased results at low temperatures (below SOOK); the stated
All molecular conS'tant data has been corrected to reflect the natural
1.
H. farber. pri va te conununica tion. Space Sciences Inc . Oct. 10. 1976.
2.

Sif(g), 5iHg), 12-31-76.
m
m
SHe). 3-31-67; SiCI 1 'g). 12-31-70; CHg), 6-30-72, SiClJ(g), 12-31-69; S:iCllj(g>, 12-31-70;
~.
3.
S. R. Singhal and R. D. Verma. Can. J. Phys .
10.
A. G, Gaydon, "Dissociation Energies," Chapman a.nd Hall Ltd., London, 1968.
5.
N. Sanii and R.
D.
Verma, Ca.n, J. Phys.,
:0!,
960 (196&).
g.
6.
I. E. Ovcharenko and Y. Y. Kuzyakov, Op"t. Spectrosc.
7.
S. B. Rai, J. Singh, K. N. Upadhyd., and P. K. Rai, J. Phys, B, 2,.415(974).
B.
1. E. Ovcharenko, L.
9.
R. K. M.ishra and B. N. Khanna. Cur-r. Sci.,
10.
N. Tunitskii, and V.
R. D. Verma. Can. J. Phys.>
~.
362 (1962) .
1. Yakutin, Opt. SpeC'trose.,

11., 361 (1969),
~.
393 (l960).
C LSI
2345 (19610).
11.
I. E. OvcharenJw, Y. Y. Kuzyako'l,.md V, 11, Tatevskii, Opt. Spectrosc.,~, 6 (1963).
12.
W. Jevons. Proc. Phys. Soc.
(London),
~,
z---t
407 (1971).
563 (1936).
13,
R. K. Pandey, K. N. UpadhYd. and K. P. R. Nair, Indian J. Pure Appl. Phys.
14.
I. E. Ovcharenko 4nd Y. Y. Kuzyakov, Opt. Spectl:'osc .
15.
G. A. Oldel'shaw and K. Robinson, J. Hal. Spectrosc .
...
o
)10
"U
"U
I
0.0.0
-tl..l02
-0 .. 146
-0 .119
2.611
3 .. 810
::r::
isotopic abundances of Si and C1.
spin coupling consta.nt (A :: 207.2
uncertainty in 5'298 should account for this ",150.

4600
HOD
ii:
o(')
m
ii:
Vibration.!!!l o!Ind rotational cons't,.,nts and splitting for the gro\lrtd state .!!!re taken from the analysis of the A-X syStem
2.600
""---t
::r::
m
::u
lQ..
1.!.
~,
36 (1971).
Ilj {lS65).
306 (lS7l) .
=
II
,........
CD
...,
UI
::r
"
C')
DICHLOROSILANE (SiH C1 )
2 2
::r
(IDEAL GAS)
Gf'W :; 10}"0078
III
13
DICHLOROSILANE
:13
( IDE A L
III
G. s )
t.HfO :;
Point Group
(SIH 2 CL 2)
CL2H2S1
She.15
GFW=lOl,Q078
69 50 ~ 0.08 gibbs/mol
[_h.81
= 3]
kc,):/molC L
2 H 2 SI
6Hf'298 1~:: (-75 6! 3J kcal/TI',ol
Ground Sta.'te Quantum Weigh"t :: [l]
:-"
Vibri;tional Frequencies and Degeneracies
III
PI
<
...~
:'"
Z
P
~
-.
CD
QO
----Kibbs/mol---_
-1
.i:ca!JD'IIoOI
22211-0)
22370)
-74.055
-12 .. 404
-10 .. 49.1.
95lj (1)
602(1)
5'Z7el}
676(1 )
18B(l)
590(l)
-16 .. 609
-17 .. 0]'
-17 .. 339
-lO.loS]
-68.J.n
-66.120
51 .. l2S
31 .. 336
28.901
5 .. 351
7 .. 382
-77 .. 550
-77.162
-11.194
-77.. 193
-63 ... 856

-fd... 561
-5'9.254
-56 .. 935
-.54 .. 6l9
23 .. 259
19 .. ,220
9 .. 41l16
1.1 .. 673
-52 .. 303
-49.990
-H .. 682
-45 .. 376
10 .. 392
-43~O74
6 .. ~76,
S"
0.000
56 .. 044
63.l75
68 .. 504
tNFttHTE
- ) .. 191!jl
-H~8l2
-7II~1IH2
7q~685
200
29.
0.000
'9 .. 108
1l.9Z6
14 .. 860
69 .. 113
68.504
-Z.164
-1 .. 320
0 .. 000
-75.496
-76.062
-76 .. 600
300
400
14.908
11 .. 094
6BII59b
BeZ03
11.193
68 .. 5o"
6'9 .. 111
10 .. 311
0.028
1 .. 634
3 .. 425-
11 .. 783
73 .. 26'"
746782
1b .. 245
77 .. 662
93 .. 154
79~O28
A.6. '99
60 .. 3410
UI .. 521
20 .. 815
23 .. 256
25 .. 659
leo
.00
18 .. 6.fa9
600
100
800
.00
1000
11!jl .. 823
22 .. 622
80 .. 702
83 .. 830
86 .. 651
89 .. 220
'91 .. 578
llClO
1zeQ
1300
1<\00
1..';00
cl.041..
21 .. 390
95. n"
20.151
21 .. 502
Zl .. U6
-(G~-W_)rr
H"-fr'JeN'
U .. 9l5
01'1"
-17 .. 684
~GI"
23 .. '5127
24 .. U5
91 .. 658
<;'iI .. 423
101..081
8.I.~600
Bl .. 811
83 .. 'H'"
-11.161
-11.12"
-H .. 61A
-77 .. 613
-17 .. 551
710(l)
Bond Dist<:l.nce.s~
Bond Angles;
9~104
8~Q16
1 .. 0s ..
Si-H:: 1.1180
H-Si-H
1ll.3
Si-Cl
2.033 A
Cl-Si-C] '::: 109.72<>
P1:'Octuct of th~ Moments of Intor-tid.;
16 .. U17
13 .. 826
H .. 931
I\,)
23 .. 6111
-1
Lo,:Kp
INFINITE
161 .. 8"'7
19 .. 119
51 .. 671
Cp.
T,oK
IAIBIe:; 7.5293 x lO-lIl; g3 cm 6
Heat of formation
(1:) suggeSt th<l't ll.Hf o shows Minor'
6Hf 298 is estimated from values fo::- 8i0 4 , SiHC1 <lnd SiHlj (~).
Da"ta for'
3
deviations from linearity in the chloror,ilanes.
;.;'e &SSl.lIT:e that Mlf<> has a cubic:
-1.5 kC<ll/moJ.
wi't:h a consti!nt ttlird difference of
ll.Hf o values of the chlorome'thanes yield an almost cor.stant third diffeI'cnce of about _2.5 kcallmQl
(~.
2,
~).
This approximation corresponds to Allen':::; bond additivity scheme involving near-neighbor interactions taken tWO and thr<'.'!e at a
1600
1700
1800
1900
2000
24 .. 313
24.".65
24 .. 5<;6
24.710
Z".810
102 .. 1.:44
104 .. J.23
J.05 .. ~25
106 .. 85,8
108.128
85 .. 093
86 .. 169
87 .. 206
f.lS.205
8'9 .. 170
23 .. 082
]0 .. 521
32 .. 91 ...
35 .. 440
37.';116
-17 .. 50!)
-89,,"'50
-89.355
-8' .. 257
-89 .. .1.61
-40.779
-3f.l .. 316
-35 .. 376
-32 .. 319
-l9 .. J87
2100
2200
2300
l400
Z500
24 .. 8'97
24 .. 973
25.041
25 .. 102
25 .. 15&
109 .. 341
110 .. 501
1U .. 612
112.679
U.3 .. 705
QO .. IC2
91 .. 003
91 .. 875
92 .. 720
93 .. 539
40 .. 401
412 .. 895
415 .. 396
47 ~903
5Q .. 416
-89 .. 065
-88.97.1.
-88 .. 878
-38 .. 18'1
-88 .. 705
-26 .. 402
-Z.3 .. 42i.
-20 .. -4"'2
2bOO
Z100
zeoo
25.204
"'5 .. l47
25 .. 286
25 .. 322
25 .. 354
9 ... 333
95 .. 105
'5 .. 855
'i!ocS8S
H .. Z95
52 .. 9)-\
55 .. 45651 .. 983
-88 .. 622
-88 .. 545
-88 .. 472
2:900
JO(lO
1l4.6<rj1]
US.6ltS
11&.564
111.452
[fIJ .. 31 i
-11.531
-8 .. 510
-5 .. &08
-2.M6
0 .. 304
5 .. 510
459)4-
'time (~).
Our adop'ted t.Hf
is 1.5 kcallmol more negative than that st~mated by linear interpolaTion between SiCllj. and SiH 4 .
4 .. 295
3 .. 124
2 .. 2:1.1
~_~_~:;_i!~~_"f?H
2 .. 148
Structwrdl parameters art.' essentially substitutional (r ) values.

They are
reasonable agreement ;..Jith an early electron
_
s
diffr.:o.ction study (~).
The principal mOJll('nts of inertia. are IA :: 5.992] x 10-3S, 18:: 33.0385 x 10- 39 and Ie = 38.0313 x lO-J9
2
g cm
The molecular structure is bdsed on microwave datu cf Davis and Gerry (4) for three isotopic forms of dichlorosilune.
60.~H3
-88~ItO.l
63 .. 047
-88 .. 339
3100
3200
:nOD
3400
3500
25.383
25.410
25 .. 434
25 .. "5.0
25 .. "77
119.1.42
119 .. 949
1206731
l l l .. 49l
14:2.,229
91 .. 986
98 .. 660
99.311
99 .. 958
.1.00 .. 584
65 .. 581t
68 .. 124
70 .. 666
B .. l10
15 .. 7'31
3600
3700
3800
25 .. 4IJ6
25 .. 513
25 .. 529
25.504%
25.558
J.~2 .. '941
.1.23.646
124.32:6
124.9SQ
125 .. 636
lOi.. .. 195
101 .. 792
102 ~~H1
102 .. 948
lC1 8 507
78 .. 306
80 .. 856
83.<%08
85 .. '6,2
88.517
25.571
25 .. 583
25 .. 594
25 .. 605
25 .. 61.5
12t.26B
104.. OS5
10<10 .. 591
105 .. U6
lC5 .. 631
10& .. 137
91 .. 074
cil3.631
lQCO
4000
+lOD
4200
4:JOO
4~00
4500
126 .. 884
127 .. 486
128 .. 075
U8.65,0
4600
"'700
4BCO
4900
12'9.,2[3
129 .. 764-
sao a
25.62<\
25 .. 633
25 .. 64(
25 .. 648
25 .. 656
5100
5200
5300
5400
55000
25 .. 662
25 .. 66'9
25 .. <675
25.681
Z5 .. 6E.e.
131.859
U2 .. 358
5600
25.691
25 .. 696
25.701
25.705
25 .. 70'9
i.JO.30~
13o .. s:n
131.l51
106 .. 632
1.07 .. 1I8
101 .. 596
lC8 .. 065
108.525
96 .. 190
98",7'50
10! .. Hl
tel .. 873
106.436
109 .. 000
111 .. 56<\
LL4 .. .I.2:9
-17~-461
-14 .. 500
-8S~279
3~2'57
-88 .. 225
-88 .. 171
-S8 o U3
6.211
q~ 163
4 .. .1.11
15 .. 057
-88.096
-180.02"
-119.900
71'9
-179.666
-179 .. 55'9
-179~
-17'511.456
0 .. 96'9
0 .. 694
0 .... '38
o...wo
-0 .. 022
-0.230
-0.424
-0.607
-0.179
-0.940
)6 .. 938
-1.2:]0
-1.,525
-1 .. 805
-2.070
412~<\.92
-Z .. :U2
20 .. 63
25 .. 826
31~38l
4B .. 038
-119 .. 360
~S3~S85
-119~267
5'9~ 129
6<\ .. 674
- I n .. 180
Z.lZ1
1 .. '942
1 .. S91
1 .. 2.68
~,pectra
5100
5ADO
'5'900
6000
132.841
133.321
133 .. 796
109.,,23
109.860
110.Z'l'O
1I0o. ill
134 ~261
lil.no
U4 .. 116
135.163
111.539
111 .. 943
lJ5 .. ~02
&.36.034
11.2 .. 3,,"0
l12 .. 132
~c.
116 .. 695
119 .. 262
J.lI,NAf Tht!r'rnochemicul Tables:

3.
A. S.
R.
-3.410
-]"599
-3 .. 180
-3 ... 953
86 .. 829
368
cH .. 89S
-l1li .. 120
-4 .. 219
1O.3~4136
-4 .. "33
108 .. 965
114 .. 419&
12" .. 3'91
126 .. 965
-178~S26
1Z0~Q20
-178 ... 480
1l'5 .. 550
-4.580
-" .. 121
-" .. 857
-'- .. 989
129 .. 5H
.132 .. 103
-1l8 .. U1
-178 .. 398
1']4 .. 61)
-178 .. 362
1l7 .. 241o
139 .. 18 lI,
-118 .. 329
-178 .. 300
13.1.6016
136 .. 60%
142 .. 132
H1 .. 652
153.171
-5 .. 356
-5 .. lt69
-5 .. 579
A recent vucuum ultraviOlet 5"tudy of
Referenc~
il.
7C~2U
found a weak infrilr't:'d bdnd at "-190 c'n
Christensen and tlielscn
SiH 2 Cl 2 (~) is not aVdil<lble ,0 us.

We assume that there is litt:le shift in electronic levels be1:w~en Sill CI and SiH 3 C1 (l),
2 Z
since there is little shift in absorption spec"tT'a between CH C1
and CHJCl (~),
Thi 5 impli ... s that contributions from the
2 2
~xcited std.t(~S in SiH;>C1 2 should be unimportant, just" as we believe them "to be in SiHJCl (~).
-2 .. 56J
-oZ.188
-3.212
-178 .. 68'$
-11& .. 628
-178 ... 575
121 .. 829
which also support the vibrational assignmen-r.
710 cm- ... , are from liquid-phase Raman -1
We neglect excited states <lnd assume the tolectronic ground state to bc a singl"'t.
w.
Rodgers, J.
12-31-76; H Si(g) 6-30-76; Clr.:SiCg) 12-31-70.

4
Phys. Chern. Ref. Dati:! ~, 451 (975).
P.
J.
Chao, R. C. Wilhoit and B. J.
Davis and M. C.
L. Gerry, J. Hoi.
Brockway ar::d 1. E. Coop, Trans.
ZwoLinski, ibid.,
1..
17 (197",>-
Spflc;:rO$c . ..Q, 117 (19'16).
faraday Soc. ~, 11129 (l938).
S.
L. O.
5,
T.
7,
D. H. Chris;:ensen and O. r. Nielsen, J. Mol. Spectrose-.
Shimanouchi. J. Phys. Chern. Ref. Ddta
3.,
134 (l973).
8.
J. A. Hawkins and 11, K. Wilson, J. Chern. Phys.
9.
G, C. Causley and B. R.
10.
lC6 .. ";076
(..)
Two fr-equencies, \!q " 188 .J.nd infrareCj indctive
but could not estimate d defini te band contour,
-3 .. 005
15 .. 151
-J.18.7405
theoretical calculations (2.,:!.,L
S. A. Kudchadker and A.
-179~o."e
92~
Vibrational frequencies d~ those selected by Shim<tl1ouchi (6) from a gas-phase infrared stu.dy of SiH C1 , SiDHC1 2 and
2 2
Assignments are ba~ed on band contours and isot:Q~ic rules Cll1d <il'e supperted by
SiD 2 Cl 2 done by Christensen and t\ielsen (2.).
2.
-179 .. 018
-178 .. 945
-178 .. &14
-118 .. 1806
81 .. 291
5n
~,
rr,
499 (968); ~, 425 (1970).
360 dod 112? (li353).
Russell, J. Elec'tro"r, Spectrosc. ReIdt. Phenoln.
!,
1]
(1976).
B. R. Russell, J.. O. Edw<irds dnd J. \.i, Raymonda, J. Arne:". Chem. Soc, ~, 2129 (1973).
-5~U5
-5 .. 238
31, 1'960; Dec:. l1, 1976
CL2H2S1
o
:x::
)Im
m
m
-I
)I-
NICKEL DICHLORIDE (NiC1 )

2
NICKEL
DICHLORIDE
(CRYSTAL)
(CRYSTAL)
SF'W :: 129.606
Cl 2 N I
(N1CL2)
AH8 :: -72.99 .t 0.5 kCdl/mal

5298.15 ::: 23.46
GFW=129.606
:l
O~05 gibbs/mol
hHf 29S 1S :: -72.B8 :t O.S ked/mol
Tm ::: 1301j, .t ~ K (p '" 2.5 atm)
~H:
Ts :: [l21j,6.15J K
:: 18. lOll"
6Ho
:l
0.2 ked/mol
:: 55.21
:t
0.:3 kcal/mol
298 15
5
-------~~-----T. K
10.
zoo
lO.
'00
'00
..
.0.
Cp"
0..000
1-0 .. "81
15 .. S09
17 .. 127
o... ooa
7 .. 1411
16 .. 922
LJ ..
1t.o
-(G"-H". .)rr
INFINITE
31 .. )9&
2 ... 98..
,23.460
L1 .. ua
18.23-\
is ..
1.3 .. 566
19.092
36.263
39 .. 21)
41.1S.
44 .. 016
" .. 1650
31 .. 46'9
.."$2 .. 835
8''
19 .. 195
1000
1.9 .135
19 .. &14
2.0 .. 094;
600
so
Zl.OWtl
28.. 659
2~1'"
lZ .. BOZ
2' .. 4>17
1100
1200
20.. 8ll
ll.19oft
"tlhU2
.9 .. 96-2:
10"00
LSoo
2~ .. 611
5l~51'
26.466
5S .ZJ8
1.600
1100
!.iDa
28 .. 626
31 .. 096
33.880
57 .. 053
Z6o,99S
--------u.~-------H"-8"_
IUU'
&CI"
-:1.441
-'2.990
-12.990
-2.. 966
-13 .. 325
-69 ..
-l.613
-13.15(1
-615.531
-72: 0
"000
-61 .. '58
4>.
0.032
1.80'"
3 .. 662
-12.&1.
-12 .. 58..
-l.2' .. 2'9
-61.119
-Sl .. nll
-S"IIJItD
IAoKp
INfJNITE
151.615
U .. 615
45 .. 342
Ios.au
Jl..165
2.i.....
-72.0..2
-11 .. 100
-11.499
-11 .. 191
-10.86.!
-U .. JS5
-".lU
'U.051
' '1101
-.)1...n'9
9 .. N5
8.160
')5 .. 379
15 .313
17.501
-10,.496
"'70 .. 06+
-.J4 .. 084
-30.105
6 .. 156
5."92
:n.H?
)8.829
,22 .. 122
249.613
-68 .. 899
-68.111
-Z".Z.U
-21.061
3 .. 183
3.06'
19 .. 913
.0.9110
42 .. 019
21 .. 425
lDelt09
-67 .. H6
-65.975
3] .. 655
- " .. 666
-11' .. 960
-14.920
-U. .. 1'86
2.453
1.918
1.431
J".l.%
-:51 .. 0311
-~.l'G8
18 .. 591
i )00 ~ - - - il~"ifsY- - - -5"1; '; 530-- -- )6;-5""0' - -- - - -I \; n}" - - - --6-'f.-~1f-- - - - :.n~ \- - -- - --,,;, i~
58.861
cO .. l16
The adopted value for AHf2:9S of -72.88:t0.5 kcal/mol is based on our third law analysis of equilibrium data for 'the
rea.ction NiC1 2 {c) .. H2 {g} .... Ni(c} + 2HClCg) of Busey and Gill.uque q>. This vahle is selected from the studies shown below
mainly because of the attention to purity of the sample. assurance of equilibrium, and correction for diffusion of hydrogen
through pyrex by these authors. The results of Busey and Giauque (.!) show excellent .agreement between second and third law
values with a consequent low drift.
Our analysis of the other studies i8 given helow and the large drifts for some of the
studies indicate a l.sck of equilihrium which is attained very slowly in this system; this is certainly the case for Shchukarev
(1.
et al. (~.> and possibly lIlso for
J.S.. 1
J .. 475
..4tOO
11."6
lleUO
28 .. 535
lO.. O.U
L "
C 2"
Hea. t of FanGa. t ion
~,~).
The emf results of Egan () and Gee and Shelton (~) are about 0.5 kC<1lhnol more
Co.
negative than the adopted value and we increase the uncertainty in the event that these rcsul t& prove to be more accurate.
Investiga.tion
Reaction
GiauqlJ.e and Busey (1)

Sano (3)
Egan (;-)
Shchukirev et a1. (2)
Jellinek and Uloth
Berger and Crut (,) Gee and She:!. ton
Gee and Shelton (~)
A
A
B
A
ri
A
A
en
dRea.ctions:
6114'2'99' kca1/mol
No. of
Method
Points
stdtic
static
emf
circulo$tion
dynac.ic
static
15
emf
emf
5
2
7
3
16
Equation
Equation
~~
630 - 738
661 - 792
673. 723
573 - 823
573 - 723
583 - nB
47{1 - 750
530 - BOO
NiCl (c) + H (g) -.. Ni(c} + 2HCl(g)

2
2
.., NiC1 (c)
NiCc) + C1 (gl
2
2
Co(c) ... NiC1 (g) .... CoC1 (c) + Ni(e)
2
2
Fe(c) + NiC1 (g) .... FeC1 (c} + Ni(e)
A)
B)
C)
0)
2S.S6!O.OS
29.960.38
-69.73
26.521:0.13
31.501:3.09
31.841:0.4li
rd
law
26. 7StO. 02
29.26tO.13
-73. 320. 36
26.90.!:0.S8
29.SHO.81.!
29. S7~0.1.!6
- l . 20!0 .OS
-B.341:0.31
-0.97
-7.35
-6Hf
drift
gibbs/mol
-O.16:!:0.06
-O.96:!:O.52
-5.13
3.351:0.19
-2.641:1.0. SO
-3.520.67
-D.39
-1. 51
298
kcal/mol
72.880 .1
73. 39:!:0.1
73. 32:!:0.4
73.030 .6
73.941:0.8
73. 70:!:0. 5
73.501:0.3
73.361:0.3
The two sets of data are joined smoothly via a least squares proced.ure; Kostryokova's va.lues (~) are higher
at 15 K and D.3% at 3D X.
The l"esul'ts of Busey and Giauque ,~) indicate a sharp
la:nhd<'l peak at 52.35 K which is apparently associated with the cooperative ordering of 'the magnetic rnomen'ts of the nickel ions.
Cpo near 'the maximum is 6.74 gibbs/col and the enthalpy associated with this transition is of the order of '" few calories.
The
only other measurements in this tempera.tu1"'e region are by Trapeznikowa et ai. (!.Q) 03-129 K) who report three peaks in Cpo at
49.55 K. 57-58 K, and 60-61 K.
We put: no weight on these results since the authors apparently suffered from an impure sample
among other experimental pl"oblens (~); their results range from 4 to 13% higher th<!l.n those of Busey and Giauque over the
temperature range :jO-130 K.
Earlier results by Kostryokova (l!.) below Hi K are in good agreement with the adopted Cpo valui?s.
S298 is obtained from integration of the .5dopted Cp's and is based on CP~ ::: 0.0055.
Cpo data above 300 K are based on the high temperature enthalpy data of Coughlin (:!1)
f-
corrected to IPTS 68
(!1)
Hdopted Cpo values.
Data above 1300 K are exn:apolat~d.
(376-1282 K).
and then joined smoothly with the low temperature Cpo data of Busey and Ci.auque
These data are

(~)
to yield the
The high temperature enthalpy data of Krestovnikov dnd Karetinkov (~
r"nge from 2 to 11% higher than thos ... of Coughlin and are b ... lieved to he of lower Hccuracy.
Melting Data
~
n
::r
See NiC1 (1) table.

2
Ts is calculated as the temperature at which lIG; :: 0 for NiC1 (c) .... NiC1 (g)
2
2
ado~ted heat of sublimation.
(~).
See the heat of fON'ilation section of
the NiC1 (g) table (!:i) for the derivation of the

2
:lD
...
m
I"'"
m
In
....
c.o
CD
1\0)
en
c::
m
m
....Z
References
1.
j
........~
I"'"
....
J>
!!I:
Sublimation Data
III
oJ>
'V
'V
I"'"
"CI
::r
!!I:
::z::
Heat capacity ddta below 300 K are based on the ll",easurements of Kostryokova. (!!) 0-30 K) and Bosey and Giauque (~)
s.n
:lI
!!I:
to<'!.o those of Busey and Giaugue (~.> by
"n
....
::z::
on
bBased on 3!:E. law analysis

(1t..1J~_336.36 K).
J>
Z
J>
2.
3.
Sept. 30, 1977
R. H. Busey and W. f. Giauque, J. ArneI'. Chern. Soc. 75, 1791 (l953}.

S. A. Shchukarev. T. A. "I'olJnacheva, and M. A. OransKaya. J. Gen, Chern.
K. Sana, J. Chem. Soc. Japan 58, 376 (1937).
(USSR) 24, 2063
(195~).
4.
S.
6.
7.
S.
9.
10.
11.
K.
E.
J.
R.
M.
R.
Jellinek and R. Uloth, Z.?nysik. Chern. 119, 161 (1925).

Berger and G. Cru't j Campt. Rend. 173,977-(1921).
J. Egan, U. S. Atomic Energy Coll'tmusion Rept. BNL9343. 1965.
Gee and R. A. J. Shelt:on. Trans. lnst. Min. Metallo. Sect. C 85, C208 (1976).
O. Kostryokova, Soviet Physics JET? 69, 941 (1975).
H. Busey and W. f. GiauQue, J. ArneI'. Chern. Soc. 74, 1i4~3 (1952).
Cl 2 N 1
O. N. Trapez-nikowd., r... v. Shubnikov. and G. Miliuti~ Physik Z. Sowjetunion 9, 237 (1936) .
~'. ~a ~~~~~)~kova, Soviet Physics, JETP~, 236 (1969). M. O. Kostryokova and O. A. Zarubinll. Soviet Physics. JET? Letters
12.
13.
14.
J. P. Coughlin, J. Amer. Chern. Soc. 73, 5314 (951).

T. B. Douglas, J. Res. Nat:. Bur. Stand. 73A, ~51 (1969).
A. N. Krestovnikov and G. A. Karetnikov.~Gen. Chem. (USSR)
15.
JANAF
TheI'1l'lochemic.!ll Tables:
NiC1 (g). 9-30-77.

2
6, 955 (1936).
-
....
....
01
......
UI
III
r;
')
:r
:I
!to
<
~
:-"
NICKEL
T. K
0
,.0
lOO
lOB
...
600
laO
BOO
II)
9.0
CD
1000
""
(HICL2)
CL 2 N I
GFW=129.606
5 29B ,15:: l36.263] .... gibbs/mol

'I'm :: 1304 ~ 4 K(P :: 2.5 atm)
6Hf298.15 ::: [-55.8l2J kcal/mol

llan0 :: l5.4~" ~ 0.2 kcal/mol
Ts :: (1245.15] K
II.Hs29S.l5 :; 55.21 ~ 0.3 keal/mol
CL 2 N I
3.0
.00
500
DICHLORIDE
CLIQUID)
GFW :: 129.606
(LIQUID)
NICKEL DICHLORIDE (NiC1 )

2
HOO
.1.200
1300
'''''.
1500
1600
1100
!Soo
- - - - - - g l b " " " " ' I - -_ _

Cp"
S"
-(C"-H"'_>rr
0.000
0 .. 000 .!1FINlTe
H"-H"DII
-3."8
10.481
15.509
11 .. 127
olD .. 566
Z9 .. 1U
36 .. 28)
50.2Z1
37.407
36 .. 283
-2 .. 966
-1.613
17.148
LOU
18~Z34
3-6.389
<CtJ. .. 'Ul
18 .. ,!t7
.5.. 625
)6.. 281t
36 .. 971
38 .. 300
19 .. 092
19 .. 195
19 .. 'US
lit.La4
2"'.18'"
..9 .. 086
52.036
39 .. 818
'\01.158
24.U4
24.184
llt.1M
35 .. 381
1 .. 805
3.&62
S.SCll
Lo'HS
-54 .. 9H
-S4-.1ll
U~1l6
-5"' .. 430
-54.010
-'53.2.:68
-41 .. 665
-)9 .. 463
-)1 .. :104
-35 .. 1.12
-3] .. 129
9 .. .,,00
1l.......:)9
70.917
72 .. 183
U s 766
401.060
U .. l&2
40'11 .. 655
50.880
52 .. 051
:u.uu
U7 .. 18S
55.761
.i5 .. 63+
-+S .. 6U
412 .. 857
63.960
650.896
61,688
69 .. 356
la4
210,,184
..... K.
INFINITE
-48.548
-46.199
-+3 .. 904
"''''.293
45.. 693
61 .. 8S6
2~ ..
~G!"
-55 .. 922
-53 .. 620
The heat: of fonr.ation at 298.1S K is obtained from that of the cryst<:ll by addition of Ml.m o dl1d the difference
-SS.80b
-S5 .. 516
-55 .. 22:D
O.. QOO
~ .. 6Q7
2it.18ft
-56 .256
Heat: of format:ion
-506 .. 081
-55 .. 812
51.001
59.551
24 .. 184
24.18.
kcal/mol
MIf'
-5S .. '!iIl2
U.'51
1 ... 216
1&.694
-52 ... 525
,H. 112
23.531
-5.1. .. .l.D1
25.. 9409
-49 .. 167
28.368
5" .. 2n
30.. 786
55 .. .).1.9
33.. 2.04
-51 .. 803
-so .. 41.12
-49 .. 135
-48 .. 530
-52 .. 049
-51.0"
-n .. uz
-29 .. 2",1
-27 .. 388
-25 .. 590
-l.i .. 8400
-22 .. 112
-20 .. "2
-U/... 657
25 .. 2+2
19.190
12.321
(H'130ll. - H
) for the crysti'!l az:.d liquid (1:)
29S
Heat: Capacity ,1...11 Entropy
The adopted values of Cpo are obtained from our analysis of the high temperature enthalpy data of Coughlin (3.) <130$ 1337 K) after correction to IPTS 68 (~.>.
very short ri1.nge leads to
3 .. 023
2 .. 6)1
2 .. 265
The assumption of a constant Cpo over such a broad range based on data over-
l"ather large uncertainty in the thermal functions.
<l
Below the gldSS tt'dnsitioll at BBO K~ Cpo is
assumed to be that of the crystal.
10 .. 191
8.543
1 .. 240
6 .. 18'
5 .. 125
..... 604
3 .. 995
3 .. "13
The consta.nt Cpo value Obtained from these dBta is assumed to be valid a~ove a.n
assumed gla:;s 'transition temperature at 880 K.
S298 is obtained In a manner analogous to that for 6Hf 298

Mel tine Data
The temperat.ure .!ina heat of melting aTe oh1:ained from our ana.lysis of Coughlin's (2) meaSUI'ementS after correction to
rPTS 68 (3).
He obser'ved pre-melting beginning <:It 1286 K and continuing 1'0 1305 K
regular. -we adopt a mel'ting point near the upper cnd of this range. Trr. " l30llt4 K.
wher~
the enthalpy change again becomes
The adopted enthalpy of melting is
18.u4l!:t0.2 kCl:!l/mol at Tm.
Phase Da'ta
sublim.ltion at 1246.15 K in good agreement with the measured value of 12111!:3 Kat. 730 torr (l.I).
We calculate
The adopted melting point of
13041.4 K is from Coughlin's work which was conducted at 2-3.5 atm in the presence of iner't g;s.
These pressures are high
~
m
NiCl:;>(l) will not exist as a s'tdble phase "t 1 atm pressure accor'ding to calculations from our 't~bles (!.).
enough to increase the sublimation point: above the melting point: and a rela'tively short liquid range .... i11 be observed.
Information on the heat of sublimation is in the heat of formation section of the NiCIZ(g) table
(~).
,.~
References
1.
JANAf Therll'loche]l',ic"l Ta.bles:

NiC1 {c). NiC1 {g) 9-30-77.
2
2
J. P. Coughlin, J. Amer'. Chern. Soc. 12.. 5311l (l951},
3.
T, B.
4.
H. Sc:r.aefer. Z. Anorg. Allgem, Chern.
1.
Doug~as.
J. Res. Nat. Bur. Stand. 73A, 451 Cl969'12!. 300 (1955).
Sept. 30, 1.977
CL 2 N I
l:
UDEAL GAS)
NICKEL DICBLORlDE OUC1 2 )
NICKEL
DICHLORIDE
(IDEAL
GAS)
.. ------
-------~
T.
I(
'00
ZOO
lO.
CJ>0
o~ooo
10 .. 814
12 .. 127
S"
0.000
5' .. 851
6-\.97'
-(cO-II"_)rr
INFINitE
81.797
11,,5'S
O~O2:6
~l
7.610
lQ .. 8Sz
n.'iIl?
-20 .. 630
1."51
2 .. 926
-17.128
-21 .. 610
-17.815
-22 .. 510
[879]
10
2454
3 Eg -
SBS3
109
..
'n.
'n.
' ..
'
360 (1)
87 (2)
18236
21701
[26740]
Bond Distance:
[27231.i]
Bond Angle:
Rotational Constant:
523 (1)
<)
Ni-Cl = [2.09] A
".
(2)
-23 .. 508
8.563
,.00
oft.916
6 .. 3&3
-18.362
-21 .. 080
5 .. 918
1100
IS.HZ
89.905
16 .. eZl
L2 .. 1'92
-18.46,1'
-ZT .. Q"7
'5 .. 552
55.21=0.3 kcal/mol by addition of liHf

CNiC1 2 ,c) <p. The
adopted value is an average derived from our third law analysis of the sublimation data of Ratko .... skii et al. (~). McCreary and
Thorn (.:!), Schaefer et al. (~), and Hildenbrand (~). The data of" Maier (.) are rejected because there is an apparent tempera-
Itl.928
l8.510
-18.681
-19.064
-lO .. 484t
-lI .. 306
4e 759
4e561
ture dependent error at the high
U .. ~6
10\- .. '926
lS.l77
15 .. 360
1400
15.822
1500
15&836
15 .. 846
15.853
15e857
93.111
94cB03
15~859
95.112"
964780
9'.692
98.550
IS.8bO
99~3b')
100.137
8.t~620
82.o!t>63
83.26&
84.033
84.7b7
85 ... 10
86.1 .. 5
____ --U:iU-R __ -:~_:-:-}1~-~---:~t:~~~~------t~u~

-19.266
~32el!6
44387
-19.~9~
23~265
-23s846
-24.102
-2"".361
-32 .. '911
-33 .. 523
-HaQ52
4.23l
4a07ll
3.917
)~ 118
851
2b.4)7
-31& .. 509
100.1;75
101.580
102.255
102.903
86.793
87."'16
88.017
eS.5'i1b
89.150
Zt:l.023
29.6009
31.195
32~ 761
34.308
-24.&20
-L4.8aZ
-25aHS
-25a"'10
-25.&77
-HaO"4
-]5aS66
-H)'40t'.5
-36s513
-36 .. 971
15.865
15.867
15.810
15.873
15~ 811
103a525
104a124
lC4a 701
105.258
105a 796
89.696
90.220
90.727
91.216
9la69'S
35a954
17.S4t
J'il.128
40~ 71S
'-2.302
-25e94b
-.2thlt'1
-ZOe",,,l
-2b.761
-21eO"6
-31.-416
-31' .. 853
3.1 ... ;
-n~218
2.998
2.916
L.B49
15. eal
3200
15.8S5
)300
J<ltOO
)500
15.896
15.902
15~891
15 .. 908
15.q14
15.92.)
15.926
15.932
IOba317
106.621
107.310
IOla1S4
108.245
lOSa693
109.129
109.S54
1 09~ 96 7
U.O~311
92 ~ 158
92.609
93~O ... 7
93.473
93.889
94.2q4
94.1)89
95.075
95.451
95.819
'-3.890
't'5s479
47.067
48.657
50.247
51.831
53.429
5'5.1120
56.612
58.205
~27 .327
-1l7 a 676
-117.568
-l11.4bQ
-1l7 c 35b
-38 .. 695
~39.l03
3.650
3~5H
3.232
(8)
-2) .. 985
-21 .. 536-
-lib.811
1a 754
1.5601
1.319
1.207
-19.090
1~a43
1105764
1119148
111.52)
11l.89Q
112.249
96.179
96.53l
9b.875
97a212
97.5",2
5ge 198
61.393
62.987
04.583
tl6s 179
-116.782
-116.696
-1I6 a 61.4
-l.lb.53-4
-11&.459
-LL.169
-9 .. 328
-6.89'5
0.'5'i18
4500
15a939
15.9 .. 5
15.951
15.956
15.962
4600
15~967
-1l6e186
-"~461
15.973
15.917
15.982
15.986
97.86.0
98.18)
98.490\
91:1.199
99.099
67~
4100
112.600
112.943113sZ1Q
113.609
1110932
~1l6.318
-2~
-lU.Z52
-116.192
-116.135
2~
83<\
5.261
!l9212
Us;)Y4
-Os018
-00126
-Oa2]O
~ltao
4800
4900
'5000
510G
5200
5300
....
),5.990
15.994
15.997
5400
ie-eGaO
.5500
16.003
Sloa
5800
5900
bOOO
16.005
16~ DOl
lb.OO9
llb.01O
16DeHl
775
69d72
70.970
72.568
H.166
02 7
O.. ~2
Os887
!ls739
0.-\63
0.335
114.249
CJ9.39:';
15.1&0;;
~llc.!)B2
1lh559
114.864
1150163
115.456
99.681
99.965
lOOs244
lOOeSl7
77.3604
lSa 964
eo~ 56'"
82~ 164
1.091
10.118
12.5-ft1
-.0.330
-0.-.25
-0.511
-H5 .. 95S
-1l5 e 'ilZ4
14~9bb
-o~
17~392
-O.b91
llS.745
116.Q.28
116.306
116eSSO
1 16e 849
100.781
101 .. 051
101.312
101 .. 569
101.821
53. 1M
85.36S
-1l5&8'99
a6~966
-115.668
"'U5s864
"'1l5.868
19.813
22.2342"'a661
21 .. 08).
29.505
-0&173
-0.852
-0.929
-1..003
-l.075
aSeS61
90.16B
SlIIpt. 30, 1977
-1l6~034
~115.992
~1l5&881
[55433]
b06
Cl-Ni-Cl
= 180e>
So = [0.054l<27] cm-
c:..
14717
Schaefer ct al.
t~perature
298 ;:
29S
No. of
lIHr 298 kcal/mol

2nd law
3rd law
c.Hf
drift
gibbs/mol
2sS (a)
kca1/mol
:::D
Knudsen
973 - 1203
Equation
57,14
55.360.29
~1.
-17.5210.8
823 -
Equation
5.66
55.QlO.03
-o.eo
-17
{~.>
Mass Effusion
Transpiration
Static (pure si\Jl'Ip1e)
Torsion Effusion
823 -
881
881
Equeltion
54.85
55, G8O. 01
0.27
-17.S0!:O.S
Method
(~)
'-..>
Points
O.36:!1.47
-17. 26!:0. 7
1236
18
54.
89
55, 39O. 42
l.]9:t0.75
-17. 49iO. 7
77]
19
55.1 IaO.34
54.99O.O8
-0 .19~O .l<6
-17.8910.5
973 - 1056
1047
706 -
.B1~a.5
10
55. 251. 50
OO~O.
55 .GUO. 23
b.5.sed on 3rd lalO' a.nalysis

(~)
We have not corrected for 'this small diroeriza-
tion effect.
Of more importance may be 'the obser-v.'!ttion of significant quantities of SiC1 4 (g) and Si C1 {g) by Schoonmaker
2 6
indicating reaction between NiCI 'g) and the quartz line'!' in their experiment. Sch.!lefe!l"' and Binnewies (!!) make no
2
mention of Si C1 specie5 even though their Knudsen cell contains a quartz crucible. Therefore we ignore this effect while
x y
recognizing the need for further work in the characterization of the vapor over NiC1 .
2
Heat Capacity and. Entropy

The adopted gas phase values of "'2
(~..>, we have added '2 cm-
l
87 cm- 1 and '-'3 ,. 523 cm- are from the rn.a'trix isolation work of Thompson and Carlson
'to the observed values to account for the matrix effect.
The symmetric stretching frequency, vI' has
not been observed in the infrared spectrw:i and this is one of the ma.jor indications that: the
1
value of 'Ill (360 cm- ) is from the observed vibrational spacing of the
agreement wi1:h the vtilue of 351 crn-
cnlculated by Milligan et al.
mo~ecule
is linear.
The adopted
flu~rescence spectrum by Gruen et al (~) and is in good
(!!).
The ro'tational cor.stant is calculated assuming the molecule is linear with the bond distance estimated to be 2.09 A in
accordance with Brewer et al. Ql).
Further support: for a linear structure comes from the molecular beam work of Buchle:- et
(~)
which indicates a zero dipole moment for a number of transition mctill difluorides including NiF .
2
The ground state of the linear NiC1 2 molecule is established as 3rrg from nu,-:;erOU5 studies en the Laporte-forbidden d-d
transitions {!.:: - !.} as well as a study of the Leporte-allowed charge-transfer transitions (:!..?).
The very complex electronic
al.
-I
Tors ional Recoil
observed dirnerization to the extent of 0.15\ at 796 K by a similar technique.
(Z'
.."
(~)
(~)
(~)
et 41.
:t:
end of his data.
Schoonmaker et al. (Z,) observed no dimers in their Knudsen-mass spectrosco)lic study while Schaefer a.nd Binnewies
3.06"",
-H7.254
-1l7 a 154
-117.056
-Ilb.9b2
-lth~8
[2B825]
lrg"
Investigation
Hildenbrand
-36 .. 2b5
-3:h802
-31 .. 346
-U~207
'rg
1298l<
Ratkovskii et al.
Maier
2.185
-26~434
11727
McCreary and Thorn

!'!cCr-cary and Thorn
3~42;
2.645
2.'0\)2
2.113
1.957
-28 .. 888
1:&+
Heat of Formation
The adopted value of lIHfi98 is calculated from AHs
3.325
-39~500
-3e .. nl
10601
Temp. Range
20.09'5
21~ 680
24~
lrg+
7.624
15.861
15~ I:Jb.2
15.862
15.863
15~ 864
3100
-4100
.. 200
4300
have been studied by n~erous investigators and interpreted using

2
OUI'" adopted vdlues for the excited states are from Lever .s.nd Hollebone C!.,I.) who used an
spectra for both the gas phase and :matrix isolated NiC1
crystal field or ligl:md field theory.
"orbital angular o\lerlap" model 'to fi't 'the spin-allowed and spin-forbidden d-d trar.sit:ion spectra.
goat! agreement with "those of DeKock dnd Gruen (,!!
.!!)
and Smith
(~)
These assignments are in
but differ from. those of Hougen et" al.
(~).
s:::
:t:
s:::
o
~
-I
~
to
m
.....
jI)
CD
CO
N
(/)
c:
"V
"V
s:::
z-I
References
1.
2.
3.
4.
5.
S.
7.
S.
9.
10.
11.
12.
13.
15.
16.
...
3 rg -
'og
-1
-24 .. 419
-2!h311
-26 .. 202
3900
41)00
~18.106
3600
!Ii
-16.187
-18.270
.HolO
3800
<
Vibrational 'Ft"E.9uE.ncies and De.SE.nere.ciee
-1
!.i~
15466
-17 .. 961
2900
!it
15 .. 029
11 .. 801
9.865
70 .. 297
10.298
State
4 .. 432
3000
III
-11~670
70 .. 297
70.383
14 .. 479
77 .. 769
Ki
5.959
7.502
9.057
10 .. 621
2600
2700
2800
..
40 .. 128
13 .. 881
'ng
I~FINnE
21 .. 459
15 .. 10'9
!.i~
0
13 .. U7
l500
Jill
-11 .. 121
-1 .... &J6
"'19 .. 638
-20 .. 612
-1
State
Los K.
H.. 355
75.550
230Q
2 .. 00
CD
-17~727
-17.643
-IT .. b3!
CL 2 N I
Ele.c"tronic L.a'le18 and guant\lJl.\ \IlttiSihttl.

~cr
13.897
-1~
AHf~98.15 '" -17.67 :t 0.6 kcal/mol
2 gibbs/mol
76.696
17.186
2100
2200
-3.)95
-2.-\94
-AlII"
$.
80 .. 514
. . 00
~
...:Il
8'"-11"'_
Mff8 :. -17.73 :t O. S kC41/1IlO1
2.0 kcal/lliOl
:!:
70.3
lI:
GZeaca
64.928
Ilb .. 160
88.408
1600
::r
177.2
15.491
lS.bOQ
15.676
HOO
taOO
1900
a.
Point Group D"h
311
0.000
}~:~---~H:{~~-----;}:H~----~~:~~{R
::r
'<
!II
Ma
5298.15
'0.
9.0
~
'U
CL 2 N I
(NICl Z )
GFW-129. 606
GFW '" 129.606
14.
17.
18.
19.
JANAF TherrnochelJ'.ica1 Tables: NiC12(c) 9-30-77 .

I. A. Ratkovsldi Et al., Izv. Vyssh. Vehebn. Zaved. Khim. Kh1m ':ekhnol. 19, 407 (1976).
J. R. McCreary and R. J. Thorn, J. Chern. ?hys. lI8, 3290 (l9S8).
H. Schaefer. L. Bayer, G, Brei1. K. Etzel, and K. Krehl, Z. Anorg. Allgem. Chq;m. 27B, 300
D. 1. Hildenbrand, SRl International, personal cOm:!lunication, May 3, 1978.
C. G. Maier, IJ. S. Bu:!'. Mines Tech. Paper 3'50, 1 (1925),
R. C. Schoonmaker, A. H. f:-iedre8n. and R, F, Porter, J. Chem. Phys. 31, 1586 (1959).
H. Schaefer and H. Binnewies. Z. Anorg. Allg. Chem. ~lO. 251 (1974),K. R. Thompson dna K. D. Carlson, J. Chew., Phys. 49,li379 (l9l)B).
D. H. Gruen, J. R. Clifton. and C. ill, Dekock. J. CKem. Phys. ~, 902 (l964).
D. E. Milligan. M. E. Jacox, and J. D. McKinley, J. Che.:m. Phys. ~2, 902 (964).
L. Brewer. G. R. Sornayajulu, and. E. Brackett, Chern. Rev. 53, 111l1963).
A, Buchler. J. L. Stauffer, and W, Klemperer, J. Chem. PhYS. 40, 31171 (1964).
A. B. P. Lever and B. R. Hollebonc, Inorg. Chern. 11, 2183 Cl9rr).
P. 101. Smith, Inorg. Chimica Acta 5,231 (1971). C. W. DeKock and D, M. Gruen, J. Chem. Phys. 44,4387 (1966).
C. W. DeKock and D. M. Gruen, J. Chem. Phys. 49, 4521 (1968).
C. W. DeKock and D. 1'1. Gruen, J. Chern. Phys. ~, 1096 (1967).
J. T. Hougen, G. E. Leroi, and T. C. James. J. Chern. Phy8. ~, 1670 (l961).
G
!lID
(1955).
Cl 2 N I
.....
UI
Co)
!Ill
....
c.n
dIIo
')
B
D
SULFUR
DICHLORIDE
(LIQUID)
CL 2 S
(S(L2)
I
I
.....~
II:
~
!'I
...
I:
1\.:1
~-----p~mm-------.
T. K
Cpo
s"
-(;0-11"'... )11'
~------
Heat of Fot'llla'tion
Traut;!: and Hoffmann
.1.Rf'
H"-8"_
__
~GI"
LotK.
q)
h4ve me~sured c.elol."'imetricdlly the enthalpy of solution of gast'!ous chlorine in liquid dichloro-
They rl!e!pot'ted t.H
::: -9.8%0.1.! kcal/mol for' a final ::rta'te consisting of Se1 dissolved in an excess of
2
soln
Combining their measured llH
value with 6Hf29S(S2CI2' t) = -13.9!O.5 ked/mol (1). we obtain the adopted result of
soln
'SC1 , .0 ::: -11.91:0.5 kea.l/mol. In arriving at this value, no enthalpy corrections are applied for dissolut:ion of ,the
29S
2
SCI] in the excess SZC1 and for the temperature difference since we expect both corI'ection~ to be small and they tend to
2
cancel. Our adopted va.lue agI'ees with the selected values of NBS (-12 xcal/mol, ~) and Mills (-11.9 kcal/l'tol, ~).
S2C12'
6Hf
a
100
200
29.
21 ~ 7'50
43~900
1't3e900
O~O()O
-110900
-6 e 817
4 .. 997
300
21. 7~()
4oft.035
43.900
0 .. 040
-11.S95
-6 .. 785
't .. 943
329 ~93-5
21.750
46.103-
"'4,,008
0.b91
------- NORMAl BOlLI"" - ... ---
.00
.00
21.750
21.750
50.292
"" .. 75"
2.215
-3 .. 617
2.832
1.581
.00
700
21.7<;0
21.7'50
21.7"0
-2 .. 129
-0 .. 722
-0 .. 561
0.776
0.225
0.160
.00
disulfane at 289.5 K.
= 102.966
Mif'29S.15 ;:: ~11.9 1: O.S l<calJrnol

ilHv Q :: 7.~a ~ 1.3 ked/mol
C L2
5'29a.15 :. 43.9 t 1.0 call (mol K)

Tb :: 329,935 K
GFW=102.966
:J
Grw
(LIQUID)
SULFUR DICHLORIDE (SC1 )

2
55~H5
<rt(t .. 365
4.390
-11 .. 640
-11.257
59.111
"~ .. 16.ti
62.463
49 .. 977
51.7Zit
6.565
6 .. 740
10.915
-10 .. 807
-10.310
-22.781
--5 .. 163

The heat capacity of liq\.lid SC1
Kubaschewski et al. (~).
experimentally me"sured value for:' S2(,1

298-800 K.
b5.3b~
is estUi!lted as 21.75 cel/emol K) using the value of 7.25 c"l/(g~atm K) recommended by

2
Thb estimated value of Cpo corresponds to a specific heat of 0.21 cdl/(g K) which agrees with the
2
of (J,22 c.!I1/(g 10 (~).
We .!Issume that CP~ is con5tant in the temper"tul'e range
'fhe value of 5
is selected as 43. 9.!.1. 0 call (mol K) which minimizes differencE:s between the second and third
298
law oa.ntropies Qf vaporiz.lition determined from vapor pressure data (.) on <I. pure stabilized sample of se1 2 fur-ther det~ils
on ti:'.e results of these analyses can be found in the heat of formation section of the Se1 (g) table (~..'.
2
Heat of Vaporization
Tb is the temperature at which the free energy of vaporization t>ccomes zero.
difference between the llHf o values for the ga!,i and liquid at Th.
metlSUt'8.mnts is 332.7 X (~).
The value of aHv o is caJ.cl.llatc:d as the
The experimental value of Tb detf!rmi!'lcd from vapor pressure
The adopted values Of Tb and LtHv Q correspond to an entJ'oPY of vaporlz<:!tjon of 22.3 cal/(rnol K)
at Tj).
(')
:r:
References
1.
H. TT'l!u'tz and. A. Hoffmann, Z. Elektrochem. ~, llS (1929).
2.
3,

SZC1 0.). 6-30-78; SC1 (g), 6_30_78.
2
2
U.S. Ntl.t, Bur. Stand. Tech. Note 270-3 l 1968.
1.1.
K. C. Mills, ("Thermodynamic Dat", for Inorganic Sulphides, Selenides, and Tellurides,"
5.
l;;
Butter-worthS, London, 1971.1.
C. Kub1l5chewski. E. L1.. Evans, and C. B. Alcock, "Het:alll.lrgic<:!l Ther:::ochemistry," loth ed., Pel"'gamon Press, New York,
1967.
6.
R. J. Rosser and F. R. ;''hitt, J. Appl. Chern.
1..9.,
)10
129 09S0).
June 30, 1978
CL 2 S
(IDEAL BAS)
SUU1JR DICH1.ORlDE (Se1 '

2
l!.Ha.(j ::
SULFUR
DICHLORIDE
(IDEAL
GAS)
(SCq)
GFW=102.966
-------~mM------_
T, K
'0.
Cp'
0 .. 000
9 .. 070\
S'
-(C.. -U....)/T
12~+J6
63.530
67 .1+6
0 .. 391
- _ ... -
NORMAl 8lilLlNG _ ... _--
10.962
73.8"
67 .. 772
68 .. 710
1.216
2.577
~ .. 879
-5 .. :no
--6 .. 691
-7 .. 089
].656
3 .. 099
600
700
000
900
1000
)3 .. 382
76.286
78.360
80 .. 170
81 .. 777
69 .. 776
3 .. 906
5 .. 251
6.607
7 .. 971
-5 .. 166
-6 .. 099
-19 .. 38'
"1 .. 394
"7 .. 638
' .. 037
2 .. 693
9.3"tO
-19 .. 323
13 .. 515
13 .. 6Oit
13 .. 666
13 .. 711
13 .. 145
Be 771
13e 791
8),219
70 .. 858
11 .. 911
72 .. 920
73 .. 879
1400
1500
13~801
13e8Z1
68.803
1600
1700
13.831
13.8"0
89 .. 696
1800
13~848
'900
2000
13~85ot:,
91 .. 326
92.075
92.785
2100
2200
2300
2400
13.861i
13.868
13.872
1.3.875
93.462
94.101
9"..123
95.314
2~00
13.878
95.8eo
2600
2700
2eoo
2900
3000
B~6BI
96.425
96.94t9
97 .453
97.9'tl
98.412
81, .. 320
13.883
13.685
13.88i'
13 ~ eS9
31 ~"1.3
85 .. 222
85 .. 652
86 .. 069
34.2:"'9
86.475
86 .. 869
87.252
87 .. 626
87.989
13.860
90 .. !'Bit
-0.168
-0 .. 322
"0 .. ,,59
81.718
82 .. 324
82.850
83.357
83 .. 046
24 .. 536
25 .. 923
27 .. 310
28 .. 697
30.085
-19 .. 221
-19 .. 236
-19 .. 253
-19 .. 215
-19 .. 301
1.615
6 .. 893
10 .. 173
11 .. 453
12.133
-0 .. 792
-0.883
"0.967
-1.0It3
"1.113
-19 .. 3('9
-19.362
"19.399
-19.,,-39
-19 .. t83
14 .. 016
15 .. 298
16 .. ,8't
17 .. 868
19 .. 154
'"'1.U8
-1.238
-1 .. 2~
-1 .. 347
-1.3'95
38.416
39.805
41 ~ 190ft
-19 .. 531
-19.583
42~584
-19.697
-19 .. 760
20 .. 443
21 .. 733
23 .. 026
24 .. 321
25 .. 614
-1.441
-1 .. 43't
-1.525
-1 .. 563
-1.599
-19 .. 826
-19 .. 895
-19 .. 967
-ZO.043
-ZO.123
26 .. 913
28 .. 212
29.512
30.816
32.121
-1.634
-1.666
-1 .. 697
-1.727
-la 155
-20.204
-20.288
l3e"t28
3't.n6
36 eO,*1
31e)63
38e675
-1.782
-1 .. 807
-1 .. 832
-1 ... 856
-1 ... 878
ne9C}4
41.314
42e633
43 e95'
"t5e283
-1 ... '900
-1 ... 921
-1 .. 941
-1 .. 961
-1 .. 919
47.90
50.6M
53 .. 277
55.958
-250}5
-2~O19
-2~ 109
58.6~3
-2~
aoft .. 718
93 .. 057
93.549
'4 .. 025
9/t .. 481t
91t .. 930
9
~
...
bOOO
14.140
1 .. 411
1.228
2.501
3.782
5.061
6 .. 338
106.013
106.602
107.114
107 .. 608
108.087
14.019
14.045
H.07"
""7 .. 743
-6 .. 4'6
-19 .. 208
-19 .. 202
-19 .. 202
-19 .. 204
-19 .. 211
5200
5400
lit.l06
-19 ...15"
2 .. )85
2 .. 469
1 .. 380
17 .. 611
18 .. 995
20 .. 37'9
21 .. 761.
23 .. 150
II
5600
5800
It .. , , "
18.689
79.361
80",004
80.620
81",210
13 .. 995
-6 .. 100
0 .. 007
91.18&-
13 .. 984
-\ .. 202
-OsO~9
91e469
91e 11t1
92a019
92 e2B6
92e548
13.949
10 .. 317
5 .. M8
'hitU
16 .. 228
101t.358
101t.659
100\.953
105.2ltl
105.52.4
13.942
"'6 .. 089
0 .. 201
13 .. 951
13 .. 965
13 .. 97lt
13~896
721
.., ..",
"3 .. 955
-\ .. 012
-5 .. 110
-3.888
-2.607
"'1 .. 327
4600
4700
't800
"'900
5000
13.891
13 .. 893
-3 .. 926
-<\ .. 2:00
-19 .. 294
"19.269
-19 .. 248
-19 .. 230
-19 .. 217
10.713
12.089
13.1t61
89~993
...
:"
-2 .. 1'"
1" .. 718
15.650
76.-'168
77.245
77.984
102.754
103.090
103.H8
103.738
104.052
-2 .. 970\
84 .. 52.1
85.1'25
86.82.8
87.850
13 .923
13.929
13.935
<
Bond Angle:
12 .. 821
13 .. 173
"tl00
.;.200
4300
4400
4!>00
il
525(1)
'00
500
ee .. 3"
III
29762
329~935
100.945
101.326
101.697
102.058
102.0\11
:'"
1B2
0 .. 023
13.904t
13.901
13.910
13.91t.
13.919
:D
iNFINITE
61 .. 285
3600
3700
3800
3900
4000
"3 .. 9Z6
"'4 ..
67 .. 360
13.898
13.901
Bond Distance:
Ue180
98.867
99.308
99.736
100.151
100.5'53
'3
II
205(1)
'00
3100
3200
3300
3400
3500
'3
25810
-1.1lt1
0 .. 000
71~228
88 .. 690
89 .. 027
89 .. 357
89 .. 679
90~301
90~602
90~897
IIt.847
32~861
35 .. 638
37.027
43.974
1t5~364
ft6~ 155
1t8.146
1t9.537
50~928
52.320
53.713
55.106
56.500
57.895
59 .. 290
60.686
62 .. 083
63.'"1
-19 .. 639
-20~375
-20.0\60\
-20.555
.... 20~647
-20 .. 142
"'20 .. 539
"'20 .. 937
bIt.880
-ZI~03!5
67.681
70.481
73 .. 299
76 .. 117
18 .. 942
-21.235
-21.o1ftlt-O
-21.6"'5
-21.852
-2Z.0bl
1 .. 027
O~
101
0 .. \31
"0 .. 582
-0.6'93
-Z$0<It8
136
!1 ::
S-Cl:: 2.015
0.001 A
Cl-S-Cl::: 102.73
0.050

IAIBIC ~ 5 9228 >: 10- 114 g3 emS
c:...
Heat of forml!ltion
Rosse.. Bnd Whit't C!.) have repot"ted the results of a vapor pressure study of Sell'
Measurements were conducted on
3.
sample of SC1 2 st;!lbilized with PC1 3 to suppress decomposition. Using JANAF free energy functions (!.). we an;!llyze their vapor
pZ"essure points C!.} lying above 298 K by the second and third law methods.
In the analysis we select S29a{SC1 , t) :: ~3.9
2
c.;ll/Cmol K) which J:linimizes the difference between the second ana third law entropies of vaporiz<1tion.
Our results are
liliv(2nd law) :. o'lHvO(3rd law) :: 7.75
.i
(SC1 , g) ::29S
2
The adopted va)ue of lIHf':' is rounded to the
0.02 kcal/mol which leads to the adopted heat of formation of l>Hf
-4.210.B kcal/mol when combined wit:h Mlf 29S {SC1 2 , I.) '" -11.9:t0.5 kcal/mol
nearest 0.1 kcal/mol.
(!,'.
The overall unce~ainty is estimated as ':1:0.8 kCl!!.l/mol based on contributions from the yncert.sinty in
llHf of the liquid (to.S kcalfmol) and from the unccrtainty in the entropy C:n.o cal/(mol K) of the liquid (~) which amounts
to roughly 0.3 kcal/mol in t.Hf o
Barton and Yost (}) have st.udied the dissociat.ion of S2C12{g) at various tempe:r.atures.
Their measured disst/ :ation datil
above 760 K have been reanalyzed by Yost and Russell (~) who hdve de'termined equilibrium cons't"'nts for the rea::." (
S2{g)
l'
C1 2 (g) :: S2C12(g) and (b) O.5S 2 (g)
-+-
.,15 (a)
C1 2 (g) :: SC1 (g} by combining 'the dissociation pressures with MoJ,.ecu1d!' dat<'l and
2
an esti.ma'tcd val.ue for' the 6HP' of 5C1 2 Second and third law analyses of the equilicrium da'te. for redcti';-: (:;.) give
law) :: t.Hr 29S (Jrd lliIw) :: -20.69:0.:0.01 kcal/rnol which corresponds to ~Hf298(SC12> g) :: -5.3 kCel/mol using the recent
v;!Ilue of t..Hf o for S2(g).
This lIHf o value for SC1 2 {g) is some 1.1 kcal/mol more neg;!ltive th.!ln that obtained from an
analysis of vapor pr'essu:re data described above,
We find a similar' disct"epanC"!y in "tl1e equilibrium dat.a for reaction (a) whr
the derived IllifO value of S2C1Z(g) is 3 kcal/mol more negative than that cb"tained from an analysis of vapor pressure data.
We conclude tha.t the equili.brium cons'tan"ts reported by Yost and Russell (~) are biased, and
values der-ived from their d.!lta.
(See S2C12(g) table for details).
we give no weight to the 6Hf P
Values of l1Hf o previously selected by Colwell (~) and Mills (~) have been based primarily on the equilibrium data. of Yos"t
and Russell (~).
The value selected by NBS (2) is: -4.7 kcal/mol.
Our adopted resul"ts give a tlea"t uf iltomization (6Hs(j) and
mean S-Cl tond di s50ciat ion energy (I)O) of 126. a! o. 9 kcallr:101 and 63.1i kcal/mol. respect i ve 1 y.
I:ar1y electron diffraction studies (,!!. ~) and lUore ::...ecent microwave measurements (~,
molecule has C2
sy::mnetry.
g)
have shown that the SCl
We adopt structural par';!Imeters from the microwave wo::"k of Davis and Gerry (11).
and angle referv"to ,:m average s'tr'ucture of 32 S 35 02 in the (000) vibrational s'tate chtained f1'om a
based solely on microwave data (~).
2
TIle bond length
quad~:"tic ~otential
function
This averl:ige structure is only slightly different from the effective str\.lcture determined
by Murray et a1. (.!:.Q.) but qui"te different from the molecular S"tructure derived from electron diffraction measurements (,!,
which arc conSider~d le:;s accurate.
The symme"trical s'tret"ch (VI' <'Ind bending
p)
) frecuencies are those ohset'ved by frankiss

2
.and !i/:lrrison ( g ) in the Raman spectra of 'the va. pOI' at 335 K.
The asymmetrical stretching frequency_ (\13) was not detected in
l
this recent Rqman study (~) and still rem-3.ins re.la"tively uncer"ta:in eno cm- ). We use \IS :: 525 cm-.l. based on the infrared
(v
rnea!,urements of Savoie and Trl;:!mblay (.!l). <'lS suggested by Frankiss and Harrison (12).
The electronic le.vels dnd configurations
.!Ii'e taken from the CNDO/2 1'10 calculations and electronic absorp"tion spectral measuremen'ts of Colton and
principal momen"ts of iner"tia are: lA:: 3.4979 x 10- 38 , 1 :: 2.9:1.76 x 10- 38 , and IC :: S.S037 x 10- 39 g
8
(l4}.
The
Our ide.!!l gas thermal functions are essentially an extension of "those previously published by Fr<'lnkiss snd Harrison ql)
who also reviewed data published prior to th~ir paper. All ea.rlier func'tion/:i require revision since "they are based on liquid
."
-of
::z::
::D
iii:
on
::z::
m
iii:
o
~
;!
m
r
.sn
....
CD
CO
N
en
c:
1:1
1:1
m
iii:
m
-of
state vibrati"mal freq\.lencies and the molecular structure determined by electron diffraction.
Refer-ent!es
1.
2.
3.
4.
o.
June 30, 1978
e2v
lA2
n .. 28!S
68 .. ]641
Point Group
LocKp
INfINITE
C l2 S
0.8 kcal/mol
-1
528(1)
fiCf'
0 .. 000
5!5~ 112
62 .. 659
61 .. 285
:!:
'A,
12 .. 164
noo
"!II
AHl"
-3.9
-'i
!.i~
State
,oe
1100
1200
'<
Electt'Onic Levelill and _~uantWl Weights
10 .. 96lt
'00
1f'-8"_
aMiD::
Mff 29B .15 :: -~. 2 1 0.8 kcallmol
S298.15 :: 67.29 .t 0.03 eel/Cmol 10
Cl2S
= 102.966
GF'W
126.8 3: 0.9 keal/mol
6.
7.
R. J. Rosser and r. R. Whitt, J. Appl. Chern. !Q.. 229 (1960).

JANAf Thermochemical Tables: SeI 2 (t), 6_30_78; S1(g). 9-30-77.
ArneI'. Chen. Soc. 57. 307 (1935).
"Systematic Inorganic Chemistry," Prentice-Hall. lnc., New York, 1944.
K. H. Colwell. M. SC. Thesis, Leeds, 1963, reported in H. Hackle and P. A. G. O'Hare, Tri!ns. faraday Soc, 60, 656
K. C. l1ill~, "Thermodynamic Data for Inorganic Sulphides, Se1enjdes, and TIOllurides," But-rerwor'ths, Lcndon~1971<.
U.S. Nat. Bur. Stand. Tec.h. Note 270-3, 1968 .
J.
R. C. Ba'1ton and D. H. Yost.

D. H. Yost and H. Russell, Jr"
~: ~: ~~r~~~~e~~o~i~~~ ... ~T~I~~:C~~dJj.~:~~m~~::J:o~hy~'S~!~2J!~!~~)i2.

10.
11.
12.
13.
14.
J.
R.
S.
R.
R.
(196 Jl) .
CL2S
37 (J962).
T. Hurra.y, W. A. Little, Jr., Q. Williams, dnd T. L. Weatherly, J. Chern. Phys, 65, 995 (1976L
W. Da\li~ and H. C. L. Gerry, J. Mol. Spectrosc. 65, 455 USn).
G. Ft"ankiss and D. J. Harrison, Spectrochim. Acta;- 31A, 161 097SL
Savoie and J. Tremblay. CAn. J. Spec'trosc. 17. 73 (1972).
J. Colton and J. W. Raballlis, J. Electron Spcctrosc. ,~nd Related Phenomena, ~. 345 (1971<).
.....
fA)
CO
1\3
UI
UI
"""
en
0'1
SULfUR DICHLORIDE UNIPOS!TIVE ION (SCl;>
SULFUR
DICHLORIDE
( 1 DE
GAS)
A L
UNIPOSITIVE
ION
( SCL 2
+)
:I
I
I
.f
...
z:
:>
...
10
~
I\)
aHfO ::; 214.3
Point Group [C J
2v
8'2ge.15 ::; [68.5 i 1.oJ cal/(mol K)
Cl 2 S
Mlf
2sB lS
=:
102.9651.15
1.3 kcal/mol
[215. 11 50) kClil/pol
GFW~102.965~5
CL2S
EleQtronic Levels and Quannun Weights
~
I
GfW
(IDEAL GAS)
i' em-I
State
T. K
----Pb""... - - - Cp"
SO
-(I;"-w...
,rr
.<01/....
H"-W....
-2.976
21"'.251
.8.645
0.000
215~%D
68 .. 7Z'J
72.320
75.221
61.645
69.132
7().O69
0.023
1.275
2.576
n.135
13.6H
13. no
77 .. 642
19.715
81.525
83.\31
84.573
Tl .. 216
73.269
1<\.217
75.236
3.904
"i. 249
6.605
7.968
q.331
215.392
Z!5 .. 555
202.1b2
203 ~293
13.744
13.170
13 .. 190
13.801
13.820
85.881
87.078
88el..81
89.204
9(1.151
16.145
17.001
77.825
78.601
19.3"'0
lO.710
12.086
13.464
l'h81t4,
16.225
100
20'
2"
12.L56
500
l2~ 112
12.814
13.168
bOO
100
800
.00
1000
13.318
13.512
11)0
1200
1300
14tOO
l500
,,,
.0.
1600
not"
1800
,900
2000
2100
2200
2300
2400
2500
2bOO
2100
2eOO
2900
3000
3100
3200
n!)o
3400
).500
36(1)
3700
3800
3."
4000
,.100
42'J0
4300
4400
aur
n.bOI
68.6,,5
13.831
13.840
13.841
lJi .. 854
13.859
91.049
13.865
13.869
13.67"
13.878
13. aaz
94.IH5
95.460
96.017
ael"
'B
LooK.
"l
20325
'AI
[21000J
211.679
-l55~lb2
2.15.467
211.65.5
215.286
215 .. 292
210.352
2')9.116
-1:54.188
-lU.930
-'31.403
207.874
-1'5.717
2C6~601
20~.1l7
-64.505
-55.761
204.256
2<::'4.33"
-44.657
[200JO)
-40.602
-310214
[530]0)
2'~3.621
21)4~
34 7
204.868
205~38b
20'5.901
2:06.4,1 !
204.360
2010.3'36
2"1t~ 212
204.168
204.021
&.i
'A,
221<22
'"
31<198
Vibra'tional Frequencies and Degeneracies

-l
~5JO!30(l)
-4'i1.bOO
-34~341
Bond Distance:
-31.812
-29.726
Bond AngJe:
Produ~t
S-Cl;: [2.00]
Cl-S-Cl
A-
=:
[105]
of Moments of Inertia:
IA!BIC:= [S.649Q x 10-
114
] g3 crr/}
80.045
SJ.7 L1
91.360
81.975
82.566
17.607
18.991
20.375
21.760
23.146
206.916
lO7.US
207.915
208~ 41'
208.900
203~ 851
203.645
20).401
203.146
202.856
-2:1.8"
-26.UO
-24.697
-23.367
-22.167
24.532
25.91q
270306
28e694
30.082
209.387
209.868
ltO.346
210.524
211.295
2'12.541
202.21]2
20l.545
2"1.465
201.064
-21.078
-20.087
-190179
-16.346
-17.577
ltHfO value fot' SCI (]). The selected value of IP is calculi!!ted as the adiabatic IP from 'the first band system observed in
Z
the Hel photoelectron spectni1l'l of SC1 by Solouki et al, Ct.'. The adiabatic IP is 0.21 eV lesf' than the. ver-tical value
2
deter-mined by photoel~ctron spectroscopy (~) and 0,24-0.74 eV less 'than the vertical IP's measured by electron impact (l, :=.J.
97.2310
83.133
83.679
6i.20:5
8"oe 112
85.201
13.887
13.892
13.698
13.904,
13.912
97 ~ 179
98.303
98.808
99.296
99.767
85.675
86.133
86.576
81.007
87.424
31.'UQ
32.85CJ
34.249
35.639
37.029
211.104
212.228
200.641
200.209
199.757
199.296
198.799
-l6.8b6
-16.206
-15.592
-1').018
- L~.482
lI.Hr
determined for the direct ionization SC1
2
298
due to inclusion of the enthalpies of 611 the species in 'this ionization proce"s and t:o threshold effects discussed by
Rose.nstock et al. (~).
t.Hf
should be cha.nged by -1,481 kC<ll/r.lol if i1: is 1:"0 be used in the ion convention which c>'c1udes
29S
tl'te enthalpy of the electron,
13 .921
81.830
88.224
88.609
88.981
89.345
38.421
39.81400
41.2Q7
42.602
214.054
13.93\
13.0:;142
13.955
13.970
100.224
100.666
101.095
101.511
IOl.'9Jb
214.947
215.391
215 .. 83J
-l3.'il80
-13.50!
-13.063
-12.640\
-12.248
Heat Capacity and Ent:ropy

We perform bond energy calculations which show that the S-Cl primary bond dissocia-rion energy for SC1; (66.6 kca:!../mol) is
43~998
l0:;l8.299
197.782
197.254
196.712
J 96~ J 54
13.986
14.00.oft
14.noll:l
14.046
14.069
102.310
102.M3
103.0!:.7
103.431
1(t3.787
89.699
90.04&
90.383
90.70
'91.036
45.396
1'95
48.1'97
216.270
216.705
217.141
49~60a
~1.006
217~S14
218~O~6
195e588
195. j07
1'H,.413
193.811
193.1q6
-11.874
-11.518
-li.ISI
-H).86l
-10.'556
Cl-S-Cl bond angle
10li:l.095
104.135
104.475
104.808
1050133
105.452
91.351
91.659
'H.961
92e251
'92.547
52.'*'14
53.825
55.239
56.656
59.0J5
218.438
192.510
2l8~86A
191~9)2
Z19.299
219.730
220.160
l'H.Z85
190.633
189.964
-10.265
-9.987
-9.722
-9.469
-9.226
The photoelectron spectru.-n of SC1 has been measured by Solouki et a]. (1) who reported Observing i1 vibrational spacing
2
of 530.t30 cm- 1 in the first band system, They assigned this progression to the S-Cl symmetric stretching frequency
By
105.765
~H.!HI'I
92.679
93.ltZIJ
'94.139
96~661'
46~
212~69:t
213.148
213.61)2
214~502
45')0:'
llt.i22
14.15;Z
14.183
14.216
... 600
47)0
4800
4900
5000
14.251
14.287
14.325
10li:l.364
14.404
106.373
106.669
106.9&0
92.831
93.109
93.382
93 .. 650
IJ3.q14
59.499
bO.92b
62.356
63.191
65.229
220.594
221.026
221.459
221.895
222.333
189.289
168.604
un.90S
10Tm207
186~493
-8.993
-8.710
-0.556
-8.')50
-8.151
5100
5200
5300
S401)
HOD
14.446
14.48'i1
14.s:n
10li:l.518
f+.623
UH.2.045
107.5.2:1b
107.803
10B.n'S
108.3"'2
94.172
94.426
CJ4.676
Q"'.922
95.163
66.611
b8.ltB
69.56'9
71.1)25
72.435
222 .. 772
223.214
223 .. 658
185 .. 774
-7.CJ61
185~!)1105
-7.777
184.305
183.551
182.80S
-7.600
-7.4Z9
'5600
5700
'5800
'5'900
60DO
1"'.669
108.606
108.866
10" .. 123
:H6
109.625
115.401
95.63:5
95.865
13.911\9
225.004
75."'19
76.893
225~459
1~6.072
224.104
224.55'4
-7~ZM
Heat of Formation
t.HfO is calculated from the selected value of the ionization potential (IP := 9.4S0,02 cV) b) addition of thoe JANAF
lIHf~9S i~ ob'tained from the adopted lIHfO value by using JANAf enthalpies (H O-H 29S )
qi
for Sin, C), C1 2 (g), and e-CgL

= SCI; ... e - from our tables differs from a room-"teroper-ature threshold energy
quite sill.ilar to that fot' the neut~al dichloride (59.' kcallmol). indicating that the removal of the electron during
ionization should produce mir.in:al structural changes.
According to the Walsh diagram (.) for AB2 molecules, the most loo!:iely
bound eleenor. in SCI;? occupies a 4b
orbital which is S-Cl dtltibonding and CI-Cl bonding. Thus, we would :}(pect a s1.ight
1
increase ill the Dond angle and a decrease in the S-C1 bond distance upon removin~ this e1:ctrcn to forn'! SC1 2 We ~stimatc the
45 105 0
tlQ2. P for SCI ) and the S-Cl bond distance as 2.00 A (2.010 A for SC1 2 ).
Eased on thl.S est::im.:tted
2
38
38
, IS:= 2.9641 x 10structure, the principal moments of inertia ar-e ca1culat:ed 'to be IA = 3.5075" 10, and
39
IC :: &.4339 x 10g cm.
(J), 'the difference between v] and '-'3 is expec'ted to be

We
2
:; S30 em-I, <!InC! we estimate the bending frequency to be 5 c.'U- 1 lower thun that for SC1 2 (205 cm~l, l.).
3
The electronic configurations of the ground and excited states are predicred f'rOm Walsh's empirical diag:t'am (.) which
analogy with the observed vibrational frequencies for SCl

adopt VI "
\1
cot-relates well wit!-. the observed photoelectron spectra and calculated orbital energies for t:he related dihalide molecules
(3-', OC1 2 , and OF 2 (2)' We use N:lative term values ;for three of the four prediC!ted states calculated from the vertical
2
l
ioni:z.ation energies reported by Solouki e"t iiI. (~). i>le include a second 2Al state at 2100e Clll- based on the fact that this
SC1
state has been observed in the PE spectrum of OC1 (1), lying 2258 em~l above the first 2Al st,,'te.
Inclusion of 'this state is
2
also supported by the results of orbital ener'gy calculations (!.) on SC1 . The enthalpy betw<!l:n C K and 29B.15 K is
2
14.H6
14.763
[th8Il
14.8'59
H'....
%.092
96.316
18.371
19.855
June 30, 1978
22'5.911
226.316
226.839
U2RO)9
161.266
180 .. 491
-7.104
-2.9764 keal/mol.
-6~950
179.701
-th801
-6.656
118.908
-6.517
Refer-ences
1.
JANAf Thermochelf.ical Tables:
CL2S
2.
SC1 (g), 6-,30-78; stet, d , 9_30_77; e-(g), 3-31-77; C1 2 tg), 9-30-65.

2
S. Solou)d, P. Rosmus, and H. Bock, Chem, ptys. Lett. !!,. 20 (1974).
J.
O. R. Hart:mann, X. H. Lebert, and H. U, Chun~ Z. Phys. CheJ:I.
4.
5.
J, C. Blais and M. Cottin. c. R. Acad. Sci. Paris, Sel'. C. 276, 919 (ISH).
H. H. Rosenstock et al.. "Energetics of Gaseous Ions." J. Phys. Chern. Ref. Data, .., Suppl. 1,1977; pp. 1-28 and I-35.
6.
A. D. Walsh, J. Chem. Soc. ~. 226B (1953).
7.
A. B. Cornford, D. C. fros"t,
r.
!!,. 311 (1974).
G. Herring. and. C. A. McDowell~ J. Chern. Phys. l. 2820 Cl971).
(')
:J:
l;;
rn
rn
,.
-I
D!CHLORODISULFANE (SzC1 )
2
DICHLORODISULFANE
CL2S2
(SZCL2l
(LIQUID)
GFW :: HS.02S
5'298.15 ::; 53.5 :t 1.0 callwol K)

'I'b '" 410.23 .t 1 K
aBfha.15 :: -13.9 .t 0.5 kC41/mol

Alivo :: 8.59 :t 1.5 ked/mol
(LIQUID) ,GFW"135.026
C l2 S 2
Heat of Formation
reher and Strater
----Cl"bfM/ImI---~
T. K
Cp'
S"
-(C--HODlll)rr
------kool/_
.... -H"_
MIl"
e.G!"
Loa""
100
,00
298
29.706
'53.500
53.500
0.000
"13e900
-9.395
6~886
,00
'00
29.706
29.106
53.b84
b2.230
53.501
54.bbb
0.055
3.0.26
-13.8150
-9.)67
-7 ~975
6.824t
.. 10.23
"13 .. 939
4~
357
29 ~ 70b
62.980
5".864
3.329
----- ... -- NORMAL SOIliNG ... _--
,00
29.7e6-
68.858
5b.866
5.996
"13.700
.00
700
.00
900
1000
29.7Ob
29.706
74.274
78.654
62.620
86.319
89.449
59.330
S.967
11.937
-13.310
-12.818
-5.114
-3.787
1.863
14.908
-38.253
-31.050
-35.862
~.930
-0.83'S
1.3"7
0.203
3.123
-0.683
29.70b
29.70b
29.106-
61.800
64.1s!>
b6.454
11.fH9
b8.bOO
20.6't9
-6.~H6
2.849
1.182
q)
have meastU"ed calorimetrically the heats of chlorination of sulfur and liq1.dd dichlorodisulfane
at 293.15 K.
Rece.lculation of the.ir calorimetric data using 1975 atomic weights (~) and a llCpo of 10.SO gibbs/mol for the
formation reaction 2 Serh} + Cll'g) ... SlC1 2 0) leads to the adopted "'Hfo value of -13.9.tO,5 kc:al/mol.
Ot-her calorimetric values for MIfo which were published prior to 1930 have been recently summarized by Mills (~). Two
of these four values, which range from -14,3 to -17.6 kcal/mo1, agree with the adopted dRt" value within the combined experimental error. Our selected value agrees with tha.t from Mills (~) but is some 0.3 J.;cal/mol less negative than the value
(-14.2 kcal/mol) recolll1J.'lended by NBS (~).
Co.
l>

Cpo has been measured calorimetrically as 29.706 cal/(mol 10 by 'r"l'al.rtz and Rick: (~) at 295
Cpo value over the temperature range 285-343 K.
J(
and by Ogier (.) as the mean
We adopt this value and assume Cpo is constant trom 298.15 K to 1000
1(,
The
value of 5 298 is selected <5.5 53.5-11.0 cal/(mo1 l() which minirn:izes differences hetween the second and third law entropies of
vaporization determined from two independent sets (2.. !) of vapor pressure dat-5.
Further details on the results of these
.malyses can be fou.'i.e in 'the heat of fcrmtltion section of the S2C12 gas phase t:able (~),
Th is the temperature at which the free energy of vaporization becor;es zero, The v.alwe of lIMv O is cC:llculated as the
difference be'tween 'the 6Hf(o values for the gas and liquid at Th.
Experimental values of Tb cet-ermined from vapor pressure
meaSurements include 411 K (2.> and 408,9 K (~), The ddopted va.lues of TO and 6H"o correspond 'to an entropy of vaporization
of 21 cal/(mol K) at Th.
!II
o;r
fl.!...
1.
F. Fe.her- and r. Strater, Z. Anorg. Allg, Chern.
2,
IUPAC Coml1">issien on Atomic Weights. Pure and Applied Chern. ~, 75 (l976).
3.
4.
K. C. Mills> "Thermodynamic Dd'td. For Ino)"'ganic Sulphides, Se1enides, and Tellurides, ,. E.uttcl"'wer1:hS, London, 19 71.j.
U,S. Nat-. Bur, Stand, Tech. Note 270-3, 1968.
S.
M, Traut:;: and A. Rick., 7... ElektI'ochem, ~, 117 (929),
172 (1963).
6.
J. Ogier, C, R. Hebd, Seanc. Acad. Sci., Paris, ~, 922 (1961).
7.
r. H. Harvey and H, A. Schuette, J. Amer. Chern. Soc,
~.
2Q65 (1926).
B.
M. Trautz. A. RiCK, and H, Acker. Z. Elektrochcm. ~. 122 (1929),
9.
JANAF Thermochemica.l Tahles;
i:
oo
:J:
n
l>
I"'"
~
m
m
.....
S2C12(g). 6-30-7(1,
References
E. H. Harvey and H. l\., Schuett:e, J. ArneI', Chem, Soc. ~. 2055 (1926).
2,
M. Tr~utz. A. Rick~ lind H, Acker, Z. Elek-crochc..m. ~) 122 (1929),
CD
CO
N
3,
R. C, Barton and D. M. Yost, J. ArneI'. Chem. Soc. 2. 307 (1935).
f/)
4,
D, M. Yost and H. Russell, Jr., "Systematic Ino!"'ganic Chemistry," Prentice-Hall, !nc., New York, 19114.
JANAF Thermochemical Tables: S2Cl2(.t}. 5-30-76.
6.
F. G. Bodewig a.nd J. A. Plambeck, J. Elektrochem. Sac, 116, 607 (1969).
7,
8,
1(,
c:::
"a
"a
C. Hills, "Thermodynamic. Data for In.organic S.11-phides. Selenicies, a.'"l6 Tellurides," Buttcrworths, London, 1971.<.
U, S. Nat. Bur. STand, Tech. Note 270-3. 1968.
I"'"
rn
i:
S. G. Frankiss and D, J, fu!rriscn. Spectrochim. Acta, 3lA, 161 (1975),

S. G, fr-ankiss, J. Mol. Structu::"e !.. 271 (1968).
11.
B. Beagley, G. H. Eckersley, D. P. Brown, a.nd D. Tomlison, Trans. faraday Soc. ~, 2300 (1969).
:II
12.
R. J. Celton and J. W, Rab.slais, J. Elec't't"'on Spectrosc, Related Phenomena,
13.
P. N. Noble and 1. Mei, J. Chern. Phys, ~, 541 (1974).
I"'"
S,
10.
III
:J:
1.
~,
'<
"'1'1
i:
References
~
"1:1
;r
l>
:xl
Heat of Vaporization
~2Q2(g)
:z
l,
:z
~
31.05 (1974).
III
j:
<
!?-
.....
z
~,./I.rch
:n, 1978, June. 30, 1978
!'
CL2S2
...
......
......
IQ
III
N
U'I
.....
UI
011
DICHLORODISULFANE
(IDEAL
GAS)
!.
i
,~
.......
z
~
jo)
...
..,
ID
l:1li
T. K
GFW=135.026
-3~939
--
0
100
200
7&.180
-2 &989
-1 &617
0.000
-3.111
-3.1551
-4 .. 000
,."
300
400
18.180
0 .. 0)2
18.877
1 .. 827
~---"""'----Cpo
s>
-(Go-lI"_l(f
o~ooo
O~OOO
11.747
b2:~203
15~~O5
71 aSci
INFINITE
92a098
19.653
17.392
78.180
11.41"1
18 .. 288
83.445
IS.'tll
U"'-W'_
dHl"
466 OJ
1161 (1)
202 (l)
241.1 {U
-6.853
5 .. 023
Point Group:: C
-4.003
~.811
'5.005
Bond Distances;
-~ .. 238
-7.7'59
4 .. 239
Bond Angles:
,.,ft}
2 .. 018
------- NORMAl 801 UNG ------
3 .. 6'98
-6.098
-8.296
3.626
.00
100
.00
'00
lCOO
19.316
'91.107
94 .. 104
9th 72B
99.061
101.1bO
81.752
8) .. 308
81t.625
66.279
b7.6b,
5 .. 613
7 .. 557
-6.76"
-7.29B
-:330 .. 739
-.33.526
-8.668
-8.942-
3.157
2 .. 792
-11.542
3.153
-8 .. 778
2 .. 131
1.320
llOO
1200
BOO
1'000
20.
103.0b5
104.809
106.416
101.903
109.287
81:1.919
90.227
91.411
92.536
93.MB
20~Ot>O
20.074
20.069
20.053
17 e 499
19506
2:1 ~513
23.520
-33~31b
-ifhOltl
-33~I07
-3.323
-32~905
~32~ 110
-32 .. 523
-32.346
1.0 kcall!zol
-1
Internal Rotation
lo~a30
18 .. 9'91
l!:>CO
1..0 kca1/mol
5146 (1)
INFINITE
80.221
15.495
:: ~4.G
298 10
CL2S2
-3.637
-4t.8l1B
-5.B74
-3~b31'
83.910
O]~
dfff
87.b17
9 .. 522
11 .. 503
13495
6HfB :: -3.6
192.1'! 1.0 kcal/mol
..... Kp
18.96!1
19.739
1'9:.871
l'il.9M
.
:: 78.2 :.: 0.1 cd/Cmol Kj
296 15
Ground State Quantum Weigh'!: :: 1
-,
AG..
18.418
19.560
V.ibrat:ional Frequencies and Degeneracies
500
41(.23
Iilla
CL2S2
(S2CL2l
ODEAL G.AS)
DICHLORODISULfANE {S2C12)
:r
GfW :: 135. 026
-O.621t
2.057
"r.725
7.380
0 .. 660
0 .. 114
-0 .. 346-0.738
-1.075
(overall)
C'
2
S-Cl:: 2.057
0.OQ2 A
S-S
1. 931
O.OOS
'{
Dihedral angle " 84.8 t 1.3'"

113
Product of Moments of Inertia.: IAlaIe'" 6.3567 x 10gJ =6
39
Reduced Moment of Inertia:
Ired:: 5.467 x 10g cmZ
S-S-Cl:: 108.2 !
0.3
Potential function for Internal Rotation:

V = 11.99 }ie<!.t
5.60Cl-cos2~)
- 0.70(l-cos3) kCBl/mol
of Formation
Harvey and Schuette (~) and Traut:::. et al.
'Z)
have used a sta'tic me'thod to measure vapor pr~sE'ureS for liquid 5 2 C1 2 at

Barton and Yost (~) 1:'.easured the e;:tent of dissociation for p,aseou s
various te..~perat'..lNS bE-low the normal boiling point.

The5~ dissociation
S2Cl, above 760 K.
data have been reanalyzed by Yost and Rus:;;ell (~) who rep01:"''ted equilibrium constants
for the reaction 8 (g) .; Cl (g) :: S2C12(g).
We unaly7. 'these data by the second and Third law methods wi1:h the T'.su)ts
presented below:
No. of
Rxn
Inves"t.i.gator
~---
12
Harvey and Schuette (2)

Trautz and Acker (3.)
Yost and Russell
I'lHr 298 , kca1/mol

3rd law
2nd law
-9.46
--
374-410
10.0
Set 2 3g d
329-374
10.15
?2
Equation
(~)
CAl 5 2 Cl 0.) :: S2Cl2{g"

2
Temp.
~~~
304-411
Set 1 20
<3'>
Trautz <'!ind Rick
Rxn:
Point:G
336-l.,05
750-1100
Drift
---
1.1!.0, :1
to.O:"
-0 pO.:?
3.97
9 5 ~ 0 02
-0 f,!.0.1
g;
9.98-!0
10.2:0
293 '
kC!ali~9_~
9.93tO 01
9,89tO 07
-35.4
-<lHf
~~~9~
Ol!
-361:>:0.9
-0 S1:0,1
3,92
-3.1!7
7.4
::z::
~
m
~
(5) S2(g) ... CIZ(g) :: S2Cl,{Cg)
a Third law values with IlHf 298 (S2C12' i) = -13.9~0.5 kca,l/mol.

b Poin"ts below 2gB K not analyzed;
C
l>
:? points rejec1:ed due "to f~.i.l\.lI"'e of a statis"tical test.
Two points rejected due to failure of a statistical test:.
dTh1:"'ee points rejected.
We ~dopt llHf29s'S2C12' g) :: _4.0 kcal/lrLol which i:; 'the rounded mean value d~termined from the fouT' 'third J~w heats of
vaporization.
We es'timate the uncertainty in the toHf O value I!lS j:l.O kcal/mol which includes contributions from the uncer"tdin-
ties in the values of llHf
298
and S298 fo1:"' the liquid (~).
llHf" at 0 K is ~3.6 kcal/mol ar.d the he<.'lt of atomization is
192.l:tl.C kcal/mol.
Bodewig and Plambeck (~) deteTmined ~Gr
eutectic at 693 K.
= -12.4 kc.al/mol fo"[" 2 set}
of
2 Cl-
This datum l'.as been analyzed by M.ills (~) who reported lIHf
l!Hf~ vdlue Ls some D.l! kCill/mol less negat:ive
the value a.dopted by Mills
298
:=
S2C12(g} ~ '2 c- in fused LiC1~KCl

value of ~5.a"!.2 kcal/mol.
Our :selected
than '!"nat :recommended by NBS (~.) and i!:i only 0.1 kcaJ./mol less negative than
<:U.
Heidt' C.'5pad"y and Entropy

The heat capacity and en'tropy values from 298.15 K to 1500 K are those calculated by Frankiss and Hl.l.rrison {~) who used
gas-phase infrared (\11 :: 546 cm- 1 !..Q.) and Raman (~) frequencies and 'the most" recent strlJctural data determined in an electron
diffrd.ctior. study by Beagley e't: "",1. (!l).
Contributions to the thermal functions for internal rot<'l't:ion "leN det"e!'tnim=d by
integration of the potential functior: from

= 0 0 to 2TI, Terms in ,he potenti;~J funct:ion were establ i shed from the 'torsional
vibration ('VII::: 92 cm- I ) and the dihedral angle (81.>.5, !l) of the two rotamcrs. Thermal functions are calcula.tlld below
29B.15 K by tre.!!ting the "torsion as a harlJ'.onic oscillator and including it:s contribution in the vibrational partition
function.
Justification fo1:' 'this t)"ea't;r,ent lies :in the f.!lct "that values of the ratio VoIR! pecor:tc extremely large (>2G) at
We add Rin 2 1:0 "the calculated ent:ropiE!s below 799.15 K to account for the op"tical ac"tivity of the
these lower- temperatures.

skew rot4liter.
The ;sbsol:'ption spectra
<g)
reported for S2C12 v.!Ipor indicate no low-lying electr-on:ic sta"tes which would
38
The principal moments of inertia are: l
" 6.8812 x 10- ,
A
contribute to the thermal functions below 1500 K.

Karch 31, 1978; June 30, 1978
IS :: 6.0660 x 10- 38 and le :: 1. 5232 x 10- 38 g crr,2.
Thermodynl!LfD.ic functions previously published for S7C12 have been 'reviewed by rrankiss <:Ind Harrison (~) who concluded that
all previous calculations had treated incol"':::'ec"tly "the inrerna.l l'O"tation of the SC~ top. NoblE ilnd Mei (l::) b",ve discussed the
vibration.sl spect"ral data on 5 C1

2
published prior to 1974.
References
See S2C1:z(1) Table.
CL 2 S 2
SILICON DICHLORIDE (SiC1 )

2
SILICON
(IDEAL
DICHLORIDE
GAS)
(SICl2)
CL 2 S I
6Ha
GFW-98.9915
o :;
204.2
1:
(IDEAL GAS)
GFW
1. 0 kca.l/mol
AHfa '" -40.3
5'298.15 :; [67.21 ~ 0.2] gibbs/mol
T. K
o
100
200
67 .. 290
61 .. 214
lZ~&aL
70~912
7j~el6
67~ 704
68.646
bOO
13 .. 414
100
.00
13.5.,";19
13.. 021
13 .. tl81
U.724
76.254
1& ...332
80.,Ub
81 .. 15,
83 .. 1'il8
b9 .. 118
10 .. 803
11.. 860
n .. a1Z
7.99~
13 .. 834
a4~50T
......~
z
$'3
...
:g
[23000]
-1
514.00)
[3J
202,20)
[28300J
[lJ
502.7(l}
[29950]
ElJ
-40 .. 330
-"'1.21"
-42 .. 1.16
INfINITE
-4t3.111
.)1 .. 601
-43 .. 128
~*060
3l .. 4UI
24 .. 013
Point Group:
-+4 .. 9&9
19 ... 656
Bond Distance:
9Q .. Q13
46.. 087
-40 .. 688
-.ft.6 .. 732
U~ .. 70<\
.I.'4t.. 590
9.364
-40 .. 810
-40 .. 95.i:
-ftl .. lOO
-ft.l..588
-,.8.425
-49 .. 249
11 .. 759
10.. 763
10.. 738
12.115
13.."9 ....
14.875
16.257
-'U~Z58
87 ~B3",
8e.. 786
11t .. 145
15 .. 609
76 .. 429
77.l.07
71 .. 948
-lti. .. 42.b
-41 .. 60~
-41. .. 792
- .... l..991
-50 .. 054
-50 .. 849
-51 .. b27
-52 .. 391
-53 .. 140
9 .. 9<ft5
9 .. 261
8 .. 679
&..178
7 .. 142
89.618
9001518
91.)09
9Z .. 0S8
t:;I,,~ 169
18 .. 653
7'9 .. ]27
79 .. 971
80 .. 581
81 .. 119
17.640
19.0H
20.40'9
2.1,..794
23.180
-42 .. 2D
-!:I4 .. 414
-S.:I .. 871
7 .. 359
1 .. 005
-54~590
-!V'" 493
-Slt .. 482
-54.462
6 .. 2.61
5 .. 951
wi'th 94.7 keallmol for SiC1 4 (g), implying tha.t the average bond energy in SiC1 (g) is 7% larger.
2
Two other flow studies (~, ~) yield large em:ropy e'rrors. suggesting 'that there .'!Ire temperatur-e-dependent errors in Kp.
H.8b7
13 .. 871
93 .. 446
U$tl15
U.,818
'H .. l08
95 .. 298
SL.3,lO
83",328
U~S!:l2
95*8b5,
8J.au
-5'hft.]4
-S.!t.398
-54. J52
-5" .. 291
-54.2.38
501665
5 ... ()t\
5.,165
4.,9"
4~ 141
The reported equilibrium constants are l'Casono!lble at the lowe'r temperatures but deviate progressively at the higher tempera-
"JOO
2400
2500
24 .. 567
25.954
,i::7.:34el
26.. 729
30.. 117
-55 .. 124
94 .. 091
8J.", 741
62.29 ..
2600
2700
.l800
2900
3000
13 .. ti85
96 .. 409
13 .. 889
U&89l
13 .. 697
13.90.2
96.9;tl
84.l92
8lf .. 750
85 .. 195
85. 625
80 .. 043
31.. 50S
32.89434 .. 283
-54 .. 42.4
4.553
" ...H9
it.. 216
3~h67Z
-S4~618
37 .. 0(:.2
-5.e..81lt
-5 .... 169
-54e094
-54 .. 009
-5J .. 92.l
-5J .. 3lb
1.3 .. 907
99 .. 853
'99.i95
99 .. 723
50 .. 449
38..~S3
-51~012
86 .. 8410
-51 .. 416
-57.621
-51 .. 82.8
3100
3200
3300
3400
HOO
Bl
50.,,70
6.628
2200
[3
-~~573
dOO
l:I
-40 .. 254
-~O .. 300
[IA;l
Loo K.
~922
1600
HIlO
1600
1900
2000
iii
-40 .. 330
-4G~Z60
6.cr
[ll
-40 .. 301
-40 .. :U8
-40 .. "8
1500
ell
MIl"
U .. 2Ho
13.7:)6
13 .. 780
13 .. 799
U .. 814
U .ti26
j,J .. 5';'t"
13.845
13~a52
U .. 8S8
l.3 .. St.3
85 .. 70S
l:t6.B09
91 .. 438
'97 .. 926
'HI .. 391
-54 .. 7t117
-~4
.. 94b
-55~305
-S5 .. 481
-55 .. 670
-55 .. 856.
-StII .. 0It3
-!J6~132
1.3 .. 930
13.940
100 .. 139
LOO .. 54j
81.. 221
81 .. b01
81 .. 965
39.844
41.. 23&
42:.628
022
3aOO
13~9'2
.:)100
3800
3900
4000
l..;j .. 965
13 .. 980
l.J.996
14 .. 0U
100 ... 936

101 ...318
101 .. 691
102 .. 054
102 .. 409
88 .. 320
S'; .. 66&
89",004
59 .. JJ4
89.656
45.410
,.6 .. 812
48.209
49.&Oa
51 .. 009
4100
4200
4100
4400
4500
14 .. 036
11>.. 056
14 .. 083
14 .. 1.09
14.. 136
.1.02 .. 75S
103 .. 0CiI3
101 .. 42ft.
1.03.749
104 .. 066
89 .. 97.2
52.411
B .. iHb
55.223
56.6.3Z
5L0.45
-150*566
-150 .. 681
4600
-HOQ
4800
4900
5000
J.io.169
9l.."51
'91... 129
92 .. 002
l4 .. 1U
lQ4 .. ,j77
104 .. &82.
104 .. 981
105 .. 2.15
105 .. 564
5100
5200
):tOO
5"'00
5500
14.. 354
105~
5600
5100
5800
14;. .. 583
H ... 634
14.. 685
5900
14 .. 136
14~ 791
6000
13 .. 91"
13 .. 9.L
14 .. 202
11> ... 2:31

11> .. 274
14 .. 39t>
1Ih44J.
.1.4 .. 481
14 .. 534
848
106 .. 121
106 .... 02
106 .. 612
106 .. 9]8
.1.07 .. 201
107 .. 459
107 .. 714
107 .. 966
L08 .. 214
Dec.
4" ..
-51~ilJ
-149~998
-150 .. 109
-150 .. 221
-150~j35
-150 .. 450
-45 .. 860
-~'h493
6~i&1.6
[5.5517 x. 10- 114 ] g3 emS
IA1SIC
c:...
:I>
Heat of formation
l, 2.,!).
The adopted t.Hf'haCSiC12,g) :: -liO.3 kcal/mol is the mean vo!:Ilue derived from four studies (~.
(l).
auxiliary JANAr da'ta
.to.1i- kcal/mol and values: of ~Sro (second law) which are in reasonable agreement with t:he JAMAr functions.
TtJO
equilibrium studies used flow techniques. one used mass spectrometry while the four'th used a static technique.
MU' 296 v.I!!lue corresponds to ..1H"'(j :: 201;.2 kcal/mol and an average bond energy of 10/,1 kcal/mol.
, kcal/mol
IIHr
298
2nd lliw
drift
t.Hf Z98
gibbs/mol
kcal/mol
BO.56
77.93
Equation
1223-1573
80.B3
78.06
-2.0
-1<0,2
-53 .. 724
-53 .. 6.1.3
-53 .. 496
-53.314
-53 .. 2't9
3 .. 787
j .. 662
Chechcntsev
75.96
-3h6
-ld.2
00
-26.t3
-50 .. 856
-48 .. 1.00
-45 .. H3
-"''''e58l
-39 .. 817
3.081
2 .. 8 .. 1
2 .. 608
2 .. 386
2 .. .1.15
6b .. S69
-9 .. 234
93~04!)
be.026
69 .. .r,.ca
70.914
12.365
-151..646-151 .. 739
-lH .. e21
-3 .. 648
-0 .. 852
1 .. 946
0 .. 396
0.2.11
O.. lSO
0 .. 03....
-0 .. 017
4 .. 141
7 .. 5,.1
.1.0 .. 352
13 .. 1~9
15 .. 955
-0.185
-0 .. 289
-0.. 390
-0.487
-0.. 581
-b~441
:xl
i:
o(")
tures.
In contrast, the static study of Ishino (~) gave Kp values whj.cn differ by a factor of five from the adopted ones.
These delia yield I:! consistent entropy bu't lIHr o (third la.w) is lower by 5 kcal/rnol.
flow
92 .. 791
J:
This L'.Itter value co:npdres
Teichmann
9z .. s:n
-I
The ~dClpted
3 .. 92.1
(~)
(~)
(~)
Antipin
'Z)
farber
(!)
flow
flow
Ishino et 0.1. (.)

Schafer
static
27
st:atic
tqu.J.t:ion
ma.ss spec
reaction A:
10
SHe) + SiCltoCg)
1473-1573
131. 76
1273-1673
113.99
1'148-1573
70.24
1400-1593
79,78
1593-1792
-31.62
2SiC1 (g}
2
3rd l.!lw
7~ .
-1.9
72.97
78.38
-30.95
reaction B;
J:
i:
o
:I>
-1l0.2
I"'"
_41.7
1.8!4
-42.7
-0.9
-40,0
0.l.a2.0
-40.9
SiCg) + SiCl (g)
m
I"'"
m
.....
jI)
2SiC1 (g)
2
to
Maass, Hauge, and Margrave (.) observed the infrared spec'tr'd of SiC1
l.91S
1.. 784
.."
of these!'
range!. K
3 .. ",.U
3 .. 32'5
:I>
The lIlIfZ98 values are calculated from the third law <.'Il!r~98 values using
Four sets of data (~, l. 2., ~) yield average values of lIHf o (from third law) which agree within
1273-14"3
3 .. 5",3
:z
JANAr analyses
o~ all the equilibrium data are sumJ!i3rized below.
No. of pts.
1 .. 101
0 .. 9~.s
0 ... 802
0 .. 661
O.'.)Zob
Dec. 31, 1976; Dec. 31, 1977
Equation
-23 .. 174
-20 .. )89
-.1.7 .. 607
-l4 .. IUo
-1..2 .. 1)31
94 .. 018
13..821
-152..067
94 .. 252
15.28otl
-15': .. 138
94 .. 482
76 .. 748
-152 .. 20"
94 .. 108
18..219
-152 .. 266IFh 'il.J 1
79 .. 695
-15Z .. 3H
:n. 1960; Dec. 31, 1969; Dec .U, 1970;
:;
3"
flow
-151 .. 132
-151 .. 2.41
-151.348
-151 .. 451
-151 .. 551
-15l..912
-151 .. 99"
:!:
Method
59.. 460
60.87'9
6" .. ::'00
63 .. 12&
bSD 1.5'5
9.:1*l95
93.. 540
93 .. 181
(1
= [2.03J A
Schafer et al (.?)
1.60l
1.427
1 .. 200
92.270
Si-Cl
Source
-150 .. 910
-15101022
-150~795
C 2v
Cl-Si-Cl" 105 0
4 .. 06",
-.:17 .. 053
-34 .. 280
-31. .. 511
-2a .. 733
-25.953
90 .. 280
90 .. 582
90.878
91.107
Bond Angle:
U .. OOO
Vibrational Frequencies 4nd Degeneracies
'i
~i~
2 S
0.02.3
1..283
2.590
1400
-l.991
-2 .. 163
-1 .. 150
0..000
12 .. 264
1100
1200
1300
':r
77.2"0
68.302
67 .. Zl-ft
Ir'-tr'_
.00
.00
'00
1000
"!'II
-(G"-W'_)rr
0.000 INFINITe
55.609
62.550
6J .. 214
900
':r
'C
0.000
9 .. 111
11.065
SO
12~24S
,.8
Cpu
-1
State
- - - -...v.... - - - -
O.S ked/mol C l
:t a. a kcallmol
dHfhe .15 :; -40.;3
----pbIMI.... - - - _
t.
= 98.9915
observed and assigned all three fundamental frequencies.

splitting.
The bond angle
in argon, neon, and nitrogen matrices.
WClS
CO
They
I\.)
calculated to be .1,0513 from the isotopic
en
c:
-g
The bond length is I:lssumed. to be the same as in SiH Cl (!). The earlier work of Milligan and Jacox '!.Q,) is
2 I
The principal moments of iner-.:,ia are IA :: 5.101 x 10- 39 , Ie:: 30.54 x 10- 39 , and IC ::
sistcnt with these results.

3S.6!J x 10- 39 g cm 2 .
-g
The ground state is assumed to be 11\.1 as suggested by Huckel-molecu1ar-orbita1 calcul<ition ( g ) .

Single'!: excited states
l
aT'e included near 2S00G and 30000 cm- , but the values are placed in brackets 'to emphasize the uncert.aint.y in 'the
analysis. Also tent:/:!'tively adopted is the suggestion by Hastie et a1. (.!l) that the continuous spectrum near 23000 cm- 1 is clue
<g. g)
to a tri.plet excited st'ate.
m
m
i:
:z
-I
References
::..
I"'"
JANAF Thermoche.mica.l Tables:
2.
SiCllj(g), 12-31-70; SiH C1 {g). 12-31-76; SiCg), 3-31-67; Cl(g) , 6-30-71,

2 2
E. Schafer. H. Bruderreck and B. Horcher, Z. Anorg. Allg. Chern. i?X, 122 (1967) .
3.
R. Teichmann and 1:. Wolf, Z. Anorg. Allg. Chem.
4.
V. N. Chechentsev. L. A. Firsanova .!!Ind 0. K. Fedorchuk, Izv. Vyssh. Ucheb. Zaved, Tsvet. Met.
Serg~ey.
~,
14S {l966L
Russ. J. Appl. Chern.
(English tranS.)
ll,
5.
P. f. Antipin and V. V.
6.
T. Ishino, A. Mltsumoto and S. Yamagishl. Kogyo Kagaku Zasshi !. 262 (1965).
7.
H. SchafeT' and J. NickI, Z. Anorg. A1Jg. Chern. ~, 250 (1953) .
S.
M. farber and R. D. Srivastava, J. Chern. Soc., Yar.!lday Trans. T,?2 1672 (977) .
9.
G. Maass, R. H. Hauge, and J. L. M.ergrave, Z. Anorg. Allg. Chern. ~. 295 (1972).

D. E. Milligan and H. L
11.
K. K. Asundi, H. Karim and R. Samuel, Proc. Phys. Soc.
12.
C. W. Hastie and J. L. Margrave, J. Phys. Chern. 22.1105 (1969).
13.
J.
w.
Jacox, J. Chern. Phys.
~,
10.
(4),97 (965).
737 (l9SIl).
CL 2 S
1938 (1968).
~>
S81 (936).
Hilstie, R. H. H.!Iuge and J. L. Margrave, J. Mel. Spectrosc.
~,
152 (1969) .
......
U'I
.....
fn
J
~
J
-<
......
.....
:z
9
'"
....
'l'lUCHLOROSlLANE (SiHC1 )
3
TRICHLOROSILAME
(IDEAl
T,"K
6AS)
o~ooo
lOD
11.198
15.109
18 .. 03.
"0
300
400
'00
U .. 01B
1'9.994
21.236
600
100
22.0992:2.74Q
BOO
UoB"
0 .. 000
59 .. 332
68 .. 33S
74.'953
INFINiTe
8t'1l1'li106
76 .. 5Ut
7tt.9S3
7:5 .. 016:5
80 .. 5'\9
85.153
7... 953
15.688
900
1000
23 .. 625
.2'J.939
59.105
'2.562
9S.tlll
98.392
100.898
1100
1200
BOO
hOD
24.lCJS
246406
lO3 .. U2
105 .. .307
2 ..... SflO
.1.(11 .. 268
24 .. 726
l'S()O
2~~8~q
109 .. 095
!.le.,S05
2Af~953
16000
1700
lSOO
25 .. 119
lOOO
25 .. 186l5.241
noD
2100
22:00
2300
2400
2500
2600
2100
2800
llOO
3000
3100
32.00
noD
34,00
3500
3600
l5~O43
250294
2S.,Jl8
25 .. 318
25~ ...
2:5.4"4Z5 .. 4-11
25.,497
2S .. S19
25 .. 5<100
25 .. 5'15
25 .. 515,
25 .. 590
25 .. 60425 .. 611
25 .. 629
25 .. 6'110
17.133
76.807
80 .. 530
8" .. 2~O
H"-w..
-3.860
-2 .. 951
-1.6)6
0 .. 000
0 .. 033
1.'"
<It.OlD
-&111"
-U7 .. lB8
-117.97]
"118 .. 323
"'11.8.600
-US .. 60S
-UB.79]
-116 .. 900
Ground
L\~fO :: -117.39 .t 1 kc~l/mol C L

Ahf298.15 ::: _118.6 :!: 1 kcal/mol
LotK,
INFIJilIU
Z53.,130
iZ"' .. 06~
81 ....54
-Hl.DOI'
BO .. 9U
-108 .. 535
-10S .. '956
59 .. .101.
-UI.9~2
-103 .. 362
-100 .. 762
n .. U9
-lU .. 9"",
-lUll.90.
26 .. 811
-1l3 .. 3~9
-98 .. 165
-95 .. 567
-92 .. 979
23 .. 207
20.320
17.960
11.,8S2
-118., liS
-90 .. 395
88~405
20.2!Z
-118 .. 117
89.182
22.732
-Ha.6~7
91 .. 097
92035"-
.a .616
-U.8~580
-6-1 .. 811
-85 .. 245
-62. .. 678
-1.1,8 .. 51.8
-80 .. US
Bond Dist.mce.s:
Bond Angles;
"6~313
-118 .. 962
66.,964
~H~55a
15 .. 9'94-
811(2)
499(1)
600(2)
251,,{lJ
176(2)
Si-H::. 1.4555 A
Si-Cl
2.Q118 A
CI-Si-Cl = 110.600
H-Si-C1 '" 108.3?O
Product of the Momen~s of Inertia:
31 .. 6+9
14 .. 331
12 .. '07
.1..1. .. 613
2261{l)
b. Hf i98 is calculat~d from that of SiC1t{(g) <]) using the difference M6Hf O
studies.
Selected data
a.uxiliary data
(1'
(1)
except foI' l:t.Hf'29S(SiCl q .g). Since this is now 1.7 keal/mol more
Ou!' adopt:ed valut"! is 1.8 kcal/mol more rleg.,.tivc thdrl that estimated by linear
"2 .. 738
45.270
"'7 .. 806
50 .. 34'S
52 .. 888
-130 .. 0]J
-129",949
1l4 .. 670
55~<\34
12.5 .. 632
116 .. 559
121 .. 455
128.321
103 .. 349
104 .. 156
100\ .. <)1;0
105 .. 101
106 .. 441
S1 .. 982
60 .. 0533
63 .. 086
&5.641
-1Z9 .. 6U
-12' .. 546
-129 .. 478
-129 .. 1tJ.:J
-129 .. 35".
-45 .. 690
-+2 .. 465
-3'9 .. 238
-36 .. 011
3 .. 437
1 .. 063
2 .. 114-
-32~eOI
2 .. 390
possibi1i"ty thdt the "tWQ hyt1rolyses did not: proceed to equivalent degrees.
Sill/. (c) also have d. negative bias compared to our adopted value::> (~).
129 .. 160
129 .. 972
130.1509
U1 .. 524
132.261
101 .. 160
101 .. 860
108 .. 5<ft2
109 .. 207
109 .. 855
68.1.'98
10.756
13 .. .316
15.877
78 .. ,,39
-}Z'J .. 300
-129 .. 252
-19 .. 209
-2'9.584
-26 .. 36&
-23 .. 1'50
-U .. '9J6
2.0$6
1.801
Heat Cdpaci ty and. EntI"'Opy
-129 .. 11:0
-129 .. U9
132 .. ' "
110 ..... 88
Ul .. I06
Ul..709
112 .. 299
81.003
-221.072
83.567
86 .. 133
83 .. 699
91 s .266
-220 .. 952
-220.8)6
zs ~650
13],~6~1
3800
3900
4000
25 .. 659
25 .. 668
25.616
13'\ .. 376
135 .. 042135. 692
U6 .. )26
136s945
131 .. 550
lt2~a7b
113~440
... ZOO
Z5 .. 683
25.690
4300
25 .. 696
-\-'\>00
2,.702.
l5 .. 10a
U8 .. ht
IH~063
4500
ue.71a
115 .. 582
4600
UOO
4800
4'900
25 .. 111
139.(83
139 .. .837
116~O91
,25 .. 7U
25 .. 123
25 .. 721
5<>00
25 .. 132
HO .. l78
&40 .. 908
1"L..428
5100
52.00
5)00
S400
5500
25 .. 735
25 .. 1)9
25 .. 143
25 .. Hb
25 .. 749
141 .. Q.38
14Z .. ~38
142 .. 928
H3 .. "'09
111;1 .. 882
5.00
5100
'5800
'5900
6000
25 .. 152
2:5 .. 155
ZS.7'51
25 .. 760
25.762
14.... 1'"
144 .. 801
145 .. 2"9
1.45.690
1"",,,123
lU .. 99.l
114 .. 513
116.591
111 .. 081
11.1 .. 562
116 .. 973
119.546
122.110
12" .. 694
1.27 .. 268
129.84)
120 .. 699
132.."18
134 .. 993
131 .. 569
Ul~lll
122. .. 336
1.2 .. 031
-0 .. 657
lOb .. 6$4
.109.255
LU .. D)4
UO .. 145
142 .. 72l
1.0<\5>
0.633
-.22.0 .. $<'41
-22.0 .. 339
1..11 .. 827
.1. .. 511
i.Zei
6~2U
-220 .. 5~5
-220 .. 410
114.400
"'11.256
-5 .. 429
) .. 80\1
721
-2l0~
98.912
.1.01 5"2
10lt.112
5
-16 .. 728
4.217
0.31.4.
-0 .. 023
-0.3"6
93 .. 634
'6 .. ~D.3
118 .... 97
Ll8 .. 953
119,.401
119 .. 8 ... 1
120 .. 274
12.1 .. 530
121..936-
-129 .. 691
0,.392
nega."tive, we change dHf Oo (Slt:lC1 3 J accordingly.

interpolation between SiClq'g) and SiH (g) Q).
4
We dismiss two calorimetric values due to probable bi~s.
These include lIHf"(t) ::: -112 kcal/mol from oxygcn-oom.b
calorimetry (3) a.ncl c.Hf>:l(g) '" -1l7.4:!:l.7 kcal/rnol from solution calorimetry (ll) in dilute aqueous NaOH.
<1, 5) cha.nge-these values to AHfO(g) : -115
b::sed on Wolf
(~).
The combustion result: is
cn and
s~spect
-l1q (14) kcal/moL
beCal.ls; the chemical reaction wal< d-;terTllined only qualitatively and
includecl corrosion rea.ctions of the bomb
(1).
In our approximate revision of the solution result, we eliminate NIi SiO (c} by
J
2
taking the difieI'ence between the ovel'all reactions (~) for SiC11j(i.) ~nd SiHC1 (g). This yilE<lds the: difference
3
"; llHfO(SiHC13.~O-lIHfO(SiCll;,g) " 34.5 compared to 39.8 kC,!I.1lmol (~).
The solution resul-r is Sl,.Is.Dect due to the
lI(hHfO)
The l'Il.olecular str.lcture is based on rnicl.'owave data of Mitzlo)ff
Solu"tion results (~) for SiCll..l' SiBI\{O and
al. (..l for "twelve isotop:ic forms of SiHC1
Vibrational frequencies are thQs~ selected by Shimanouchi (7) from gas-phar,e infl'<J.red spectra f Buerger and Ruoff (~).
Assignments a:re ba.sed on band contours and isotopic splittings
a~d
are consistent with recent liquid_phase Raman spectre.
We neglect e'Xcit:ed s"tates and assume the e1ec"tt'onic ground 5t"atc 1:0 be d single1:.
-1 .. 995
1.
-220 .. 0'90
46,.888
-220 .. 01'
-219 .. 9on
-l.l.9 .. 811
-21.9 .. 802
502 .. 693
-.2 .. 226
-2 .. 450
2.
L. P. Hunt aod E. Sirtl. J. Electrochem. Soc.
3.
H. Reuther, Chern. Tech.
4.
E. Wolf. Z. Anol'g. Allgem. Chela.. 313, 222 (961); 319. Hi6 0B62}; Z. Chern.
-219 .. 134
1' .. 891
81.688
81 .... 81
-).252
5.
D. D. W"agmtln et a1.. U.S. Nat!. Bur. St:d. Tcch. Note 270-3, 1968.
9]"272
-3.715
-3 a n l
-21"9 .. 6070
-219 .. 607
-21'9 .. 547
-21'9 .. 489
70 .. 087
99 .. 066
-3 .. 433
-3 .. 1.;07
-219.,431
104 .. 8156
-4 .. 092
-219 .. 371
-249,..324
-21..'9.214
-219 .. 22.'5
110 .. M5
116 .. 41'
-".2,,2
-4 .. .388
-4.527
-4 .. '63
122.221
125 .. 010
(i),
We expect: that contributions from
exci"ted states should bf; unimportant") as discussed on 'the tdbles for SiH Cl.;, SiH Cl dnd SiH 8r (~).
2
3
3
-220 .. 253
-220 .. 171
-2.663
-2 .. 868
-3.064
References
CJ.'-!SHg) 12-31-70; C1 H Si(gJ, CIH Si(g), BrH)SiCg), Br Si(t) 12_31~16; I 4 $Hc}. HI..:SiCgJ
Z 2
4
3
6-30-76; 02SHquar"tz) f.-30-67; CIH{g) 9_30_64; HNaO(c) 12-31-70; CINa{c) 9-30-54.
JANAF Ther!lloci1emica.l Tables:
(Berlin)
I.
ill,
1741 (l972).
11l.
919 (1974).
331 (1950).
6.
H. Mitzlaff. R. Holm and H. Har"tl:lann. Z. Naturforsch.
l.
An.
2,
283 (1967).
11.15 and 288 09(7); TheaI'. Chim. Acta
7.
T. Shimanouchi, J, Phys. Chern. Rd. Data
6.
H .!merge}' and A. Ruoff, Spec"trochim. Acta AZ6, 11<49 (1970).
9.
V. S. Dernova et al.. Dokl. Akad. N.,.uk SSSR
g.
330 (1969).
205 (1972).
ill.
::z::
~
m
,.~
r
and SlDC1 .
3
3
Structural pa.rameters are substitutional (r ) value:s.
They <ire in !'edsonab1e agreement with previolls data (~.> de'termined by
s
various methods. The principal !!loments of inertia. are IA '" IB :: 311.325 x 10- 39 ~nd Ie = 611.415 )[ 10- 39 gem].
c."t
-0 .. 951
-1 .. 231
-1."98
-.1.152
64~29S
Revised auxilia:r-y data
wagm:n et al. (5) adopted -122.6 kcalimol, presuIil8bly
17e842
2.3 .. 654
29 .. "'4
35 .. 276
Iti .. 082
55 .. 490
Equi1ibrld ,...ere reduced to lI.Hfi9B 1,.Ising
<.U.
98 .. 896
99 .. 848
100 .. 161
lOl ~656
102 .. 516,
6 .. 439
5 .. 824
5.263
..... 749
= 39.S kcal/mol "taken from the analysis of
which ere silllilar to JANAF values
119 .. 247
llO .. 4Z5
121.5-52
lUob.33
lZ3.671
-61 .. 873
-58 .. 630
-55 .. 339
-52 .. 1'51
-48.921
were either c;:lose to or extrapolated to infinite residence time.
-77 .. 551
-68 .. 373
'""65 .. 120
The authors derived M1q9a(SiHC1 ,g) = -116.9~O.7 kcal/mol from six pl:'evious1y reported equilibrium
3
These were a.t tell\Peri1tures {773-1200 K) and compositions where the dominant cQuilibriu.'<l was SiHC1 +HC1 : :. SiCll.l"H].
-74 .. 894
lQ .. 5949.628
8 .. 691
7.865
7 11 U6
Hunt: and Sirtl (3.).
-130 .... 09
-1301 .. )15-130 .. 2:21
-71.632
0"
Hes't of formation
-lU .. ~6~
-1l9 .. 716
I AI aIc = 7.5 892S x 10 -113 g3 em 6
30.166
1.2 .. 666
35 .. 1150
:n .. 690
",O.Zll
-12' .. 861
HS
3
-1
9"0712
95.820
96 .. 884
97.909
-130 .. 110
135.4529
Quan"tum Weight::: [1]
-1
-117.388
-US.eZl
-113 .. 53"
-111.122
es-..'U'.
25.1~"
Stat~
:0
Vibra.tional freguencies 4nd Degeneracies
acro
6.119
8 .. 1,,22
10.72l
13.066
15.4>4'
83.815
GfW
112 .. 412
1.1.3 .. 928
11.5 .361
116 .. 721
HS.Dl'S
nao
4100
CL3HSI
6FW=135,~529
----glblM/mol---_
CpO
-(CO-Ho. .)rr
S"
0
>00
(SIHCL3)
(IDEAL GAS)
Point Group C
3v
She.15 : : 71<.95 ! 0.1 gibbs/mol
11.>1 (1975).
Dac. 31. 1960; Dec. 31, 1976
CL3HSI
SILICON TRICHLORIDE (SiCl )

3
TRICHLORIDE
SiliCON
( IDE.
GAS)
(SICL3l
0
laO
Z.O
Z
..
'.0
00.
0 .. 000
605661\69 .. 664
76 ... 023
16.933
18 .. 015
SI.~
O~DOO
18~6U
76 .. 127
163
85 .. 253
INFINITf
1IIiI .. 556
17 .. 5ll
16 .. 023
-'n~299
-93 .. 289
-90 .. 111
-8'. '3 1
-89 .. 096
&b .. 110
.'hl)S
38 .. 943
19 .. 51.6
81 .. 040
-93 .. 280
-93 .. 273
-93 .. 214
-93 .. 281
-93 .. 296
-68 .. 259
-61 .. 422
-66 .. 589
-SS .. ISO
-8 .... 915
32.148
21 .. 294
-84m015
-8 3~ 2)"
-82m389
-lilm540
-80 .. 681
Uh104
lS .. l'S9
-18~859
10 .. 904
10.138
-77 .. 282
9.3183
UOD
L200
tc,;~S88
86 .. 599
15.181
noo
19.633
19 ~668
10Q .. <WO
LOl .. 1Ot
8Te821
88.981
1400
19~69'5
1500
19~
U .. 142
L9.107
21.07b
23 .. G46
-91 .. 321
-93 m355
-93 .. 398
-9] .. 450
-93 .. 514
1600
19~131b
19.752
19.764
1900
2000
-93 .. 588
-105 .. 665
-lOS .. 106
-105 ... 141
-105e191
-19 .. 829
1100
1800
25 .. 0[9
26 .. 99]
28.. 9&9
30 .. 946
32.924
-1Scl00
111
8 .. 107
8 .. 099
2100
2200
2300
2400
2500
3" .. 903
36.583
la.863
40,8,"
42.825
-105 .. 1335
-105 .. 882
-105 .. 930
-10Se981
-106 .. 036
-7.2~SH
7 .. 54'
7.048
6 .. 590
6 .. 111
50 .. 785
2600
2100
28CO
4"~
-106 e 091
-106 .. 151
-U .. 517
-106 .. 215
-61 .. 311
-59 .. 111
3800
)'900
",000
"UO
"200
4300
4400
lOl .1U
lCS .. 96S
110 .. 0'91
111 .. 166
92 .. 134
93~ 089
J.9.785
112 .. 181
95c716
19.793
19.800
19 .. 806
19.811
19.816
113 .. 146
114.067
114 .. 947
115~ 790
96~525
19.1l20
19 ~ 820\
19.1;;27
19.830
19.8]3
11'~
118
1'9~n5
19 .. 835
19.838
19.840
19 .. 842
19.843
116~599
376
118~12!!i
118 .. 846
119~ 541
12a~214
'.colO)
9.~818
97~302
98~050
1i13c 11Z
99c469
100cH3
lOOe 7C)$
101.."21
102e040
102$634
12G~86.
103.212
121e494
103 .. 713
122.104
104.320
104 .. 852
105 .. 370
122 ~6'91
1ZJe272
-106~50T
-58 .. 174
-56 .. 561
-!&4 .. 956
-5h343
13~851
12 .. 729
11 .. 756
5.428
5 .. 098
4 .. 791
4 .. 505
4 .. 238
3.'988
3 .. 753
3 .. 533
-106 .. 591
-106 .. 611
-106 .. 769
-51 .. 126
-50 .. 114
3.325
3 .. 129
123~831
lOS~875
10e.$367
106 .. 848
107e318
101 .. 771
64 .. 642
66 .. 626
68 .. 611
70.'596
72~ '581
-198 .. 825
-198 .. 826
-46 .. 233
-41 .. 194
2.807
2 .. 480
-198~829
-31 .. 158
-33 .. 518
2~l7Z
19.851
19 .. 852
lZ'b e 412
12e. .. S91
19~853
121.35t1
19.5~
127~SI'"
1085225
108 .. 664
109$093
IM .. 514
109.925
74.'566
76 .. 531
78.536
80.521
82.501
-198 .. 866
-198 .. 885
-198 .. 905
-198 .. 930
-198 .. 9:56
84."92
86.478
88 .. "6"
90 .. 449
92 .. 1,35
-198 .. 982
-1995012
-199 .. 042
-199 .. 074
01\-500
1'9.1355
l28.260
4600
128.6'i17
l29 .. 12129 .. 542
129 .. 951
110 .. 329
4800
4900
5000
19 .. ij55
19 .. 65619.857
19 .. 857
1"i .. 658
130~352
11l~8b5
saoo
1 9 .. b.sS
III
5200
'51(10
5"1>CC
5500
19.859
19 .. 860
19.660
1304' lito
131 .. 131
131.509
131 .. 381
132e24S
<
!?-
5600
'57CO
5800
5900
bOCO
.......Z
-106 ..-<\26
-b6~113
-62 .. 91:11
1~.8S9
110 .. 724HI. liZ

111 .. 44'12
112~Z32
112~5q1
112 .. 9o<\S
113 .. 2t2
113&633
19 .. 661
1'9.861
19 .. 861
19 .. 862
133.300
133e639
11] .. 969
11>\ .. 299
114 .. 623
114.9'.13
19 .. 862
133 .. 913
llS .. Z57
132 .. 603
132 .. 954-
94."21
96 .. 1t07
<;8 .. 393
100 .. 319
102 .. 365
IM .. 351
106 .. 337
108 .. 323
110.309
lL2 .. 295
-198 .. 838
-198 .. 851
-lq9~lQ5
-2'1 .. 273
-2'5 .. 04)
"'20 .. 805
-16 .. 564
-1..1 .. 319
-6 .. 078
-3 .. 8360 .. 409
4 .. 648
8 .. 897
13 .. 136
-199 .. 1H
11 .. 388
-199 .. 170
21.634
2S .. 811
-199 ... 20"1>

-199 .. 238
-199 .. 273
-1c)9~301
-14'19 .. 3'.13
-199 .. 379
-199 .. OUS
-199 ... 52
30 .. 123
H .. 312
38 .. 620
42 .. 861
U .. 122
51.365
55 .. 619
Point Group:
lea78
1 .. 600
1 .. :U5
1 .. 083
0 .. 842
0 .. 612
0 .. 392
0 .. l8Z
-0 .. 01,9
-0 .. 212
-0 .. 397
-0 .. 511t
-0 .. 745
-0 .. 909
-1 .. 067
-1 .. 219
-1 .. 366
-lG5Q1
-1 .. 644
-1 .. 7'1ft
-1 .. 903
-2 .. 026
[2 0118J A
Bond Angle:
110. go
Cl-Si-Cl
c:..
a = 3
Bond Distance:
Product of the Momert"ts of Inertia:
20 .. 823
18 .. 558
124.375
lZot .. '904
125.41<;
125.922
CO)
54.121
56 .. 105
58.689
60.673
61 .. 651
-106 .. 282
-106 .. 353
-70~'%8
-69 .. 351
-61 .. 165
582(2)
[176](2)
23 .. 655
19.845
19.84619 .. 848
19 .. 849
19.850
!I'
HaO
807
46.18'9
"I8 .. 17Z
50.155
52 .. 138
-7.~
[254](1)
66 .. 552
1 .. 78.
91 .. U3
470(1)
lOO~1l2
3 .. 618
90~OBo\
2Q2~024
l.1.225
3600
::II
INFINITE
85 .. 3U
35(lO
:'"
-93 .. 300
-93 .. 033
-92 .. 439
-91 .. 616
-90 .. 793
83 .. 953
3100
III
-;H~300
96 .. 536
3300
3400
13
0 .. 031
-'\13 .. 237
-93 .. 288
'H .. 623
94 .. 1'H
'96 .. 482
HOO
III
-1 .. 510
0.000
76 .. 023
76 .. TOl
10'5$136
l06~ 4<;18
AHfO = -93.0 .1 I.j. ked/llol C l 3 S I

t.Hfiss.15 '" -93.3 .t .. kcal/mol
-1
19~1t'53
L03~b79
kcallmol
"""KG
18 .. 016
82 .. ,!;27
it
= 131j..41,j1.!S
&Cr
19 .. 530
3200
":;
-3.193
-2.889
MIr
-93 .. 033
88 .. 681
j:
kcaII....
H"-H"..
'0.
lOCO
2900
'<
'''' .. 861
16.'906
11.233
-(G"-H"...)rr
5.499
7 .. 408
9 .. 336
11.216
3000
":;
S"
18s969
19 .. 195
19 .. 341
~
'11
Cp"
= 295. S
GFW
8 298 .
~ [76.02 :t 1.0] giobs/mol
15
Ground State QuantullI Weight'" [2]
GFW-13Q,Q445
~---&lbbll""'----
T, I<
AHa~
CL 3 S I
(lm:,AL GAS)
IAISIC
:I>
Z
:I>
(73.64139 >:: 1O- 114 J g3 emS
"TI
Heat of Formation
The adopted value for tha he<!lt of formation of SiC1 3 (g) is based on the mass spectromett"ic study of the silicon sub-
chlorides by farber and Srivastava (~).
Our second and third law analysis of ten data points (1593-1792 K) for the equili-
brium SiCI 4 {g) + SiCl (g) = 2SiC1 3 (g) yield lIHr

(second law) = 6.IH1.1 kcal/mol and t.Hr
(third law) = 12.0.!0.5 ked/mol
298
2
298
with a drift of 3. 3!O. 6 gibbs/mol. Using the third law heat of reaction and auxiliary data (~). we calculate and adopt t.Hf
-i
:::I:
m
::D
s:::
298
(SiC1 3 ,&) ~ -93.3.12 kca.1/l!lol. This leads to !lRa.3 ~ 285.5::2 kcal/ll10l or an average bond energy of 95.2 kcal/mo1; a value which
is within 0.5 kcal/mol of the "verage bond energy in SiCl,," (g).
o(')
Many le5s definitive studies leading to the heat of formation of SiC1 {g) .;;re reported in the literature. These studies
3
These WOI'ks include the relative reaction rates of
yield values which are 5-10 kcal/mol less negative than our adopted value.
SiC1 3 by Kerr e"t a1. (~.>. decompDsition studies of SiC1 4 by adiabatic compression by Vurzel et a1. (~). intrpretation of
electron impact studies on several molecules by Steele et 31. (~), examination of infrared emission of a reaction involving
SiC1 3 (g) by Cadman et .. 1. (~), silane kinetic studies by Walsh and Well~
Pabst et al.
<2.),
and negative ion studies by Wang e't ",1.
'l.Q} and
ell'.
Jacox and Milligan (.!!) studied the for.nation of SiC1 3 by photolysis of HSiC1 trapped in matrices of argon, nitr'ogen
3
The two stretching funda.mentals were assigned from the infrared spectra.
Isotopic splitt:ings were found to he
and CO.
consistent with an angle of 72.15 0 between the threefold axis .... nd each of the Si-Cl bends.
which is similar to tha"t: of HSiC1 3 .
This yields
I!I
hond angle of 110.90
Non-planarity of 5iC1 3 is consistent with the electron-spin-rt,sonance studies of Roncin
We adopt the results of Jacox (.) and estimate the bond length and two bending vibrations by analogy with HSiCI (3.'.
3
The ground state quantum. weight is taken as two, but excited electronic levels are neglected. Jacox (~) ObSt1:r-ved uns"truct:ured
absoI'"ptions corresponding; 'to excitation energies of 30000-31,j500 Cl!I- 1 and 41000-46000 em-I. Princip<:ll moments of inertia are
39
39
IA = IB = 33.75 x 10and IC ::: 64.65 x 10g cm 2
1.
M. Farber and R. D. SI'ivdstava I Spaces Sciences. Inc . personal communication. Oct.
2.
4,
JANA1" Thermochemical Tables: SiC1 4 (g), 12-31-70; SiC1 (g), 9-30-71; SiHCI (g), 12-31-76.
2
3
J. A. Kerr. B. J. A. Smith, A. r. Trotman-Dickenson, and J. C. YOUT1g.. J. Chern. Soc. Al96a, 510 (1968).
f. B. Vurzel. L. S. Polak, and V. A. Shchipachev. Kinet. j(a.tal. 1.. 1068 US66).
5.
w.
6.
P. Cadman. G. M. Tilsley, and A. F. Trotman-Dickenson, J. Chern. Soc. faraday J .!' 914 (1973).
C. Steele, L. D. Nichols, and
r. G. A. Stone, J. Amer. Chem. Soc.
7.
R. Wl!llsh and J. M. Wells. S. Chern. Soc. FOIraday 121..1212 (l916}.
8.
H. E. J<l.COX and D. E, Milligan. J. Chem. Phys,
9.
J. Roncin, Mol. Crys't.
~,
~.
~, 441.11
m
I"'"
In
....
CD
CII:I
1'1)
en
c::
"U
"U
References
J.
s:::
o
:I>
I"'"
(~)
:::I:
4. 1976.
I"'"
s:::
m
:z
(1962).
-i
3130 (1959).
117 (1967).
10.
J. Lins~Fai Wang, J. L. MlIrgr8ve, and J.
11.
R. E. Pa.bst. D. Perry, J. L. Margrave, and J. L. Franklin, Proc, of the 23rd Annual Conference on K.sss SpectI'oscoPY,
1975, P 153.
L. Franklin. J. Chern. Phys.
~.
1357 (l974).
Dec. 31, 1969; Dec. 31, 1977
CL 3 S I
...
J4
....
II)
GIl
.....
II)
782
CHASEETAL
~
.
rl
""
it;
;:;
...
~
~ ~ :;:'"
E'~
... ~
~
,."'"'
..
~
"
I::
"~
~
~
...
"
0
" . 2 "".
::r
0
"
rl
r<
!l
'"
,:
0 .. 0
gggg ggg
0000
ddod ':':cI
0000
......
~~~~~ ~~~~~
00000
000
0-
00000
I~
""
'"
""
,.
....
"'
W
Go
'"
0000
131000
~~~~
~
f~
:~2
c:~"':
""fI'I'''H,
.""'
...
a::.,
!::.,..
..... ...
0 . . . . "'"
~":"!":
~la
a:-:~
:i!~
.
......
....
",",0
gO ..
~NN
~"
"'~
.Or<
uo"
000
~
00000
00000
00000
00000
00000
00000
001000
~~~~~
~~~~~
00000
ggggg
00000
00000
00000
....""
00000
00000
0"
000100
,~=~:J
ggggg
OOOC:J
...... ....
"" .. ....
. .. .:i!ll'" ..,..PI.
"'" ..
~~
~
"'!~~
I'tf""" . . . .
o.
.....
0 ........
"'11'1
":~""!w:c:
"'"'2
00000,
10100000
~c:~~,
100000
~,
goooo
.,~~~
~c:~~~
~~~~~
~~~~~
ggggg
~~~~~
00000
OOOGIO
00000
00000
00000
OOOO
00000
00000
00000
00000
00000
00000
=s~~:
~~~~~
.....1911\
Of"""'........ ."'.19,..
'""""HiI'''.'''
~:;g::.1~
~~';c:~
c:c:c:c:e:
.~~~~
00,000
00000
00000
00000
000100
c:c:c:c:~
5
"" . . . . . 11'\
III'II"INO","
011"," .... _
...
.."'
..... .......
".
........
...... W' ....
-:~~-:'":
=!!=~
o;-=~~~
~;:::=~~
"''''''.000
'<9i1't1o"".QIo
CI"'\II'IO~
,,:~r-:,,;-:
~~iii
000130
~~~~~
~~~~~
,",0000
,",oaQlot
~~:~~
00000
00000'
ooodd ~~~~~
:;a~~;
UOOOU
~c:c:~~
ggggg
OOOOC: 00000
~~~~~
..........
"" ...
... "',...,..
If\lt\lt\ilH'\
~~":':-:
00000
001000
~~:~i
"'-1'11""""
'''I''III''11NN
~::;!Sst
~~~~~
~~:!:
81\"".00
........ -000
,~~~~
~~j~~
.: '.1,J';
... a-."" l~~~~
:::~
:~~~~
,..M_",.
""O"'O"'e'l"1o
CII<OA",,1fI
gUQQO
UOOOo
"'!u:~~~
":~1C:~
:!:!::~
~~:::
~~~ ~~~~~
...
0.""""
g:t~:
~ OM""""
,.:
::=g=
~".:--:-:"';
00
=:1;:;:
ooooa
,,,, 0 0 0 0 0 0
1001000
~~~~~
~~~ ,~ ~~~~~
0'0000
00000
"",.00
0"",,"",,,
..
C:~~
~:;~g
t 0."".
I
00"
"0"
~, "'!~w:~
,,,
'"
......
0000
00000
00000
ggggg
00000
ggg UUg
tl., ggB:
dJdo ~dJ JJodC:
ggggg
OOOQO
docfoo
~~~!~
.... ,.. . . . . .0
w."",,,, ...
,..
,o:"!":~
" . " , . . . . CI
,II'H't W",...
"!~-:":~
:S~~~g
=::::: !lJ
.,.."'
... '"
"!':"!-:~
.0
o",""',,"iItI
INC,,-"'''''
.(11,.",01'\1
...... t'\Jf\lfO'I
~o:"!"!~
~~=~~
;:~:~
"'ON""'"
u.
~~;~~
~~~J~
:.:~~~
"'1I'\1I\1I"I1I"l
,.. .... I''l0l1'110'''

.0""''''1''11.0
".OCl"'.
....11\0"",..
~~~~:
I''l0l0I''00I''''0
......
N."'"
ct,",QOg
'"""'000
... 1'1"" ......
"''''''4J''0
I"'ifll'lAA.,.
jO'\tf\fI\f"IfC'I
fl\0'", ... "
"I rtH"t""fI'\
""1't'I,..elll(lo
l1li'\ " " ' .
==~g~
~j::~l ~~~~~ ~~~~~ ~~~~~
OVOOU
~~~-:~
W"I'I'INCHD
"'''''''fIIt",
I"\INNNN
vouoo
...... .., .
",Ot;lQO
::!~~~~
:;f
~:::=
~'"!-:":':
"' ......... l1li\
~~~~~ ~~~~~
2 =~::=!
... NN .....
.. ,. ,
...... ""'' ' ' ...
~~":~'";
:~S33
~~~~~
. . . . . 'IIN
"'P"I,.. ... ""

~";o;~~ ~~~~~
......
,.."".
G
YOOOi.:J
OPUO,""
I,lIOOOO
OQOOQ
"'NfI'\"'ii"I
.. ... moo a
. . . . . . . 11'1
~~~"!~
:::~~::::
.,..U'>1I"I"'1I"l
OOOOY
~~g~g
Iol'ql""'I1'\~
J. Phys. Chem. Ref. Dahl, Yol.11, No. 3,1982

COPPER (Cu)
T. "
~-----~~~-----Cp.
-(G"-W. .)}T
S"
8"'-11"_
-1 .. 1'97
-1 .. 031
-0 .. 556
0 .. 000
7 .. '27
4IIt'
5~842
1 ..926
lHFINITe
U .. 166
8 .. '50
7 .. 926
.CO
5 .. 841
6 .. 051
6 .. 193
1 .. 963
9 .. 616
11 .. 04'
1 .. 159
8 .. 603
0 .. 011
0 .. 607
1 .. 220
.CO
6 .. 328
12 .. 185
13 .. 169
1<\ .. 0]9
14 .. 820
lS .. !Bl
9 .. 10&
9 .. 619
10 .. 118
1 .. 81t6
Z .. oUI5
3 .. 136
10 .. 598
11 .. 05.
" ..... 17
0 .. 000
0.000
5 .. 171
5.. 887
000000
O.,QOO
...
0 .. 000
3 .. 826
S .. 40'
'0.
.0.
6 .. 1,52
6 .. 571
6 .. 703
6 .. 850
BOO
.00
1000
alflO
120CJ
-}}~~
1 .. 04'5
1 .. 293
---. w
~:t:l-
0 .. 000
2 .. 3'98
'5 .. 672
16 .. 195
16 .. 818
11 .. 44)\
11 .. "12
----:-}:-~A: ----U:l~l-- u
151010
8eJ06
18~586
11 .. 071
l6CC
l'il .. 164
1'.. 139
20 .. 3U
U .. 4~
l,oe
9 .. 224
9 .. HZ
LO .. 260
10 .. 178
2000
1l .. 2Q6
21 .. 4450
uco
1800
3 .. 800
20 .. 819
13 .. 788
14.,LH
14 .. 474f
14.,809
0 .. 000
0 .. 000
0 .. 000
0 .. 000
~G"
0.000
0 .. 000
0 .. 000
0 .. 000
LosKp
0 .. 000
0,5 kcallmol
0.. 000
0.000
0 .. 000
O.. OOQ
O.. OOQ
0 .. 000
O.. OOQ
0 .. 000
g:
0 .. 163
l .. t61
1.151
1 .. ]31
Zi8ro by definition.
The low temperature heat capacity and entropy of copper ha.ve been well established by the critical review of Furukawa
et. al. (.!.). Their recommended slDOOthed values are: adop1:ed wi1:h minor corrections for a change in the gram fO.M1.ula
0 .. 000
weight from 63.54 to 63.546 <.~) and fot" a change 'to the In1:ermrtional Pr4ctical Temperature Scale of 1968 (~).
These
corrections increase the entropy at 298.15 K from 7.923 to 7.926 gibbs/mol .sod the enthalpy difference, H
-H ' from 1.1962
298 O
to 1.1967 kcallmol. The values recommended by CODATA (!!) are those of Furukawa q).
from 300 I< to the mel1:ing point, the heat capacity selected by Hultgren et a1.
o~ooo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
~:tli- ----~ ~-:-~-~~ ------- g;} -----.::-:-:~~-l .. on

0.326
-O .. O'U
9.169
-~ ..959
0 .. s..9
-o .. on
12 .. 169
13 .. 213
j:
0 .. 000
0 .. 000
0 .. 000
-2 .. 7%
-4: .. S81
-l .. lU
-1 .. '99S
AHm. ::: a.HO :t 0,1 kcal/lIlOl
000000
8.. 212
10 .. 117
11 .. 111
kc.a.l/mol
0 .. 000
0 .. 000
0 .. 000
(I
0 .. 000
0 .. 000
0 .. 000
0 .. 000
Cu
0 Kcal/mol
AHf 29B 1S ::
Heat of Formation
0 .. 000
Q .. OOO
S298.15 ::: 7.926 .t 0.02 gibbs/mol

Tm ::: 1358.0 :t 0.2 K
AHs 299 15 :: 80.650
O~OOO
0 .. 000
GFW :: 63.5415
AHfo : :
cu
( Cu )
(CRYSTAL)
GFW-63.546
COPPER
(CRYSTAL)
-0 .. 09'
-0 .. 1.11
-0 .. U3
-0 .. 1450
(~) h4S
been .eldopted. with correction for

The measure-
grMl formula weight and 'temper.sture scale. and has been joined smoothly with the adoJlted low temperature defta.
ments of Chekhovskoi And Gerasina C), 4$ given by their equation (300-900
j(),
are in excellent agreement with the selection of
HuHgr'l!!n et al. (~). Also, while the data given by Brooks e't al, (:U (313-1193 K) were 1 to 2\ higher than Hultgren's se1ec::t~d
va.lues, the later measurements of Yeh and Br"Ooks (~.> on the same sample did not totally confirm the earlier results and
measureme.nts on a larger sample (370-870 K' are in good agreement with Hul'tgrel". et al. (~). The same evaluation used by
Hultgren et al. (~) is used by two other tabulations
(!.
!,Q.), although there are small differences in the tabulated values.
Righini et a1. (~J) reviewed the precise measurements of the freezing point of high-purity copper made since 1960. The
N. N. Ergardt ql) found
mean value of five investiga:tions is 1357. 99J:Q. 24 K (1968 International Practical Temperature Scale).
Cll)
measured 1357.98:tO.l K. We adopt 135S.0!O.2 K for the aelting point.

point. the 1966 International Practical Temperature Scale uses 1357.6 K (U).
As a second.al"Y fi;l!ed
The adopted value for llHm is based upon five 'measured values and an evalua1:ion. of H135S-H298 foT' the solid and 'the liquid.
Investiga tors
Wust, Heuthen, and DurN!"
Oelsen. Schurmann. and Buchholz

Shuermann and Kaune ( ! ! )
Dokken and Elliott (!2)
Vollmer and Kohlhaus (!.!)
],239
q~)
3.030
(!..::)
1.
2.
3.
4.
5.
i=1
::a
6.
7.
a.
9.
10.
~....
...
Dec.. 31, 1965; June 30, 1977
11.
12.
13.
14.
15.
16.
17.
lB.
3!:
;::;
)It
r-
....
II.)
c:
"'0
"'0
References
GI
::x::
en
See Cu(g) table foI' details.
~
g
3!:
CD
Sublimation Data
"U
::a
CD
(H135S-HZ98)(c) :: 7.098 ked/mol and CH135a-H29sHt) ::: 10.228 kc.!!lImol.
....
::x::
rm
JfJ
3.080
3:. 290~ 0.275
3.l07:tO.Ol.la
The average is 3.149 kcal/mol.

Our least squares linear fit of the liquid enthdlpy data of Wust, Heut:hen. and Our'rer
leads to lIHm :: 3.139 kcal/mol, and with this change, the avc!"age of the five measured. values is 3.129 kcallrnol.
We adopt ll.Hm ::: 3.1I.!O:!:O.1 kcalhnol in agreement with the range of measured values and with our evaluation of
"'1'1
;:m
t.Hm} kcal/l!l.ol
(~)
)It
z:
)It
o(')
Melting Data
1358.41 K and Righini et al.
c..
G. T. furukawa., W. G. Saba, and M. L. Reilly, NSRDS-HBS 19. 1966.

IUPAC, Pure Appl. Chern. 3D, 639 (1972).
T. B. Douglas, J. Res. Nrt1. But'. Std. 73A, 451 (1969).
ICSU-CODA!A Task Group, "CODATA Recom.men:aed Key Values for Thermodynamics, 1975," J. Chem. Thermodynamics e, 603 (1976).
R. Hultgren, P. D. Desai, O. T. Hawkins, M. Gleiser. K. K. Kelley, and D. D. Wagman, "Selected Values of tne Therl'\lodynaJ!lic Properties of the Elements," American Society for Metals, Metals Park, Ohio, 1973. Copper evalua'tion dated 1969.
V. Ya Chekhovskoi and G. Z. Gerasina, Teplofiz.. Vys. Temp. 9, 938 (971).
C. R. BrOOKS, W. E. Norem, D. E. Hendrix, J. W. Wright, andW. C. Northcutt, J. ?hys. Chern. Solids 29, 565 (l96S).
C. C. Yeh and C. R. Brooks, High 'l'emp. Sci. 5, 403 (1973).
R. Hultgren and P. D. Desai~ "Select~~ ThermOdynamic Valucs and Phase Diagrams for Copper dnd Some of its Binary Alloys.
INCRA Series on the Me'tallurgy of Copper, No.1," INCRA. New York, 1971.
E. G. King, A. D. l".a.h, and L. B. PankI'antz.. "The'l"'modynamic Prope'l"ties of Coppcr a.nd its Inorganic Compounds.
IHCM
Series on the Metallurgy of Copper, No.2," lNCRA, New York, 1973.
r. Righbi, A. Russo, and G. Ruffino, High Temp.-High Presscres 4, 471 (1972).
IL N. Ergardt, Tr. Inst. Kern. Stan.dartov. Mer i lz.rn.erit. Priborov pri Sov, Min, SSSR 71, 9'< (1963).
The International Practical Tempevature Scale of 1968, Hetl'Ologia 5, 35 (1969).
F. Wust. A. Meuthen, and R. Durrev, Forsch. Gebiete Ingenieurw. VDT-forschungshelft 204 (1918).
W. Oelsen. E. Schurmann and D. BllChholz~ Arch. Eisenhuttcnw. 32, 39 (1$61),
E. Schuermann and A. Kaune) Z. Het:,allk. 56, 453 (1965).
R. N. Dokken dnd J. f. Elliott, Tt'd.ns. Met. Soc. AlliE 233. 1351 (1965).
O. Vollmer and R. Kohlhaus, Z. Met:allk. ~, 273 (968):--
rm
3!:
m
z:
....
Cu
.....
CI)
Co)
.
.....
f-
J,.
:Ill
l!-
~....
....
COPPER (Cu)
( Cu )
COPPER
( l l QUI D)
T.
II;
~-----~~~------Cp.
-(G"-.......)!T
S'
11"-11'"_
I.e
-MIl"
<loGI"
.... Kp
9 .. 9411
0..000
l5!S3!
2 .. Zl1
-1.615
~~983
o.. ou
2 .. 83)
2 .. 833
2 .. 227
H .. MI6
2 .. Q25
-1.622
-1.l06
1 .. 823
-0 .. n1
-0 .. ,91
13 .. 064
9 .. 941
10 .. 119
10 .. 62,*
,So'
600
H .. 2D5
is.l'90
16 .. 059
16 .. 840
11 .. 667
1l .. 128
1I. .. 6]9
12 .. 139
12 .. 618
13 .. (8)
1 .. 846
2 .. 4115
'.0
JOOt
6 .. 329
6 .. 452
6 .. 570
7 .. 650
7 .. 850
noa
7 .. 650
1200
7 .. 850
18.415
19 .. 0'J8
13 .. 534
13 .. 910
5.0
100
0 .. 601
1-220
z.. a:n
]...136
2 .. n!
] .. 800
2 .. 8),)
1 .. 621
l .. \l'il
1 .. 211
1 .. 015
... 585
2 .. 941
0 .. 101
-0 .. 2"Wr1
-0 .. 116
'j..]70
6 .. 1S5
3 .. 032
0 .. 589
0 .. 364
-0 .. 117
-0 ... 066
2 .. 831
2 .. 833
) .. 101
-0 .. 4431
-0: .. 333
-}~~-~---~:~~~~----i5;-;~~-----:~:~-~------~-~;;~------ -}:-}~~-------g=~~------::~:~~
L5GO
This value 1:3 assumed constant fro::'! 900 to 4000 K.
(!)
and "the laxer
A &lass tra.nsition is assumed at 900 K
below which 'the heat capacity is that of the crystal.
The cntropy WllS obtained in a manner similar to that used to obtain the heat of formation.
Osooc
10~Q!lD
0 .. 000
0&000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
Mel ting Data

See Cu{c) table for
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
Th:: 2841.!.61 K is the calculated temperatu't'e <l.t which the Gibbs energy difference is zero fOl' the reaction Cu(t)
t.Hv o is the difference in AHfQ between gas and liquid at Th.
16 .. 160
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
17 .. US
11 .. 9]0
le.US
0 .. 000
IhOOC
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o.. OGO
23 .. 491
21 .. 8~7
24 .. 206
2", .. 5'0
24 .. 860
17 .. 1'1116
11.4tl
26CO
7 .. 850
7.850
7 .. 850
25 .. 168
25 .. 464
25 .. 750
18 .. 5H
18.824
19 .. 066
lO .. 1!II65
1l .. 65D
12~
'035
1] .. 220
104..005
lte .. 190
15 .. 515
17 .. 115
UI.050
18 .. 316
-29(ICf --- ~ -f;fSO--- -"n:o'2-,-- - -Toi:iol-
u
-
1"9:'-5(10- ---:fi~jn---- ----f..-i9i-- - -:0:'10;--
300C
7eB50
26.291
19.'30
20 .. 285
-71.523
3.91S
3l0CJ
1 .. 85CJ
2t .. 549
21 .. 010
2l .. 8'!:5
-n.345
-11 .. n'9
22 .. 6"0
13 .. 4Z$
24 .. 210
-71 .. 025
-10 .. 864
-70 .. 155
6.0\27
8 .. 933
11 .. 434
13.931
16 .. 423
-0 .. 453
-0 .. 610
-0 .. 151
-0 .. 19$
-1 .. 02'5
24 .. "9-95
-70&637
18.91.3
21 .. )98
23 .. 882
26 .. 362
28 .. 841
-1 .. 14&
-1 .. 260\
-1 .. 313
-1 .. 471
-1 .. 516
120CJ
:nco
7.650
7 .. 850
26.198
2].0".0
34>00
1 .. 850
21~Z7.ii
19 .. 152
19 .. ~68
20.119
21.1 .. 3'4
3500
1 .. 850
27 .. 501
20 .. 5~
3600
3100
7 .. 850
7 .. 850
7 .. 850
7.850
7 .. 850
27 .. 123
27 e 938
2ao 141
28 .. 351
28 .. 550
20 .. 110
20 .. 910
21 .. 156
21 .. 338
21 .. 516
3901.1
4000
(~).
are in gOOd
15.548
15.903
16.2'115
16 .. 514
16 .. 1!191
7 .. 850
7 .. 8'0
7 .. 850
7 .. 850
1 .. 850
ntO
range of values fol"' Cp(l,); we. adopt 7.85 gibbs/mol, an average of the value selected by Hultgren ct al.
measurement of Chaudhuri et al.
(~)
The sell tter of liquid enthalpy measurcments easi ly accoll!l!lodates a wide
O.. QOO
21CCl
2200
2300
2ltClO
2500
26CC
agreement at about 10.2:2 a kcallll'lol. which we adopt.
0 .. 000
2000
2no
difference'S, (H1358-H29SH"O, derived from the mea.surements of Vollg;<!r and 1(ohlhaus (~) and Chaudhuri et: a1.
0 .. 000
7 .. 850
1 .. 850
7 .. 6'0
7 .. 850
1 .. 850
22 .. 281
22 .. 706
23 .. 108
Since the critical ev&lu.stion of Hultgren et al. (!.) and the selection of 7.80 gibbs/DlOl for the heat capacity of
liquid copper, there have been two expel"'imEmtal investigations. Chaudhuri et al. (~) measured Hr-0-Hhs (1386-18B7 K) by
levitation-heating aluminum-block drop calorimetry and determined Cp(t) ::: 7.89.t0.'11 gibbs/mol. Stephens (~) found CpO.. )
2 gibbs/mol by levitation-heating liquid-argon ci!lllori~tI'Y (11.!28 - 2007 1(). The scatter in the new liquid argon c~lor.ime.try
da1;" is lal:'ge and is considered only in thll.t it tends to support: a "chronological increas;!!" in Cp(.l) of copper. The enthalpy
8 .. 510
;(1.3'51
21 .. 833
The heat of formation 4t 298.15 is calculated from that of the crystal, defined as zero. by adding t.Hm And the
difference between H1358-H298 for the crystal and liquid. The .heat of fOr'lMtion between T.I! and Tb is zero by definition.
9.2<;5
lO .. 8'SO
uco
)(
15 .. 111
7 .. 650
1600
HOO
1800
284~.61
25 .. 1'80
-70&~Hl
26 .. S6S
21 .. 350
28 .. 135
-70 .. te.!6
-10 .. 3!i2
-10 .. 21&
cu
<; .. 941
5 .. 841
6 .. 051
6 .. 193
.
:: 2.833 .t 0.12 kcal/rno1
298 lS
ARm"
3. HO j: 0.1 kCdl/mol
o
AHv ::: 71.823 t O.S kcal/m.ol
Heat of Format:ion
5 .. 841
:z
?
AHf
Ttli ,. 1358.0
Tb ::
ZtC
21.
Grw :: 63.546
5298.15':: 9.91l-7 :t 0.1 gibbs/mol

.t. 0.2 1(
Cu
GFW-63.546
(LIQUID)
-0 .. 2"
d~tai15.
Vaporization Data
Cu(g).
References
1.
R. Hultgren. P. D. Desai, D. '1'. HaWkins, H. Gleiser, K, K, Kelley, and D. D. Wa.gt:lan. "Selected Values of the Thermodynamic
Properties of the Elements," American Society for Metals, Metals Pdrk, Ohio, 1973.
2.
A. K. Chaudhut"i, D. W. Bonnell, L. A. ford, dnd J. 1. Margra.ve, High Temp . Sci.
3.
4,
H. p, Stephens, High Temp. Sci.
~.
Copper evaluation dated 1969.
~. 156 {l974}.
O. Vollmer and R. l<ohlhaus, Z. Metallk. 1.. 273 (1968).
)Ii
)Ii
203 (1970).
Dee. 31. 1965; JWle. 3Q, 1977
::z:
en
m
Cu
COPPE.R (Cu)
(IDEAL GAS)
GFW :; 63. SitS
Ground State Configuration 25
COPPER
/lONATOHIC
([DEAL
GAS)
T. I<
.a.,
.....
2CO
b.O
Je.
"0
lace
4Is~68
-l .. leiIH
-0 .. '914
80 .. )66
'0 .. 366
44 .. 160
80 .. 103
40 .. 198
19 .. 744
-0... 48'
0 .. 000
80.. 718
17 .. 511
14 .. 301
11 .. 1'"
0..009
0 .. 506
1 .. 0U
IO ... 6U
3'i o H4
19 .. 744
39 .. 939
42 .. 312
",,0 .. 307
43.211
H .. 9U
41 .. U2
14(,(:
.... 969
4 .. 910
4 .. 912
4 .. 911
1500
4~'i6'!1
1600
1100
4 .. 'i1ill
18C(I
19C(;
2000
5 .. 041
5 .. 074
5 .. 116
UOC
120(;
1300
3'i.,114
'iO .. 1)9
"t4".&ft7
41 .. 511
ft!i .. Z32
H.910
42 .. 269
45 .. 156
46DZ2<J
46 .. 662
4J.,05'9
41 .. 428
H .. 112
42 .. 608
42 .. 928
1 .. 5(10
1 .. 9962e"t'9]
2.990
3..487
3 .. "~
80 .. 6S0
80 .. 51&01)
eQ .. Ol
19 .. 840
52 .. 1&60;
"'.660
49 .. 411
i"<J ..... ]
U .. 425
4>1,.431
40 .. 45,
31,.600
34 .. 898
43 .. 7'90
44 .. 0419
b .. H2
H.99'"
44~296
(!I."H]
44.532
44 .. 151
1 .. 415
7.. 981
8 .. 4'111
14.710
14 .. 421
7'\ .. 148
73 .. 813
l10e
2200
23(;'
2,.00
25CO
') .. 168
5 .. 229
5 .. 3C(;
5 .. 319
5 .. 468
49 .. 470
49~ 112
45 .. l82
49 .. 946
500 .. 394
45 .. 576
45 .. 163
45 .. 9"
2&00
2700
5.564
5 .. 468
50 .. 611
500823
"g
SOol13
"'3 .. 511
44.914
64. },e
61 .. 61"
S8 .. 591
55 .. 520
U .. O'i4
48 391
"8 .. 685
,\8 .. 958
e Zl'9
40) .. 231
71 .. 105
.'.'i3e
10 .. 304
80 .. 161
80 .. 001
" .. ~80
4 .. -He
5.415
5 .. 973
'5~016
lAIc 1<.
-1.6'
. 391
-1t .. 191
INfUUTE
.u .. 204
" .. ZOU
78 .. 993
15 .. 511t1
75 .. 280
32 .. 215
2',.550
26"'01
INfINITE
-52 .. 164
-51. .. 199
-n .. U9
-28.323
-22 .. 468
-18 .. l'il
-15 .. 167
-1..2.14&1
-10 .. 804
21,.651
1' .. 04f
-1 .. 982
16 .. 455
1l .. 615
-1.635
2."' .. 26'\}
71.018
12.821
72.58'"
11 .. 306
8 .. 14>8
-'1. .. 010
U~127
4>& .. 289
11 .. 619
12 .. 240
1l.3S1
1.2 .. 121
6 .. 19'i1
3.. 65'i1
-0 .. 521
-0 .. 296
45.3U
4lh1l9
U; ~~t-----:-t-:-}~ ------l~~ ~~{- ----_l~:~~~ --_.---~~-~~-6 -----~~:gg~-
~
"V
::r
(')
::r
CD
13
::u
l!i
,
~
....
....
z
~
....
leee
6 .. 010
51 .. <\}7
46 .. 174
131,.9'91
0 .. 000
0 .. 000
0 .. 000
llCO
6~
0 .. 000
52 .. 2:1'9
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
6 .. 491.
1<\ .. 5'98
15 .. 211
15 .. 849
16 .. 492
l1 .. lU
0 .. 000
6 .. 315
\6 .. 927
47 .. D18
47 .. 225
47.369
1j1 .. 510
0 .. 000
3ZCO
3300
34(;(;
51 .. 636
51 .. 833
52 .. 02.1
0 .. 000
0 .. 000
lS .. 494
19 .. 184
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
131
6 .. 253
0 .. 000
O~OOO
(hOOD
0 .. 000
Ref.
,
2
3
3
4
5
5
6
7
8
9
10
11
12
13
14
15
16
16
17
'l..
(1268-1320).
(!!.
~)
6 .. 616
~2.4C9
31j10Cl
4000
1 .. 059
1~ 158
52 .. 591
32 .. 183
~2 .. q61
5)..149
53 .. 329
41 .. 649
taT.1SS
Ijl.919
46 .. 051
19 .. 885
U .. UO
ZO .. 5'16
4lt(l
4Z00
ItlOO
44CC
7,,2'52
1 .. ]40
7,,"22
7 .. 4'99
53 .. 5oC7
53 .. 601U
53 .. 857
!!'J"t .. 028
1j8 .. )08
0 .. 000
0 .. 000
1j8 .. 681
450(1
7~'570
~".19a
~8.801
21. .. 316
22 .. 046
22 .. 76'"
23 .. 5')0
24 .. 284
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
48 .. 920
49 .. 038
49 .. 1''''
49.269
49 .. 382
25..
0 .. .000
0.000
0 .. 000
0 .. 000
00000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
Refel'ences
00000
0 .. 000
0 .. 000
0&000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
1.
2.
3.
4.
!J.
6.
7.
B.
9.
10.
11.
12.
13.
46CC
1 .. 1636
H~3c'
4100
7 .. 696
7 .. 752
7eSO"
leSS2
5'11 .. 5)0
501\ .. 692
SlOO
5200
5300
7 .. 8967e91S
5S e l6J
5Se320
1~C;;77
S5 .. 412
54CO
11.015
8 .. 052
55 .. 169
48Ctl
4900
500C
S50C
5600
5100
5800
5900
60ClC
lIeeS'i
Be 12S
8 .. 164
BeZO]
8 .. 2416
54 .. 853
5~ .. all
55~621
'55 ~914
'56 .. 058
5& .. 199
56 .. 339
56 .. 418
1)40
25 .. I! II
26 .. 583
27 .. 361
28 .. 144
28 .. 911
49 .. " "
49.604
49 .. 11.
49.1822
.. 9.92'9
30 .. '519
50 .. 034
.32 .. 929
50 .. 139
50 .. 2"2
50.3"
50.,4"5
29 .. 123
31 .. 318
32 .. 122
33 .. 139
34 .. 5S4
35 .. 312
36.195
0 .. 000
0 .. 000
0 .. 000
Dac. 31, 1965; Jtme 30, 1917
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
58119.3
563'-13.7
58361i.7
56551.5
58590.9
56671.4
571119.3
~gi'SK
14
- I.! 3
1768-2116
1268-1320
1356-1466
1143-1292
1242-13'-10
1370-1563
160S-Hl79
1192-1360
987-1330
1429-1540
1367-1523
1475-1707
1265-1356
1307-1348
1066-1238
1473-1673
1140-1348
1375-15S0
1252-1323
Method
Knudsen
Boiling
Langmuir
l..B.ngmuir
Langmuir
Knudsen
Knudsen
Transpol"'t
Knudsen
Knudsen
Knudsen
Langmuir
Knudsen
Torsion Effusion
Atomic Absorption
Atomic Absorption
Langmuir
Atomic Absorption
Atomic Absorption
l..angrnuir
Points
296
kcal/mol
2nd Law
----or6
Our second and
3rd Law
8 r:a:rru.l'f
66.8t
93.l!.
79.310
81.1.1.1.
BD.6:!.
2.6
n.8:t
76.S:!:
80.0.t
83.4.t
2.4
1.0
1. 6
1. 3
73. 44!.1. 22
S1.25!.0.49
79.98:0.31
80.6HO .19
S1.40tO .05
81. 35'0, 24
BO.S3!.O.2S
81.17:1.18
82 .14!.1. 73
80.30.t0.41
aO.2HO.32
Sl.05!O.42
90.1.12
BD.l1!1.16
B1. 25tO.66
79.:?9!.O.40
79.5210.61
aC.33:!:0.73
00.85.!:0.78
3.lI1o 1. 3
-9.1! 2.S
D.5!. 1.7
-O.6:!. o.e
0,6! 0.2
-1. 2 0.5
0,4:!. 0.4
0.7t 3.1
2.St 2.0
2.3! 0.6
O. It 1.1
-1.5t 0.8
-0.6.!:
-16. 3:!.2J. 0
4.81: 1.0
1. 4!. 1. 2
1. S.t 2.1
0.912.5
3.6
2.4
1. 0
0.2
83.I!. 0.6
79.S:!: 0.6
80.3.t 4.0
7'
5
5
6
10'
21'"
13
14
9
,
8
Equdtion
3
9
91. 2
1D1. 7229. 2
75.7:t 1.1
77 .01 1.9
77.7t 2.6
79.0 3.7
77 .9j:ll. 8
5
5
Drift
GibbslMcl
~.7
~)
(~)
show large drift and poor agreement between second .l!!nd third law heats.
::z::
rn
:rI
iI:
::z::
rn
iI:
2.3.!. 9.2
The average third law heat of
two other references list only single heats of vaporiza.t:ion

we ctdopt
.uHsha ::
The heat of formation of the

Heat
Ca~ci ty
g6S
above Th is defined as zero.
are missing.
A BETHf.-FILL procedure
(~)
Many ot the
pred~c"ted
J.evels
has been used for filling in the missing levels and cutting off the summation of
the partition fW1ctian, with b :: 2 and Eg :: 642 (480 more thl:l.n observed) for the principal quantum number 4 (22).
Tondello
(~) has extended the energy levels up 'to n :-: 31 and obtained an ionization potentil:ll of 61 316. 6tO. 2 cm- 1 whkh is only
slightly lower than that adop1:ed by HOON:
(~).
Only the energy levels up through n = 11 (3..9,) needed fol"' the lIdoptecl BETHE-fILL
procedure are listed above,

For copper monatooic ideal gas, it JTkl.kes little difference up to about 4000
whether or not missing levels are filled.
(~)
iii.
15.
16.
17.
18.
19.
20.
21.
22.
23.
and the TE}1PER method
(31)
j(
which cut:-off procedure
(ll)
is
u~ed
o
:I>
r
m
r
rn
80.65!0.5
a.nd tn tropy
Infornutio:< on "the electronic energy levels and quantuc weigh1:s is 1:,]xen from Moore (20).
c:..
:I>
z:
:I>
"'1'1
is low and is discarded; three ethel' data sets
which cor-rect: to t.Hs 298 ;;: eO.69:!:1.2 kcal/mol and 80.301:3.8 kcal/mol, I'espec"tively.
6e84'5
418 .. ,,34
48 .. 551
~i
S0591.i.5
60595.1
60595.0
60601.9
60956.9
60957,4
60958.0
60958.0
61215.6
61215.6
kcal/mo1.
~h
0 .. 000
0 .. 000
10
sublimation a.t 298.15 K of the remaining 16 is 80,65 kCill/mol.
35QO
be'!:!54
45821.0
45879.3
46172 .8
4659"8.1<
49383.0
109383.6
49935.2
Lt9942.1
5:2848. e
Hoas~~
~i
57893.1
57895.1
57905.2
57908.1
58566.9
5921i9.5
59250.7
59275.3
59323.2
5961<7.9
60065.5
S006S. ;)
60070.S
The heat of sublimation calculat:ed from the data of Baur and Brunner
36CO
l1 .. US
55387.7
55391. 3
55t&26.3
551.+29.8
56030,0
0.5 kcal/mol
(rOne point rejected by sta.tistical test.
liCe
3800
732
1.i1.i915,6
1.i3726.2
1.i1l963.2
-1
~mr.r
,~i
l!.Hs
765
-~ ~~~ ---- ~ ~~-!-}} ----
550'27.7
CU
0.5 ked/mol
The heat of sublimation has bell!n determined from \'<Jpor pressure measure.men"ts by seve...al investigators.
~1.318
~0 ..
~~
44544,2
j:
,. 80.65
third law analyses of twenty data set:; are sUl'CJ1l.arized in the following t4ble:
-, .. an
-4>.400
-] .. 199
-3 .. 266
-2 .. 792
-2 .. ]66
.,
-1
fi
~~
298 . 1S
Heat of Formation
-9 .. 224>
-1 .. 910
-6 .. 801
-5 .. 469
9 .. 005
9 .. 524
10 .. 051
10~ 56'5
l'l.602
7) .. 336
11202.6
132115,4
30535.3
30183.7
39019.7
ll-01l4.0
ll-0943.7
40909.1
41153.4
1i1562.9
42302.5
43137.2
1i3514.0
__
4GI"
0 .. 000
4 .. 968
4.968
4.968
4~%8
AlII"
.341 .. 311
31 .. 160
4.'968
4 .. '968
4 .. 968
4 .. 968
4 .. 968
8"-11". .
-1
ti
i~
--------~Dd------
6.Hf
Electronic Levels and QUAntum Weight
-1
GFW-63.5H
-------~~-----Cp.
S'
-(G'-I1"...)rr
0 .. 000
"' .. 968
Cu
(CU)
6Hf O ;: 80.37
112
S298.15 :; 39.71o~ :t 0.006 a.ibbs/DlO1
or
At 6000 K, the difference in hea.t capacity Co!!.lculated by the BE1'HE-FILL technique
is 0.111 gibbs/mol, the free energy function difference is only 0.0006 gibbs/mol.
P. Harteck, Z. Physik. Chern. 13 1" 1 U9:?8).

E. SaUl' and R. Brunner, Helv.-o\ern. Ac'ta 17. 958 (934).
A. L. Marshall. R. W. Darnte, and r. J. NOT"ton, J. Am. Chern. Soc. 59, 1]61 (ISH).
J. W. Edwards, H. L. Johnston, and w. r. Ditmars, J. Am, Che.rn. Soc:-75, 21<67 (1953).
H. A. Hersh. J. Am. Chern. Soc. 75, 1529 (1953).
J. P. Morris and G. R. Zellars,J. Metals 8, 10B6 (1956).
An N. Nesmeyanov, L. A. SJ:lahktin. and V. 1. Lecedev, Zhur. Fiz. Khim. 33, 599 (1959).
R. B. McLellan and R. Shuttleworth. Z. Metallk. 51, 11<3 (l960).
P. Grievson. G. W. Hooper, and C. B. Alcock, Met~Soc. Conf, 7, 341 (1961).
A. Krupowski and J. Golonka, Bull. Acad. Polon. Sci. Ser. Sci:- Tech. 12, 69 (19(1;4).
J. H. McCorrn.!!.ck~ J. R. Myers. and R. )C. Saxer, J. Chern. Eng. Data 10,319 (1965).
K. H. Myles and J. B. Dar-by, Jr., Acta Met. 16, 485 (1968).
Yu. A. Priselkov, A. V. Tseplyaeva. S. A. ZaITseva. G. Matern, 'iu. A. Sapozhnikcv, V. A. Polyal<:ov, and V. I. Severin,
Russ, J. Phys. Chem. 42, 404 (968).
J. P. PelliSler and E.
Rapperport:, Trans. Met. Soc. AIME, 245, J395 {l969}.
Yu. A. Karasev. L. Sh. Tselll.ekhm.an. and S. Eo V.aisburd, Russ:-J. Phys. Chem. 45. 1172 (1971),
CU
A. M. Nemets, G. 1. ND:.olaev, V. G. Flisyuk., and N. V. Bodrov, Zh. Prikl. Sp3Ktr-osk. 21, 795 (1974).
r. N. Tavadze, G. M. SUrlMV3, and V. V. Kiyaneruco, Doklo Akad. Nauk SSSR 715, 329 (19%).
R. J. AckerlMn and E. G. Rl!.uh, J. Chern. Phys. 36, 448 (1962).
T. P. J. Babeliowky, Physics 28, 11S0 (1952). C. r. Moore, U. S. Nat1. Bur.Std., eire. 457, Vol. 11, 1952.
J. R. Downey. Jr., The Dow Chemical Compar.y, TheI'!llal Resea.rch, "to be pubJished, 1977.
B. J. McBride and S. Gordon, NASA TN D-4097, 19S7 .
G. Tondello, J. Opt. Soc. Amer. ~. 346 (1973).
.sn.....
CD
CD
N
en
c::
'1lI
'1lI
r
rn
iI:
rn
z:
~
:r.
"-.I
U'I
II.)
~
"U
~
en
::r
<
"
(')
::r
COPPEf< UNIPOSlTIvt ION (eu to)
III
?
::0
UNIPOSITiVE
( IDE A L
GAS)
( Cu + )
10.
Cu
$298.15 ;;: 38.366
GFW=63,54545
1.
ilHfO = 258.536
0.01 gibbs/mol
t.Hf
III
<
~-----p~mru----
T, I<
Cp
__
-(G"-w. .)rr
0
He
-1
-----k<all_
Ji"-W...
AHl"
-le 4 81
258 .. 538
i~
.t.\Gr
..8
.. ~'9608
38.366
38~ 166
0 .. 000
260 .. 303
24':j .. 140
-183 .. 062
300
400
It ... 1i68
4 .. '9~6
3111 ..
]~1
38 .. :!IfJ6
0.. OQ9
3'9 .. 82:6
38~561
0 .. 506
260 .. 310
260 .. 708
261..089
249 .. 674
2U .. 06C)
242 .. 365
-161 ... 885

-134 .. " 4
-105 .. 9)6
261 .. 451
261 .. 810
262 .. 153
262 .. U3
262 .. 800
236 .. 586
Z14.. H5
230 .. 855
226 .. 92]
-86 .. 904-13 .. 290

-63 .. 066
-55 .. 104
222 .. '955
-48 .. 126
263 .. 100
218 .. 956
26) .. )76
263 .. 622
260 .. 6'93
260 .. 90Z
lH .. 9l0
2l0~ 882
206.915
203 .. 067
-43 .. 502
-39 .. 1+4
-35 .. 452
-32 .. 30D
-29.586
261 .. 111
261 .. )18
261 .. 527
261..136
261 .. ';45
[99 .. 2Q4
195 .. 328
191 .. 4840
187 .. 5H
HI"3 .. 631
-l7 .. 210
-Z5 .. 111
-21 .. 2"
-21 .. 512
-20 .. D66
262 .. 154
262 .. ]62
262 .. 511
262 .. 180
262 .. 990
119 .. 11Q
U5 .. 719
11l .. !39
161 .. 890
161 .. 932
-18 .. 702
-17 .. 462
-16 .. 328
159~96'5
-13 ... '\6
12 .. '940
l3 .. 'HI(.
263 .. 200
26) .. 1\11
26) .. 623
192 .. 123
192 .. 529
lS5 .. 99C
B'Z .. OO8
14'9.oU5
1'.1 .. 936
-12 .. 626
-H .. 865
-11 .. 260
13 .. 949
192 .. 924
...
<0
CID
II.)
5CO
4 ..
9~8
40 .. 93S
0\ .. 968
4 .. 968
4.'968
4 .. 968
4 .. '968
.fil .. 8ltl
39~341
1 .. 500
42~606
39 .. 154
""'0 .. 153
40 .. 533
40 .. 892
1. .. 996
"4 .. 852
7CC
BOO
900
lOOO
Hee
4113 .. 270
41 .. 855
'i 'i .. 318
38 .. 92:9
DOO
4 .. 968
41 .. 968
4.'968
14CO
15(0
4.'il68
45 .. 682
U.,Q5Q
"6 .. 393
16(10
4 .. 0:;68
~6.,
1700
1800
1'9(10
4 .. 968
4.'il68
It .. li0&8
4 .. 961j
113
-'111.,014
"1 .. 298
41 .. 561
481 .. 822
4 .. 969
4 .. '971
-'11 .. 913
4 .. 976
4 .. 980
.ti8 .. Q6-'11
"8 .. 2"il6
48 .. 517
"8 .. 728
"8 .. 931
43 .. 802
"".001
" .. 192
4" .. 317
44 .. 555
.... 981
4 .. 996
5 .. D08
5 .. 02't
5 .. 044
~9 ..
0\9 .. 673
49 .. 844
1t4 .. 121
440894
. ' .. 055
1i5 .. ZU
<\5 .. 3b3
5.069
$.fJ99
5~ 136
5.180
5 .. 232
50 .. 010
SO.171
5(;.328
'50 .. 482
50 .. 633
1i5 .. S10
4'5 .. 65.3
45 .. J1i:Z
45 .. 928
460060
5 .. 291
5 .. 35i1i1
Sc<\lb
5 .. 521
50 .. 782
50 .. 0IJ27
51 0 011
'51.214
51~ )5'5
46 .. 315
<\6 .. 4"319
<\6 .. S501J
1t6 .. 617
1210
2000
21.(IC
2200
BClO
Z"CO
2500
2bCJO
27(0
2iWD
29(0
30(10
nco
3lca
3300
3400
.,SCO
ueo
3700
38(10
390(;
4- .. '968
4000
5 .. 611
41eo
5 .. 121
5 .. 183'5
odi2CO
OCt
.....DC
4500
4t60Q
47(;0
.... soc
5 .. 958
6 .. 090
i:t .. 231
127
"9 .. 315
~9~41jj7
51. .... 95
51. .. 634
51 .. 772
5J..911
52 .. 049
6 .. 3&0
~2.U8
6 .. 537
1 .. 049
520327
~!Z .. 466
52 .. 606
'52.747
7 .. 231
~ ..
6 .. 10l
4'\l(j0
500t
6~872
5)00
'laO
7 .. 416
Bee
.l;5~.2B.r,
7 .. 605
a88
53 .. 030
51 .. 113
53 .. 317
,.400
55CC
1 .. 197
1.989
5600
SleD
8 .. 1111
53.60a
8.315
53 .. 154
58CC
8 .. S61
8.156
8 .. 942
53 .. 902
54 ... 050
.54 ... 1';8
5900
6(1eO
53.1(.62
l .. 003
2 .. 493
2 .. 990
3 .. 467
41 .. 230
"U .. 550
41 .. 853
<4.2.140
42 .. "12
3 .. 984
.... 480
1t.'911
5 .. <\1"-
4jZ .. 671
42 .. 918
41 .. 153
43 .. 319
"hS'94
6 .. 468
8.1i152
'9 .. 449
46018'9
5.~n
6 .. 9641 .. 461
7 .. <;S8
8.45'5
9.946
10.443
10.OIJlel
1l.ij;39
1l~939
lZ .. 419
14 .. 4'58
193 .. 310
14 .. 969
15 .. 485
16.006
19] .. 681
194 .. 0$6
191t .. 418
16 .. 532
11 .. 06"
11 .. 604
18 .. 151
18~ 708
194 .. 114
195 .. 1.21
19'5 .. 410
195 .. 813
196 .. 156
u .. 193
19~275
196 .. 500
<\6sOlJ07
ItJ.OllB
19.. 853
20.4li42
21 .. 045
.191 .. ;+6
21 .. 661
In.905
2l .. 291.
198 .. 272
198 .. 6-H
401 .. 128
47.2!6
41.342
41 .. <\41
41 .. SS0
41.6!il
22 .. 931
23 .. 599
Zlac 218
1.96 .. 844
197 .. 192
J99 .. 0.34
19' .. 432
63 5454S
Z98 15
-15. .. ,288
-11t ... J11
-lO .. J11
1.6&443
H4 .. 93T
143.420
1401 .. 1!191
14>0 .. 351
-10~324
138 .. 80Z
131 .. 242
135 .. 673
134 .. 095
132 .. S08
-8 .. 426
-11 .. 106
-7 .. 803
-l .. 'Slodi
-7 .. 2<\-0
130 .. 91]
1.29 .. 30&
121 .. 696
126 .. 016
lZ4 .. 4U
-6 .. 918
-6 .. 729
-6 .. 1t90
-9 .. 899
-9 .. 4096
-9 .. 121
-8 .. 764t
122 .. 812
-5 .. 835
121 .. 166
119 .. 514
111 .. 853
116 .. 185
-5 .. 614
- ' .. 442
-5 .. 2516
-5 .. (118
U 4 .. !!iOl
112 ... 821
lU .. 121
241 .. 'ii14
.n ..
201.622
202 .. 10<\
109 .. 425
101 .. 112
-<4 .. 9Q7
-4 .. 142
-4 .. ~2
-4 .. 42'
-<4 .. l8D
48 .. 331
48 .. 10-27
29 G!i39
30 .. 167
202 .. 602
203 .. HJ
105 .. 'iI'lIl
104 .. 262
-3 .. 99.
48 .. 520
418 .. 612
31 .. 21..4
32 .. 080
2Q] ... 646

20lto .. l91
2D.... 750
102 .. 52]
laO .. 716
-) .. 163
-l .. J31
99 ... 0JI
-).. 601
u . . n4
';2~
965
201 .. 154
21926.6
69704.9
88362.0
22647.0
71531. 5
88605.2
23996.3
7272'-1.0
a8926.1
26264.5
70841. 5
95565.7
66.1!l8.7
711493.9
107842.1
67916.6
73102.1
109275.9
68850.3
71920.1
68730.8
73353.4
110363, II1111211-. I)
68447.8
73595.9
Heat of formation
The ionization limit of Cu{g), 6231S.6':tO.2 cm- l
at 0
l(
for the t'eac"tion Cueg) :: Cu+(g)
to
e-Cg).
hea.t of reaction using auxiliary JANAF data (~).

heat of formation of Cu(g} (~).
(178.172:!:O.OD06 kcal/mcl) report(!d by Tondello (1) is adopted as the heat
The heat of fOT'lMtion at 298.15 K. 260.303:10.5
kcal/~ol.
is derived from the
The uncertainty in the heat of formation is due "to the uncertainty in the
Hea. t Capacity and. Entropy
of Moore (3).
Many predicted levels arc missing but cur calcula"tions ind.icat:e that inclusion of higher observed energy
levels
any rea.sonable method of filling in "the missing levels and cutting off the summation of the partition function
(~)-tlnd
(~) has no effect on the tnel"'lIlodynanlic functions to 6000 K, E"Xtension of these calculations above 6000 K may requi1'c
consideration of the higher excited states and utili:za."tion of proper fill and cut-off procedures (~.>"
g.
1.
G. Tondello, J. Opt. Soc. Amer,
2.
3.

eU(ref st). Cdg), 6-31-77; e-{I'ef st), 3-31-77.
C. Eo Hoore, U.S. Natl. Bur. Std"
eire. 467. VoL 1I, 1952.
1<.
J. R. Downey, Jr . The Dow Chemica.l Company, TherlMl Research, to be published, 1977.
l>
r.n
m
l>
346 (1973l.
-4 .. 1]6
D..c. 31, 1965; June 30, 1977
Cu'
:J:
....m
References
-.6 .. 262
Z5G 688
26 .. 420
111
27 .. '941
,28 .. 130
19'9 .. 642
Ki
85388.8
-6 .. 0o\4!
41 .. 851
47 .. 949
48 .. 041'
48.143
48 ... 238
ZOO .. 265
-1
!l~
The gI'ound state configuration and "the elec"tronic energy levels and quantum weights listed are taken from the compilation
411 .. 152
zoo .. 702
&(
69868.1
,oc
6CO
&i
Loa 1<.
...f!-
0.5 kcal/lTlo1
= 260.303 :!: 0.5 kcal/mol
1.
Electronic uvels and Qua.ntum Weights
l'
GFW
CU +
COPPER
:""
(IDEAL GAS)
COPPER KONOFLUORIDE leW')
COPPER
( Cu F )
MONOFLUDRIDE
(CRYSTAL)
(CI\YSTALJ
aFW
AIIt3
(uF
82. S_1f1403
Unknown
a:af~98.15 iii: [-67

Mlm :: Unknown
S2:98.15 :::: [H.S :t. 0.5] gibbe/mol

T.m = Unknown
GFW-82.544403
:I;'
(
t
uF
10] kcal/mol
6HIShalS :: [SiI) ked/IDOl
T. I<
~---oi_""---(Go-Was)fT
Cpo
S'
Ir-W. .
0
100
-"""
AHl"
AGt'
Loa 1<.
200
lO8
12 .. 400
15.500
15.500
0.000
-67.000
-62 .. 036
45.4."
300
400
'00
12 .. 4.20
lJaUO
ll.7ao
15.511
L9.258
22.266
15.500
15 .. 997
16.959
0.Ol3
1 .. )04
2 .. 653
-66.995
-66 .. 360
-62.006
-60. J87
-58 .. eu
45.Ul
J2.",
25 .. 722
.00
100
800
'00
1000
14.Z~O
14.570
14~ 820
15 .. 010
15.140
24.821
27.0.2
29~ 004
30 .. 761
32.350
18.062
19~ 189
.... 056
5 .. 497
6 .. 967
8.459
-65.999
-65.621
2Q~296
-57.319
-55.912
-51\ .. 621
-53.118
-52.058
20.'00
17.415
14.. 921
12.941
1.1 .117
1100
1200
1300
1 .. 00
150 .. 240
15.110
15. }60
.1.5.381
-50.838
&.0.100
-49.651
9.(4)
-"'8 .. 4'95
-47.265
-45.923
8.1'53
-44.602
-"3.299
l~OO
15~400
It.()O
15.400
15~ 400
15~ 400
15."",00
15.400
1 roo
1600
l<;lOQ
2000
21 .. 363
-66.6~
-65 .. 231
-61t .. MO
-64 .. 450
22~3a3
9 .. 966
33 .. 798
35.127
23.356
11 .. "86
21t~l82
11.013
36~355
Z5 .. 1604
26.005
26&807
14.547
l6.0U
11.62"
-64.. 067
-.3.701
-61 .. )6]
-66..199
-65.89'
21.512
28~ Ul5
19.U420 .. 704
'H~361t
Z9~OOo
-65.59.
-65.291
42.196
29.&78
30 .. 324
22 .. 24 ..
23. 184
-64 G 994
-64.695-64.399
31 .. 494
Ja~ 550
39 .. 550
40~4a4
42~1iia6
25 .. 324
7.n.
Heat of Formation
The heat of fOl:"l:lS.tion is calculated by combining the ad.opted aHf~9a(CuF.g) :: -3.0:t4 kcallmol with the est:imated heat of
subli.nultion of 61t keel/moL A comparison of heats of sublimation of LiF with LiCl, NaT with NaCl, and ICF with KCl q} along
with a. hea.t of sublimation of Cuel of 54.77 kcal/1II.o1 (1) indi~ate& that &Hs
(CuP,c) mi.ght be in the range f 58 to 71
298
kcal/mol. ~ tabulations of King et 4l.. (~..> lead to aHs
~ 61t ked/mol which we adopt.
We derive &Hf 2ge (CuF,c) :: -G7:tlO
2s8
kcal/rnol.
We adopt the heat capacities estiPIated by King et d . (!.) and
c:..
)0
Hut capacity and Entropy
She =
IS.S,tO.S gibbs/mol estimated by Kelley and King
q).
References
1.
JANAF Thermochemical Tables: LiCHc. g), 9-30-65; HaCHe. g). 9-30-64. KC1(c. g). CuCHc, g), 3-31-66; LiF(c, g)
NaFCc. g). 12-31-68, }(ftc, g), 6-30-69.
2.
E. G. King, A. D. Mah, and L. B. Pankratz. "Thermodynamic Properties of Copper and Its Inorganic Compounds.
on a Metallurgy of Copper. No.2," INCRA. New York, 1973.
3.
K. K. Kelley and E. G. King, U. S. Bur. Mines Bull. 592. 1961.
)0
."
-I
:::I:
INeRA f:eries
:::D
!I:
6.092
o(')
5 .. 101
:::I:
"""1
-42~OH
.....
-40.HS
4.687
-39.4'93
.... ll5
m
!I:
~f'"
m
f'"
In
....
=
c:
~
U)
""m
f'"
!I:
m
III
-I
21
j
......~
z
JUDI!:
30, 1966; Dee. 31, 1977
Cu G
...
:=
N
.....
~
."
'::I'
0)
CD
-<
!II
(')
l:I
:D
II
:'"
C
COPPER
MONOFLUORIDE
<IDEAL
GAS)
<
f!-....
....
...
-2.9
10 kcalimol
:!
b.Hf298.15 : -3,0
-1
St.!!te
~~--BlbbllonoI----
CpO
T, K
MV'
INFINITE
60~ 53l
S<\ .. 821
Sit. IDS
-Z.IH
-le475
-O~ 158
-2.919
0.000
-3.000
54.108
54~ 42:6
0.015
-3.003
Sb~50b
5tl.391
55~O36
Oe832
le677
-3.166
-'3.336
0
100
200
2.'
0.000
0 .. 001'}
b~q80
".018
51 ~ 0)0
'54. loa
JOO
400
1 .. 986
6.334
8 .. 547
..,.
'$443
7 .. 978
S4.157
-1G
-w..)rr
"&1'
:!:
I.!-
Cu F
kcal/rnol
-2.919
-5 .. 065
-7 e 363
-9.51t7
-9 .. 588
-11 .. 758
-13.887
l75<lS.8
(2)
INFINITE
B,lr)
19736.5
OJ
U.069
8 .. 045
6.998
c(ln)
20258.8
(2)
6...985
6.4246 .. 010
Be
bOO
thoS,?
8.715
8.841
'59 .. <;162
61.308
56~433
2.539
3c412
-3.515
100
800
-3.705
-15.980
-Uh043
62~484
b3 .. 52cl
64.lt67
57e 117
51.773
SSe 39&
4 .. 29)
900
-3 .. 906
-4.119
-4.345
-22.087
-2:4.071
65 .. 320
b6~ 101
58 .. 981
5ge 548
6.966
-~.581
-26.032
7~86"
-27.970
8~
-It.s51
-5 .. 1"6
-8.616
-8.947
-29.865
-31. .. 619
-33 .. 31"
5.112
5.0,,",
5.02"
4.9.. 5
4.1354
-34 .. 928
-30. 521
-38 ... 095
-39.64'9
-41 .. 188
.... 771
"695
.
, . 625
4. 51ft 1
4.501
"."5
4.392
14JOf)
tI .. 932
HOO
12.00
DOO
L.. OI)
1500
8.96S
1600
1100
1800
lQOO
2000
ltOQ
2200
2100
2","00
2500
So 1\193
5.180
beOT1
90018
9.040
b6~8lZ
bO~080
61 .. 491
60.586
164
9.667
9~O60
o8~1l6
6l~O61
10~572
9 .. 078
68 .. 701
6t.526
U.'H9
9~O96
69~25l
tl~965
12~l8e
90113
9 .. 130
'iI~ 146
69~
172
70.265
62~
3E1"
62.186
13.298
14.211
70~n4
61~112
15~124
-9 .. 218
-9 .. 608
-9 ... '939
-10 .. 268
-10 .. 598
CJ .. l.t>3.
H .. HH
bl.~lIt3
lob.l)lj!)
-10 .. 921
9~180
1l~607
-11.255
9~
199
12~Olb
9.211
72:.~a8
16 e957
1 7~876
18.191
19~ 119
-12.234
- ..2 .. 709-4lt .. 215

_45.706
-,H. 182
-46.645
22.501
21.43424~ 170
-12 .. 558
-12.88l
-13 .. 202
-115 .. 233
-85 .. 360
-50 .. 095
-51.533
-52.959
-52 .. 'ilJ5
-51 .. 861
25.310
26&253
27 .. 200
28el'n
29&110
-8S .. 496
-85 .. Ml
-8'5 .. 195
-85.957
-86 .. LZe
-50 .. 742
-49.. 619
-48.490
-41 .. 358
-46 .. 220
9~ Z~S
7Z~784
63 e 900
64.2"4
64.. 576
64~ 897
2600
2700
Z800
2900
3000
9.200
73 .. 147
65.207
20..644
q~Z85
73~4~7
65~S08
21~571
313
73~8J5
9 .. 343
9~ 3 77
14 .. 163
65~ 799
66.082
74~480
ob~356
3100
3200
3300
HOC
3500
'1.414
9.4S4
74.788
15 .. 087
75 .. 379
6& .. 624
q~
q~49B
9.546
9 .. 5117
3600
3700
3900
3900
4000
<;1.6'53
41.00
4200
4300
'1>400
4'500
7~.6b3
75.'94l
76.212
9.11l
76~41T
ge 174
9.S41
9.910
70e 737
76 .. 99Z
9 .. 983
71.487
lO~O56
77~729
10~
71~Z"'2
bI!;>,,883
6leB6
61 .. 383
61e624
-20~O78
-11.582
-11.908
67 .. 858
68 .. 0a8
6!J,.312
68 .. 531
63.746
30.. 072
31 .. 040
U .. OLS
3z,.9'96
H.98l
-86.305
-86 .. 490
-81 .. 0H
-45 .. 077
-43 .. 929
-4Z~ 116
-41 .. 619
-ltO .... 56
-81 .. 216
-87 .. 481
-39 .. l88
-38. LIS
-87 ~661'!1
-36~917
-87.895
-8S.103
-35.. 155
-3... 568
-86~679
-86.!17~
136
[0 .. 2.11
lOc299
77~96b
68,,956
69.162
69.364
76.200
16 c 431
69.5b2
69 .. 151
341.. 918
35 .. 980
36 .. 969
3a.OO7
39 .. 033
40.00
4700
""800
",qOO
5000
10.384
104469
10e556
10 .. 644
10.733
16 .. 0.58
18.,8E1Z
79 .. 104
'79.322
7'9 .. 538-
69 .. 4fl.8
10.136
70.3.20
70.502
70.680
40.067
41 .. 109
42 .. 161
43.221
.tI4 .. 2'90
-88 .. 310
-88 .. 515
-88 .. 71.8
-88.919
-89.117
-31 .. 375
-32 .. 179
~lOO
1.0.8(:2
1 O~ 'ill 1
lOe999
79 .. 75I
5200
5300
10.,856
He029
71 .. 200
45.361
46 .. 454
41 .. 550
;-.&.654
49.167
-89. no
-69.501.
-27 .. 351
-20.13"\0
80cl71
-89~C61
-24~91.1t
-89 .. 869
-90 .. 047
-Zl.b90
-22. ~63
50.. 889
52 .. 01'9
53 .. 158
-90.221
5",,305
-90.717
-90.&76
-21.233
-l9.9q9
-lB.763
-11 .. 511
-16 .. 282
79~963
5~OO
11.087
tlO .. Ha
71~368
5500
lle 175
aO~5a2
71.513
SbOO
11 .. 261
114340
11 .. 429
1l .. 511
lle591
SQ .. 784
5100
5800
5900
13000
80~'HI4
8le 182
81.378
81 .. 572
11.691
11 .. 858
72.011
7l.L14
12.329
55.460
-90 .. 389
-9Q~S5S
-30~978
-~ ..
771
-28 .. 565
&i
(ll
A(ln)
LooKp
CC
03
.. a.,z
5'5 .. 730
-2.131
-2 .. 8"'5
f..i~
X(IO
kall/llMl
H"-w...
S"
~
N
lIilf3 "
5 kcal/mol
101.7 !
S'298.15 = 510,10 :!: 0.05 gibbs/mol
GFW~82.544403
l1li
DC "
CuF
( Cu F )
GFW = 82.5"1.1"03
ODEAL GAS)
COPPER MONOFLUORIDE (Cur)
'::I'
II
5.821
5.633
5 e ltIJ5
5 .. 163
5.Z61
.... 3430
-'-296
.... 253
~.2U
4 .. 111
4 .. U"
3 .. 992
1.778
3.517
3.189
3 .. 211.
3.0"",
622.65 cm- 1
0.3796 cm- l
Hea.t of formation
Hildenbra.nd (}.) and Ehlert and Wang
Nactions MgFCg)
::: 3.950 cm- l

lIle X e
0.0032 cm- 1
<.V
"
a ::: 1
r
"
=1.7 .... 9A
have reported m..!!.ss spectrometric ll"'ei'l5Urements of equilibriur.t pressures of the
Cu{g) :: Mg(g) + CuF(g) and 112 Cur (e) "" 112 Cu(c) ::: CuF(g). r'espectively.
2
+"
Our 5ec.ond a.nd third law
analyses follow.
Ree.c"tion:ll
(.!)
Mg:F(g) + Cu{g)
1/2
curz
-+-
kca1/rnol
lIHr
29B
2nd Law
3rd kill.'
No. of
Points
12
936-948
(!.)
#.A
~
1413-1590
Dl"'if"t
gibbs/.rr:ol
lIHf 2ge U
kcal!mol
11. S2:!:2. 84
7.0B!.0.56
-2.9.!l.9
_ll.15.:t3
75.97.t3.90
62.3410.19
-1" .S: ..
-2.06.121
"" I1g{g) + Cung).
1/2 Cu(c) ::: Cung).
Derived f['oro. 3rd law value and JANAf auxiliary data
(~.>.
:::t
We adopt the rounded a.verage, llHf299 (Cur ,g) = -3 D:,:4 Kcal/mol, which leads to Di9S (Cu-f) :: 102. S.15 kcallmol and DO(Cu-Fl :::
101.71:5 kcal/mol.
Fmo"ther vi'llue exta....,t in the literature is Di98 ::: 83.6.:!:4.0 kcal/mol estimated from 1he heat of atomization of cur 2 , derived
from sublimation studies, and t:he ratio DO(I1-F)/llHa O (Hf ) ::: 0.46 (:=..). Hildenb:r-and (!.) hdS discussed the valence-state concept
2
which predicts "that D(t1-FD1)(MF-F); therefore the ratio DD(M-f)!(DCM-F) + DO{Mf-F)] must: be grea.teI' than 0.5.
With
(Cuf ) :: 182.17 kC<'ll!mol (2) and D
29a (Cu-f) :: -10Z.5 kcalJmol, the ratio based on JANAr v~lues is 0.5S. for
2
t.Hd
(CUf ) ~ 182.7 kcal/mol, D
'Cu-f) must be greater than 91.08 kcal/mol1:0 agree with the valence-stet.e concept..
2SS
29B
2
Other calcula"tions by Kent et '11. (~) give D
values ranging from BI.+.4 to 9'1.5 kcal/mol.
Gaydon (~_) r~commends DO '" 61
298
kC<ll/mol from il linci'lr Birge-Sponer extrapolation of spectroscopic data but: suggests that it is probably higher.
King et al.
lIHa
29S
(~) used llHf
298
::: 110 kcalhnol <D 298 = 810.7 kcal/moU in their recent tabulation.
2.8186
Z.7)7
z,.S95
2 .. "D
2.332
2 .. 210
2.094
1.. 983
1.817
1.116
L.6n
1. .. 586
1.496
1.410
1.328
1",Zo\9
1.172
1.0'98
1 .. 021
0..959
0.891
Hea.t Capacity lind Entropy

The values of Be' Cl , and re are from the micrololllve data of Hoeft.e.t al.
e
the- electronic levels, we' and wexe ,H"'e taken from Rosen (~).
("~) adjUSted for normal isotopic abundance;
References
(1)
D, L. HildenbNncl, J. Chern. Phys. ~, 2457 (l96S).
(2)
'1". C. Ehlert and J. S. Wang, J. Phys. Chern. ~, 2069 (1977).

JAMAr Th~rmoch~mical Tables: Mgf(g) , 6-30-7'; I"1g{p;) , S-30-Sli Cu(c),{g), 6-30-7'1; CU1 2 'c),(g), 1.2-31- 7 7.
0)
(5)
R. A. Kent, J. D. McDonald. and J. L. Margrave, J. ?hys. Chem. 70, 874 (1966).

A. G. Gaydon, "Dissociation Energies and Spectra. of Diatomic MOkcules," 3rd ed., Chapman dnd HaJ.l L"td., London, 196B.
(6)
f.. G. King, A. D. Hah. and L. B. Pankratz. "Therlllodynamic Propert ies of Copper and its Inorganic Compounds.
ell}
INCRA Series
on the Metallurgy cf Copper, No.2," INCRA, New York, 1973.
r.
J. Lovas, E. Tiemann, a.nd T. Toe-rring. Z. Nntu1"'forsch. A
~,
(7)
J. Hoeft,
(8)
B. Rosen, Ed., "Spectroscopic Data Relative to Diatot:lic Molecules," Pergamon Pre.ss, New '(Ol'K. 197D.
35 (1970).
0 .. 829
0.767
Coo?!)'
a.M9
C.59.)
June 30, 1966; Dec. 31, 1977
Cu F
en
m
m
-I
tcll'tSTALI
COPPER DIFLUORIDE (CuF 2)
COPPER
DIFLUORIDE
(CRYSTAL)
.....
__
GFW-IOl,542806
-----~ma----
__
-;,-H"_)rr
T, I<
Cpo
S"
0 .. 000
8.. 1.111
13.320
15 ... 661
O.. OQO
UFHilTE
5 .. 223
1Z .. 104
11 .. 511
30 .. tt66
19 .. 180
18 .. 511
15~100
1& .. 601
18 .. 512
11 .. 300
23 .. 350
21 .. 353
19 .. 141
20.398
5
7
80.
1000
18 .. 580
19~ 580
20 .. 270
20 .. 800
Zl .. Z40
2l .. 600
30 .. 8)2
21 .. 854
3) .. 905
39 .. 123
23.360
24.85]
26D303
4l~181
27 .. 700
3' .. 6'"
H"'-H"'_
-<111f'
-UI .. Hl
-l .. 89'
-l .. !Ii~
-1..4315
0 ... 000
-128.965
-1.28 .. 8(10
0 .. 029
1.68'
-lla .. 1'iI6
-128 .. S09
3 .. 477
-l28m13Q
-u .... n
S .. 387
1.381
-121.676
9 .. 436
-126 .. 621
1l .. 5H
13 .. 611
-i26 .. 060
-125 .. 4>14
-1.1l~169
Shs.15
n.,l"
ZZ~3aG
11\00
1500
2Z~.30
.. 1 .. 804
22 .. 520
22.,510
22.,600
22 .. 600
21 ~600
1600
1100
1800
1900
2000
22 .. 6DO
.t
0.02 gibbS/IDOl
10 K
.6.Hmc
13.2 t 5 kcal/mol
He.at of Formation
AGr'
lAc K.
-121..181
-lZ5 .. 106
-121.. 2'3
-111 .. 5U
INFIIUn
-U7 .. "3
-113...."
-UO .. C!I
15.. '56
'Z .. Ul
-106.461
-102.965
-99 .. 545
-96 .. 19)
-92 ... 906
-123 .. 101
50~35S
20 .. 218
22 .. 515
24 .. 163
-126 .. 293
-125 .. 733
-13 .. 37t
-aO.200
-16.'2'
51.,810
53 .. 119
31<1iow'24
27 .. 018
-125 .. 169
:55~'5.
-1l .. 691
""
HI
55 .... 693
56 .. 852
29 .. 216
Jl .. 536
-iZ4.60<Iio
36.951
37.905
38 .. 824
-70 .. 492
"'7.126
33 .. 796
36 .. 056
:!:
A!18 298 15 ::: 65.01: 0.5 kc:al/mol
31 .. 5".1
32~ 712
33 .. 8"
-124.M1
-123 .. 47'9
-122,,'21
= 18.51
'IlD :::; 1109
In ,.
U2.501
16 .. 138
q.>
Pervov et a.1.
have measured a heat of formation of -126.6::t0.3 }teal/mol by t!irect fluorine comlrl.lstion calorimetry.
view of the spread of values obtained from the equilibrium pressure and the emf data discussed below, we adopt t.Hf
2S8
(CuF ' c) :: -128.8%2 ked/mol.
Z
-64~U'9
-61 .. 014
In
Jellinek and Rudat (!.) a.nd Domange q) have measured equilibrium ~tial pressures for reactions of CuF (c) with hydrogen
2
.and with water, respectively. Koerber and De Vries (!!) and Skelton and Patterson (~) have derived t.Gr o fl'Om emf studies. Our
second and third law analyaes are as follows. using auxiliary data from the JANAF Thermochemical Tables
(~).
31 .. 17.
Source
JZol4)
21' .. 194
,uoon.
20 ... )04
Reaction*
(3.)
(~.>
4"
ARrha' kCl!Il/mol
2nd taw 3rd Law
No. of Point:s
22.6
20.8.t.O.6
573-723
23.3U.3
-3.91.2.0
-130.6t2
273-283
-1.9
-lO,SJ:0.4
-31.4
-126.6tli
(~.>
661-918
-132.1
-136.4
-5.S
-136.1I
HOIzoa
"A:
10 .. 066
9 .. 062
c:
' .. 114
D:
B:
1 .. 383
Eq
Cuf (c) + 1:!2(g) ~ Cute) -+ 2Hf(g)

2
curz(c) + H 0(8) ::: CuO(c) + 2Hf{g)
2
Cu(d + Hg F (c) = CuF (c) + 1Hg(l)
2 2
2
**
J:Io
....
""
::r:
-152.9
(~)
1.4.,011
U.,$20
t.Hfhs'"
kcal/mol
Drift
gibbs/mol
c:...
J:Io
.... 097
-}}gg----~~!r{~-----l:~ln----~~~-~-~a----~H:U~---:-~{-~:~-il----~!!~~---~--u!n!
1300
-128.1i. .t 2 kad/mol C u F
AHf 298 15 :;: -128.8 :t 2 ked/mol
t.Sf3 : :;
Cuf z
(CuF2)
GFW .. 101. 5142806
m
::D
ii:
on
Based on 3rd Law
::r:
Cu(c) + [2(&) ::: CuF (c)

2
6 .. 615
The evaluation of King et i!ll. (2.), lI.Hf 29B (Cur 2 ,c) ::: -130.2 kca1/mol. preceded the direct fluorination study of Pervov
et 301. (]) and is based mainly on the work of Domange (~.l And Koerber and De Vries (~). We place greater reliance on 'the direct:
fluorination work (~).
ii:
oJ:Io
r

The heat capacity is based on smoothed vall.les from. the unpublished low temperature medsurernent:s of Boo dnd S-rouc <.)
00-300 K) Ilnd the differential scanning calorimetric measurements of heat capacity by Ehlert (~)
(:lOO-710 K)'
Our graphical
35D-50D K ra.nge and arc in I!Igreement fr'OltI 520-700 K; our extrapolation to 1000 K yields 21.60 gibbs/mol compared to 22.4
gibbs/mol by Ehlert (~).
Boo and Stout (!!) show an anomaly in the heat capacit:y at: 70.90 K.
mol given by Boo and Stoui: (E.).
S'298" 18.51 gibbs/mol is bas~d on SlD ::: 0.009 gibbE/
.Ehlert and Wang (.!i) interpret their DTA
a heat of fusion of 13 2i2 keal/mol.

state transition.
"s indicating a solid state transition at 1065.110 1< and a melting
and lOCu0 -20Cu-70CuF

2
2
Based on the latter, and ignoring 'the 1065 K solid state transition, they calculo/!lte
We adopt Tm ::: 110910 K and l>Hm " 13.2.!.5 keel/mol and await confil."'ll'lation of the solid
Sublimation Data
i
ill
,
II
:'"
Ii'
6.
<
7.
!!
B.
9.
10.
c:
"tI
"tI
r
m
ii:
m
....
References
1.
2.
3.
14.
5.
en
See cur 2{g) table for details.
:D
......
:neasur-em~nts
They believe the observed 'transitions at 1028 K and 10LiO K are Cl!Iused by CU O-CuF
weight percent el.ltectics, respectively.
~"
sn
....
CO
CD
Melt.ing Data.
point I1t 1109::1:10 1<.
i!lID
r
joining and smoothing of the two data sets produces data which are 1 to 2\ lower than Ehlert's measurements (~) in the
V.
K.
L.
G.
W.
S. Pervov, V. Ya. Leonidov, L. I. Klyuev. and A. G. Huravina, Dok1. Akad. Nauk SSSR 2l1l, 1068 (1974).
Jellinck dod A. Rl.lda.t. Z. anol'g. allgem. Chern. 175. 281 (1928).
Domange, Compo rend. 20n, 239 (1935).
~
G. KoeI'her and T. De vrIes, J. Ivn. Chero. Soc. 711, 5006 (1952).
H. Skelton and J. W. Patterson, J. Less-Common"1!'"etals 31, 47 (1973).
H2 (ref st), 3-31-77; Cu(c}-;--Hf<g). 6-30-77; H20(S). 3-31-61; CuO(C). 9-30-77; Hg F (c),
2 2
3-31-62; Hg(O. 12-31-61. F2 (ref st), 6-31-77.
t. G. King, A. D. Mah, and L. B. Pankratz, "ThermOdynamic Properties cf Copper Ilnd its Inorganic Compounds. INCRA Series
on the Metallurgy of Copper, No.2," INCRA., New York, 1973.
W. O. J. Boo and J. W. Stout, The University of Chicago, personal communication, NOllrunber. 1977.
T. C. r.hler"t, Thermochim. Acta 21, III (1977).
T. C. Ehlert and J. S. Wang, J.-P-hys. Chern. ~, 2069 (1977).
June 30, 1966; Dec. 31, 1977
cu F 2
...
-...!
=:
II)
COPPE.R DIFLUORIDE (Cur )

2
(OPPER
DIFLUORIDE
(LIQUID)
CuF 1
(Cuf Z )
GFW=101.542806
(LIQUID)
Si9B,lS = 29.298 ked/mol

TID = HOg :t 10 K
Tb = 1948.9 1<
GFW :::
lO1.5~2a06
6Hfha.H =- _11S.600 ked/mol

AMm(l :: 13.:1 i 5 ked/mol
llHv o " 19.391 ked/mol.
Cu F
2
Heat of Formation
..
~
T, K
-------~~----~
Cp.
S"
-(G"-.....)rr
...
29.298
0 .. 000
-116.6000
-10&.529
19.553
19.39S
29.299
29.'H4
31 .. 185
0.029
l.681
) .. 417
-116.596
-H6.lD9
-10S.419
79.0Z.
-115 .. 930
-103~2JZ
"'5 .. ll2
32.6H
31; .. 141
35 .. 650
31.14,8
38 .. 614
5eU7
-115.. 11\16
-114",969
-lHh226
-1 ll .. 16.1.
-100. nit
16.692
-C';S.lUl'
-95.962
-93. 75 ...
-ifl.6Zl
)Q.695
18. SiJlO
38 .. 140
bOO
19 .. 580
700
.00
900
1000
20~270
4L.6019
44 .. 69Z
24.0ClO
24.000
l4.DOO
50.522
SlaOSl
H~1l7
47 .. 6'96
1~381
9.637
I.z.,OH
Ih4:'!1
-H2",SU
-105 .. 814
Sf. au
26.221,
the difference between
20.023
lZ00
1300
HOD
l500
2'1'$000
24.000
24.000
2+~OOO
51 .. "27
S'h348
61.126
62 .. 782
1tL .. 396
42 .. 1~
-H.9,?
,45~1S8
19 .. 2H
21eo)7
24,,037
26.4-J7
-110.9D5
-110 .. 149
-112.571
-.I.U.8n
-1!17.594
-85 .. 683
-83.731
-8i.696
U.90J
1600
,700
1800
24.000
24~OOO
M.)l!
65G tab
61 .. 158
46.. ]08
47 .. 412
48 .... 71
2&.8]7
HeZ31
33 .. 637
-111.150
-llO.~43
-1.09 .. 140
-79.706
-77.764
-75.862
lO.BU
9.997
9 .. 2U
('lOa
2200
.:300
HOO
24.000
HeGGa
24 .. 000
24.000
l4 .. 000
70 .. 658
'H.4U
!:2 .. 321
.. 0.837
-iCl.M)
-70.3&2
oIII3 .. 2:n
45 .. 637
-1.06.90\8
-106.256
-68.623
7.125
6081 '1
48.037
-105.565
-LO,..e76
l4~OOO
~b~-~ ----i~~ ~~~ ----~-:~-:-:-~ ----~~;t!~ -------!-::-~} ~ ---:: lSi! ~~~- -----~H;
11 .. '914
13.041
74.062
75 .. 042
53~Uq
54.047
'54 .. 867
50~417
The heat capacity is estim.ated from an average heat capacity of 8 gibbs/(mel of dtODlS} for several difluorides and
dichlorides. A gla.ss transition is assumed at 7~O K below which the heat capacity is that of the crystal.
The entropy is obtained in a manner analagous to that for the heat of formation.
Melting Data
See cur 2 Cd table for details .
22.7&6.
J_tO_O__ m__ ~~ .. QQg _____5'>.A..~U ____ ~2tQ}l _______l4.-JU.!m __ :lUI'~'A _____-_Q.~'l~!& _____ J-'.JI]_9A
2:~OO
4f1<:'1
HhOg-H298.15 for the crystal and the liquid.

2'9.298
~
~
LooKp
15.. 1.>61
15 .. 700
17.300
:I
The heat of formation at 298.15 K i6 calculated from that of 'the crystal by adding AHm
aGt'
.00
100
400
000
....
AHI"
,0.
ill:
1u:aII~
8"-If"_
15.95)
1" .04-
Vaporization Data
Tb is the calculated temperature at which the gibbs energy difference is zlI!!ro faT' the reaction CufZ(t) = CuF (g).
2
AHv<' is the difference in AHf O between gas a.nd liquid at Tb.
u.on
rn -------~{-!-~-
-66.891
-65 .. 201
-63.533
(")
:::t
~
lTl
6~'5'1
5.'31
50.. 55"
lTl
,..---t
June 30, 1956;
Dec. 31, 1977
( u
F2
AHa3 :: 180.5
COPPER
DIFLUORIDE
(IDEAL
GAS)
.... - - -
Cp
0
200
LO .. ]'53
lO.
300
400
SOD
0 .. 000
0 .. 000
INfiNiTe
9 .. 10.
1l .. <t6'il
52 .. "'1
,'.451
,3 .. 809
64 .. 8Z ..
63.809
11 .. <%81
61.. 880
12 .. 258
12 .. 143
61 .. 29.
61 .. 809
60\.270
70.0'0
.5 .. 163
U .. 257
900
13 .. 499
13 .. 515
16.251
71'.8:)5
79 .. 262
66 .. U6
67.228
68.247
69.226
70 .. 159
1100
1200
1300
L400
1500
11 .. 633
lli.682
13 .. 725
80 .. 558
al .. 7tf7
82 .. 843
11 .. 046
71 .. 889
72.690
1600
1100
1800
U.198
2400
2500
1600
2100
(')
::r
III
j:I
:D
J
~
:"
"...,.
-63 .. 315
-6) .. 396
-2.'lI!Il
-Z .. OU
~I .. QU
-61 .. 60)
O.. QOO
-63 .. 800
0 .. 021
1...Ut
-63 .. 804
72 .. 4'U
H .. lt'll
2 .. " '
3 .. 7!i04
5 .. 010
6 .. 0\0]
1 .. 1iif19
9 .. 102
10 .. 463
11 .. 82'
-63 .. 91t
-64 .. 144
-64 .. 660
-69 .. 260
-69 .. &23
-10 .. 36,
U .. 31S
-10.. 886
14-.. 014-
-H .. ]86
l.J.DOl
12 .. 011
-65 .. 053
-65 .. 272
-65 .. 513
-65 .. 1'86
[I.!:
,.
c:..
-71 .. 165
13 .. 761
813 .. 862
13.1t52
B .. B09
8"0 .. 813
H .. 178
15 .. 952
-6' .. 544
-12 .. 426
11 .. 21410 .. 552
a'.106
14~871
17&336
-12 .. 609
9 .. 918
1b .. 54-7
15 .. 53~
16 .. 168
18~12]
-69 .. 851
-70 .. 151
-1Z .. 111
9 .. 355
20& 116
21&515
-70 .. 441
-70 .. 760
-13 .. 0At4
.... 51
...... 02
24 .. 331
-71 .. 34fS
25 .. 149
27 .. 1.15
28 .. 60'9
30 .. 050
-71 .. 6:36
-71~'9U
-72~191
-73 .. 46'9
-12 .. 463
-73 .. !U6
-72 .. 126
80 .. 913
31 .. 500
32.951
-13 .. 551
-73 .. 510
-13 .. 59'
-72 .. 209
-69 .. 692
6 .. i13
5 ..956
5 .. 7"
5 .... '2
-67 .. 112
-64 .. 651
-62 .. 127
-59 .. 602
~l .. fJ16
4 .. 736
4 .. 415
4 ... 114
] .. 131
3 .. 564
-S'"h545
] .. 31i
-5.2.013
-\9 .. U8
3 .. 072
2 .. 8+6
2 .. 630
2 ....Z6
14.US
1;; .. 2.20
1;;.2'6
14 .. '314
14 .. 454
14 .. 535
14 .. 617
U~ 3~3
86 .. 100
--";i!~ij-
89 .. '509
9Q~U9
90 .. 802
91 ... 12
U .. OO1
16, .. 116
-69 .. 231;;
17.'923
78c464
78.9,87
19 .. 492
19 .. 981
92 .. 569
'93 .. 119
91 .. 652
80 .. 454-
81 .. 3S9
34 .. 423
9.~
31 .. 319
-145 .. Hl
95 .. 161
'95 .. 636
96 .. 0'99
96 .. 550
i6 .. 'il91
82&622
83 .. 022
83.411
83.791
84.16l
38 .. 868
.1,0.366
Sol .. en
-1;;5 .. 295
3600
15 .. 286
15 .. 341
91 ... Z0
97 .. 840
15 .. 405
"" .. 250
l't~
15 .. U9
i5 .. !HO
4100
15 .. 5'8
4200
UOO
4400
"DO
15 .. 602
4-600
4100
4S00
110
98 .. 651
99 .. 043
99&421
99 .. 802
15 .. 643
100~
15~680
15 .. 714
100 ... '5)0

100 .. 882
15 .. 1"
110
-12~916
-" -,,-.'-6"0"- --" "l~;~~b-----':ff'-oS: -- ---~n;nr-- --- -, ;...
14.. 936
15 .. 012
1.5 .. Q85
1.5 .. 155
15 .. 222
14~6'6
-72 .. 2l4
43.383
0\4 .. 902:
8"' .. SZIt
46 .. 421
84 .. 878
85 .. 225
85.56'
85 .. 896
H .. 959
49c;;<;.6
5J. .. 040
86.221
54 .. 142
55 .. 700
52 .. 568
86 .. 541)
86 .. 853
87.160
81 .. 461
'H .. 261
58 .. 828
60 .. 391
-1''5 .. 35$
-14'5 .. 421
-1.1t5 .. 495
-14'5 .. 576
-U5 .. 661
-1415 .. 751
-145 .. 858
-1."5 .. 965
-146 .. 080
-13 .. 255
-13 .. 339
-13 .. ""-0
-46 .. 94-0
-44 .. 400
-146~199
-41 .. '56
-H6 .. 326
-ioWJ .. 453
-146 .. 596
-39.. 3113
-)6.16D
-34-.208
-31 .. 653
-1"'6 . . '''0
101 .. 226
87 .. 156
61 .. 911
-146 .. 888
i5 .. 771t
A5 .. 799
UI1 .. 561
10)..89'9
63 .. ~7
65 .. 125
-lU .. O",
-11tl .. 200
-Z3~965
15 .. 821
15 .. 8"1
102 .. 225
88 .. 046
88 .. :332
U .. 612
88 .. 8!l17
66 .. 106
68 .. 2'0
-141 .. 362
-21 .. 396
-11t7 .. 52'il
-lB . '2'"
15 .. 158
15 .. llJ
102 .. 859
I. OJ .. 167
69 .. 815
71 .. "'61
-147 .. 69'9
-147.876
-16..2.-7
-13 .. 669
15 .. 885
1.5.. 195
lOl~'UO
89 .. 158
811J .. 425
89 .. 687
-141 .. 056
10] .. 761
1CM- .. 058
89 .. 945
90 .. 19'9
-11 .. 016
"8 .. ~99
104 .. 31t5
104 .. 627
IM .. 903
I.O! .. 115
90,,''''9
90 .. 695
90 .. 938
9L .. 177
91 .. 412
5500
15 .. 903
5'00
15 .. 9(18
5700
5800
15.912
1.5 .. 91.4
59(10
15 .. '915
15.'913
l(l2 .. 5~5
U!h"3
13 .. 0;;9
1 .... 63111
16~22S
71~811
19.410
81 .. 001
12 .. 592
84 .. 164
June 30, 1966.
-1U .. Z39
-HII .. ;;,U
-29.0113
-26 .. 531
-5 .. 9.0
,.
-1
625(1)
185t.5(l)
792(1)
""%
0004
1.(,.,9'5
13.85..
Uc90l
13 .. 951
14- .. 016
3100
3200
3300
3400
)500
6000
[4]
[9000J
[18000]
(2,t:.g]
" .. 1.04
56 .. ""9
29 .. 469
-MI "9
35 .. 897
.. 0.
"""6 .. 032
-66 .. 74'
-67 .. 421
24 .. 191
21 .. 4-40
18 .. 9ll
81& 791
82 .. 212
501)0
[,]
4WI .. 3'!112
-68 .. 672
9" .. 612
!5100
5200
5100
Cu F 2
kC411111.o1
I!.i
[2J[g]
UIFUIUE
140.662
7& .. JOJ
-68 .. 061
8se
;;'00
-63.31'
-'4.362
" ' .. Z52
-66.,011
~]
lAcK.
-641 .. 30'11
14 .. 719
-.000
aGt'
i cm- 1
Sta"Ce
-60\ .. UD
-12 .. ' "

-73 .. 235
-145 .. 192
>700
-;
H"-W_
2800
2900
3000
3800
]900
Electronic Levels &J\d QuantUJII Weights
U .. 199
10\; .. 514
1900
ioo.
-" -- n:,,-.-,,- 2200
BOD
AHfiss.15 :: -53.8 :t
Vibrational frequencies and Degeneracies
13 .. 052:
2100
dHf O ;:; -63.1j. :t 3 kcal/mol
4 ked/mol
~------~mw------_
13.226
100
'.0
-(G'-II"...)"
600
1000
!-
S"
:!:
Sha.ls :: [53.81 .t 0.5] gibbs/mol

Ground St.ate Quantum Weight::; [2]
GFW-IOl.542806
~---~
T. K
CuF 2
(CuF 2 )
GFW '" 101.5"2806
(IDEAL GAS)
COPPER DIFLUORIDE (CuF )

2
Point Group: C 2v
Ct
Bond Distance: Cu-F::; [1. 72] A
Bond Angle: r-Cu-F:: 165 t. So
1 .. 699
1 .. )82
i .. 234
1 .. 091
0.,9540
O.,el3
0 .. 696
0 .. 574
0.457
117
::D
i:
) &3 emS
(C) :. CuF (g). have. been measured by Kent et 051. (,!"

S97-l026 10 and by Ehlert: ",nd Wang (~. a7lJ2
2
ID05 K) by effusion cell-mass spectrometric techniques. Using JANAF data of l2-31-77 for CuF 2 (c), we derive 'the following by
Sublimation pressures. CuF
6Hs Z98 ' kcal/mol
Source
OJ
n
%
rn
i:
second and 'third law analysis:
5 .. 017
1 .. 531
[67.7132 x 10-
Heat of Fo:t1'll&tion
1 .. 6Z4
1 .. 215
6 .. 9J5
6 .. 690
6 .. 427
2 .. 231
2. . . .
1 .....
rn
IAIB1C
~nd
Law
3rd Law
Drift
gibbs/mol
' (c)
29S
kcalllr.ol
.~
No. of Points
897-1026
2S(a)
63.201'.0,50
62.74:!:0.17
-Q.5=.0.5
-66.1
-63.8
,i)
via cur;
874-1005
33(b)
65.821'.0.72
64.992.tO.33
-0.9.10.8
<.U
via CuP
811.!-1005
33(b)
65.92!G.67
65.0aS.tO.30
_0.91:0.7
(d)
Two data points eliminated by .." statistical test.
Cb)
One data point eliminated by a statistical
(c)
Based on the third l"w values.
,.
t.Hf
,.mr0004
rrn
sn
.....
We adopt t.li!29SCCuF2,g) := -63.8 J ked/mol.
CD
eo

The bond distance is taken from Brewer et al.
N
(3).
The bond distances for all of the tranition metal difluorides from
chromium through copper were estimatt!d to be the sam; with 'the assessment that an error of 0.5
would lead 'to an error of less
than 1 gibbs/mol in the entropy. The bond angle and vibrational frequencies are those del"ivl!!d by Hastie et a1. (~) from
infrared studies of matrix-isolated isotopic species. The electronic states and levels are assumed the same as those assigned
2
39
to CUCI (.). Principal moments of inertia are I ::; 18.5459 x 10- 39 , 1 8 :; 19.3I.!E9 x lO-~9, and Ie:= 0.1990 x 10g cm
A
Z
!!"
2.
T. C. EhleI't and J. S. Wang, J. Phys. Chl!!m.
L. Brewer, G. R. Somayajulu, and E. Bro!lckett. Chem. Rev. g. 111 (1963).

J. W. Hastie, R. H. H..."uge. and J, L. Margrave. High Temp. Sci. ~. 76 (969) and J. Chem. Soc. D 1969,1452 (1969).
S.
J. T. Hougen, G. E. Laroi. and T, C. James, J. Chern. Phys. ~, 1581 (961).
c:
"U
"U
rrn
i:
rn
References
1. R. A, Kent. J. D. McDonald. and J. L. M.argrave. J. Phys. Chem, 70,874 (l956).
3.
4.
en
z0004
2059 (1977).
0.-
0.2.15
-1U .. 622
-lU .. 8U
-1409.021
-3 .. 311
-D.. 7n
1 .. 119
-1"'9 .. 229
4 .. 484
-14',,"3
a.. OZ8
-o .. on
-o .. U~6
7 .. 090
-0 .. Z51!1
0 .. 129
Dec. 31, 1977
cu F2
SA
......
......
.....
i
.....
.....
..ii
o::r
if
:""
fiJ
'P
~
:~
-:
jo)
COP FER MONOXIDE (CuO)
COPPER
MONOXIDE
(CRYSTAL)
Gf'W
(CRYSTAL)
b.Hfl) :- -36.8 ! 0.5 kcal/mol
(uO
(uO)
5296.15
GFW=79.5454
:- 10.18
6Hf298.15 ,. ~37.3
0.1 gibbs/mol
1:
79.51154
CU 0
0.5 kcallmol
'fd :- 13'37 K
Heat of forma."tion
T. K
...
0
LOO
Cpo
0 .. 000
3.9'U
SO
0 .. 0.0.0
-(G~-tr. .)rr
8~316
6 .. 4'58
l1.729
11 .. 055
10 .. 180
10 .. 160
,eo
10 .. 125
10 .. 180
0
0
HaUl
lO .. Zt(s3
13.0318
15 .. 882
r.o
12 .. 114
12 .. 1t86
128751
18 ... 066
19.0'9&1
21.652
0
1000
12 .. 'lI88
13 .. 208
23 .. 161
240 .. 541
U .. 1H
2.. 335
IJ"-H"'_
INfiNITE
10 .. 097
.00
The heat of formation of CuO(c) has been investigated calorimetrically (both oxidation and reduction rea~tions) and
k<aJ/.....
~---oIb"/1m'----
10 .. 592
11 .. 401
12 .. 335
13 .. 292
14 .. 234
IS .. 1lt4
Uh016
-) .. 695
-1 .. 539
-0 .. 920
0 .. 000
-36 .. 761
-:U .. 1l2
-37 .. 321
-37 .. 300
~G"
-36 .. 761
-35 .. 036
-32 .. 85.
-30 .. 661
0 .. 019
1 .. 090
2 .. 240
-37 .. 29'9
-37 .. 118
-37 .. 007
-30 .. 626
-28 .. 417
-26 .. 246
3 ... 39
4 .. 672
-36 .. 812
-36 .. 606
-36 .. 39,*
-36~ 118
-35 .. 959
-24.. 111
-22 .. 011
S .. 9~
7 ... 221
6 .. 5]1
6HI"
Los Kp
22 .. "".
Source
22 .. 310
U .. 526
11 .. 472
(n
35 .. '903
-1 9 .. CJ.1It 1
-11 .. '91
-15 .. 877
4 .. 346
3 .. 410
-35cHl
-1.3 .... 0
2 .. 15'
9 .. 863
i].oUt.
25 .. 616
H:.. 850
uoo
-11~902
2 .. 168
-35 .. 529
26 .. 992
11 .. 641
1l .. 21~
13 .. 618
-9 .. 941
1 .. 6J'l
-35 .. 333
12 .. 586
13 .. 81428 .. 090
1& .. 408
noo
1;; 00 ~- --14~ 1'-66- -- - -29; n i - -- - i 9-..Y1Y --- - -fj; 911- - -----]-8..-i'if-- ---=7-:,ny -----GZ.13-
.41 .. 196
30 .. 093
19 .. e.35
15.381
1600
1100
1800
1900
Ua384
14 .. 569
14 .. 753
14 .. 931
15al19
31 .. 016
3l .. 8'H
3l .. 731
3l .. 5l~
34 .. 305
20e505
21 ~ 150
21 .. 710
22 .. 368
16 .. 816
18 ~ 26'\
1.9 .. 130
2l .. 21'lt
22.946
22 .. 111
loao
-38~
107
-5 .. 132
-:n .. 902
-3 .. 581
-1 .. 442
0 .. 4.9
-37 .. 680
0\43
0 .. 68']1
-31 .. 191
- ] 6 .. 92Z
2 .. 794
4 .. 4lI9.2
-0 .. 083
-0 .. 321
-0 .. 5J5
-]1 ..
OHr
0 ... 8J5
0 .. 115
Reaction.
(1)
Aq Calorim
(I>
Calorimetric
A
Calorimetric See Text
Calorimetric
A
''::')
1 .. 112
6.812
5."1
The more consistent
data leading to the ddopted v.!llue are summarized below.
INFINITE
16.5J'0
1200
1500
by extensive study of the Cu 0(c) '" 1/2 02(g) ::: 2 CuO(c) equilibrium by pressure and by emf measurement.
2
(5)
(S")
(:!:>
(8)
(~)
(10)
(II')
(IT)
(IT)
em
(IT)
Equil
emf
Equil
Equil
Equil
Equil
Equil
e!1!.f
emf
em.f
emf
Press
Press
Press
Press
Press
?t"es~
(16')
Press
eIf)
Equi) Press
Equil ~ess
(~~)
*A:
B;
C:
Temp. K
A
8
B
B
C
C
C
C
C
C
C
C
C
No. of Points"
297.9
1011-1156
845-1270
1223-1322
1189-1358
1193-1293
1047-1342
1026-1072
913-1271
892-1320
1023-1294
87Q-1170
993-1021
600-9bO
e73-1073
gibbs/mol
298 , kcal/mol
2nd l<lw
3rd law
31.15
30 .1hO. 2
291
195
29B.15
297.9
298
Dr-ift
b.Hf 29a """

-37.16
(Coarse grain CuO)

(Fine powder CuO)
(Codrse g.I"din CuO)
5
Equation
7
20
6
11
3
Equation
Equation
Equation
Equation
4
Equation
Equation
Cu(C>" H 00.) ,. CuO{C) ... H (g)

2
2
Cu(d'" 1/2 02(g) ::; CuO(c)
-33.81<0.31
-37.26
-32.S2!O.lB
-33.28!:0.06
-33.23:!:0.2B
-32.79tO.14
-SS.SO:!:0.37
-33.57
-33.53
-33.39
-31.1.37
_31.0.18.!:0.OS
-29.92
-40.06
~37.73:t0.43 -3.8'O.3
-37.38
-33.65tO.06
-33.68!:O.04
-33.68tO.04
-33.S9tO.17
-33.62-.!:O.Q7
-33.64
-33.58
-33.58
-3~.Oa
-34.12:t0.0
-34.30
-35.26
-D.U:O.O
-Q.9.!:O.1
_0.3'iO,0
_0.4:10.2
-0.7100.1
1.4.10.3
-0,6
-0.6
0.2
0.6
~O.l:ta.l
10.0
4. 9
-38. Qlj
-37.23!0.15
-38.72't0.30
-36.501:0.2
-38.591:0.35
-37.73
-37,38
-37.23
-37.21.0
-37.21.0
-37,25
-37.21
-37.22
-37,19
-37.19
-37.90
_37.46
-37.55
-39.03
uBased on third law where p05sible and lIHf'2ge{Cu:zD,c> ::: -40.S kcallmol
in Redction C.
Cu 0(c}" 1/2 02 (g) :: 2 0,JO(-:::)

2
Thomsen's data q) lli.!!y be reduced to the heat of reduction of CuO(c) with H2 by combining heats of reaction for CuO ..
H S0 , fe + H S0 , and Fe .. C\JS04(aq).
Wartenberg and Werth (!.) and Nunez et al. (~) have measured the direct heat of red'..lctioo
2 4
2 4
of euDed by H ; Mah et al. (1' and Nunez et a1. '::) have me.s~lJred the direct heat of oxidation of copper by 02'
Mllh et al. (~)
2
oht4ined a mixed Cu 0 and CuD product and used AHr
= -33.6J:t0.05 kcal/mol for the equilibrium reaction Cu 2 0(c) ... 112 2(g) ::
2
298
2 CuO{c) to resolve their results int'o lIHf29S'CuO,c) .snd l.Hf
(Cu 0,c).
From the lI'lasur-ement of the reduction of coarse ",od
298
2
fine Cu.O(c), Nunez ct aI. (~) conclude that llHf o of the copper oxides is influenced by material history, state of subdivision,
/lnd non-stoichiometry.
Eliminating three studies (~,
!2..
and
from our third law analysis because of large drift and poor 2nd !!Inci 3rd law
We adopt dHf 298 (CuO,c) :- _37.3:1:0.5 kcal/mol.
Heat Capacity and EntI'opy

The .!l.dopted values are bilsed on the low temperature heat: cap4cities by Hu. and Johnston (19) (15-297 K) and the high
(l' (1.410~1400
(20) and the !PTS-S9 temper-attire scale (21).

Ka.-;netic :neasurements of O' Keefe and Sto;:;;
K).
Changes are made where appropriate to-:;:djust to the 1975 atomic weights
A small anomaly in the heat capacity is observed in 'the 210~230 K rgion.
(~..V
n,nd neutron diffr6ction studies of BI'ockhouse (Q) suggest that this is a Neel
point associated with antiferromagnetism.

The entropy is Obtained from the adopted heat capacities based on a T3 extrapolation to obtain 5
15 : :
0.016 gibbs/mol.
Decomposition ndta
Td '" 1397 K is the calculated 'temperature at which the Gibbs eneI'gy difference is zero for the reac'tion 2 CuO(d
Cu O(C)+lJ2 DZ(gL
Z
References
~otJlSen, "Thermochemishe Untersuchungll.'!n." Vol. I, III. Barth, Leipzig, le83.
2. H. von Wartenberg and H. Wer'th. Z. Electrochem. 38, 51 (932).
3. A. D. Mah. L. B. Pankratz, W. W. Weller, and E. G. King, U. S. Bur. Mines RI 7026, 1967,
l<.
L. Nunez, G. Pilcher, and H. A. Skinner, J. Chem. Thermodyn. 1, 31 (1969).
5. D. Balesdent. Compt. rend. 240, 760 (l9SS).
6. G. B. Sarbi, Gazz. Chim. ItaI:'" lOa, 64 (1970).
7,
Ii, W. foote and E. K. Smith, J . P.m. Chem. Soc. 30, 13ljlj (1908),
B.
H. S. Roberts and F. H. Smyth, J. Am. C11em. Soc:-l<3, J061 0.921); 42, 25B2 (H20).
9.
F. Beckel', Dissertation, Darmstadt', 1927; cf. L. !Ohler, and N. Jocnum J Z. physik. Chern. 167A. 169 (19.33>10.
P. Assayag. Ann. chim. (hris) 12. 637 (955).
11. A. H. GaClalla, 101. F. Ford, and To Whit'e, Trans. Brit. CeriW!. Soc. 62, 45 (1963).
12.
L. R. Bidwell. J. Electrochem,. Soc. 114, 30 (1967).
13. G. G. Chare"tte and S. N. fl~ngaB, J.~ectrocheJl1. Soc. 115, 796 (196B).
110.
K. Hochgtschwender- and T. R. Ingraham. Z. Er7.bergbau MetaDheuttenJl\. 21. 58 (l9SS).
i~: ~: ~~~i:dO~4~~$~~O~~'G~~e~~:;;~~i~~~: ~~:'Ai~~M(~~~: ~~;t.~Ini~~ ~~~~)petro1.
June 30, 1966;
Dec. 31, 1977
17.
18.
19.
20.
21.
22.
23.
::E:
~
m
m
-I
JiP
!!)
agreemen't. the average of the cleven ret"..aining studies is -37.32 kcal/rno1.
temperature enthalpies by Hah et al.
2112.
Eng.)
822 (lqsS).
E. K. Kazenas. O. M. Chhhikov, and Yu. V. Tsetkov, Izv, Akad. Nauk SSSR. Metal 1969, 60 <l969r.V. M. Shchedrin. A. A. Telegin. V. N. Vas'kiI) and r. S. Kulikov. Deposited Pub1:-vrNITI 6G9(J-73 097 3 J.
J. Hu and. H. L. Johnst.on. J. Am. Chelll. Soc. 75, 2471 (1953).
CU 0
IUPAC CoJb1nission on Atomic Weights. Pure AppI:" Chem. 1.17. 75 (1976).
The International Practiclll Temperature Scale of 1'96S-;-Hetrologia .. 35 (1969); T. B. Dougla.s. J. ReS. Nat. Bur. Stand. 7SA,
451 (196$).
H. O'Keefe a..nd F. S. Stone, Phys. CheJn. Solids 23, 261 (1962).
B, N.Broc:khouse , Phys. Rev. ~, 781 (l9SIl.).
-
COPPER MONOXIDE (CuO)
COPPER
MONOXIDE
( [ 0 EAL
GAS)
T. I<
Cp"
0 .. 000
10.
2
7 .. 542
------ -S"
0 00 000
41'.l09
-(;"-11". .)11'
iNFINITE
"8
56.04'9
8 .. 535
56 .. 102
56 .. 04'
... 700
' .. 802
5' .. 581
60 .. 535
56~n6
8 .. 810
62 .. 146
51 .. 750
8 .. 920
8 .. 958
8 .. 98a
61 .. '17
1000
9 .. 014
nOD
9 .. 037
9 .. 057
66.3
(IDEAL GAS)
S!Z9S.15 '" 56.05
1:
lIHq ::: 73.1 .t 10 kca.l/mo1

b.Hf~98.15
0.2 gibbS/IDOl
.I.3DO
l'i00
1500
16(:0
1700
1800
1900
2000
9 .. 21)8
9 .. 225
9 .. 244
9 .. 264
9 .. 215
2500
2800
,.00
2900
HOO
3200
]300
noD
3500
noD
HOD
180D
,."
::r
(')
::r
II
:1
::u
,
It
:'"
C
III
<
Ii!-
...
9 .. 127
9 .. lit3
9 .. 159
9 .. 115
9 .. 1'91
21DO
2600
'<
9 .. 094
9 .. Hl
2200
2300
2400
2700
tjo .. 016
5Z .. 698
H'"-H"_
-2 .. 330
-1 .. 62l
... 0.125
0 .. 000
4H1"
1'3 .. 104
.ti' cm-
Los I<p
x2 n1l2
73.100\
INFINnE
-1'4 ....0
-1'4 ......2
-41 .. 4M
A 2 r.+
n .. nl
16492.4
'6 .. 114
6]. ... "6
- ..... 163
-l....] '
-2.... 5
2
C 0
18611.~
2 .. 631
3 .. 521
4 .. 42J.
72 .. 7409
Jl .. OO7
61 ... ~41
72 .. 887
59.. 1.n
56"a5'
A'2z:+
15531.9
21103.7
E2Asn
." .. 711
65 .. 767
66.. 116
St.ass
60 .. 497
6 .. 219
67 .. 516
61 .. 102
61 .. 615
7 .. 121
8 .. 026
8.9]3
5 .. 31.8
72 .. 593
12 .. 419
12 .. 22"
54 .. 59,
52.""
50.Ul
-1l .. 5'U
.... U .. 752
-14 ..91.6
-U .. 7U
-10.95'
'1 .. 363
6'9 .. 089
6'.162
10 .. 390
2
G C
23898
1 .. 626
- .... 1ft'
-J .. 722
-3 .. 340
of the equilibrium reaction CuO{g) + l\1iCg) = Cu(g) .. NiD(g) (1611 - 1828 K) by Smoes ct &1. (J). Auxiliary data (, .!' are used
in the analysis. Also consider-cd in the evaluation al:'e: the unpublished but quoted (~. and others) value of R, p, But'ns. DO '"
13 .. 492
66 .. 819
3" .. 16G
64 .. 'ii68
14.. 409
66~50.
3Z .. lSlt
65 .. 359
15 .. 327
66 .. 187
3Q.... 56'
13 .. 471
1l .. 900
65 .. 735
28.192
27.034
66 .. "4"
66 .. 780
67 .. 10S
16..247
17 .. 169
18 .. 092
1' .. 011
1' .. '45
M .. 810
65 .. S52
H .. 3H
65 .. 232
64~'12
2' .. 290
U .. 560
6 .... 591
21 .. 144
67 .. 419
20.. S75
6 .... 271
6)..950
63 .. 62'9
20.).40
-1
18..'"9
ll.160
-1.493
-1 .. 109
-1 .. 243
-1 .. 265
18 .. 226
-1 .. 215
19.09.
19 .. 912
-1.,)0",
-1 .. 323
ZO .. 851
-l .. MO
-1 .. 351
9 ....6 ..
9 .. 504
9 .. 548
9 .. 595
9 .. 644
neon
71.,398
71 .. 691
11' .. 977
68 .. 850
6'.,113
69 .. 168
6' .. 611
61il.860
25 .. 565
26 .. 513
9 .. 100
9 .. 757
9 .. 818
78e528
18 .. 715
10~091
30 .. 352
31 .. 325
78 .. 256
1'9 .. 0'56
19 .. 312
9 .. 950
7' .. 563
to. 021
1'9 .. 809
1110 .. 052
68 .. 303
10 .. 32'
70 .. 555
70 .. 776
10 .. 993
71 .. 205
71 .. 413
11 .. 616
.. 300
10 .. 110
80 .. 29Q
10 .. 249
10 .. 525
n .. 816
45QO
10 .. 310
80 .. 756
12 .. 012
....
10 .. 413
10 .. 4'91
10 .. 513
10 .. 610
10 .. 758
10 .. 984
11 .. 20'9
'1 .. 431
1111 .. 650
1111 .. 866
!HOO
'200
5300
10 .. 847
10 .. 9:16
I!JZ .. 080
HOD
5500
B .. ll4
11 .. 203
5600
11.291
1113 .. 115
SHe
5800
5900
6000
]'5 .. '8ft
" .. llS
604 .. 560
11 .. 022
4U10
5000
Heat of formation
7l .. 533
1'2 .. 056
72 .. 551
9 .. 8'2
4600
.. 700
<\>800
-5 .. 167
11 .. 663
lZ .. 571
68 .. S61
10 .. 094
H .. 12,
63.689
14.,181
4Z00
61 .. 4-45
72 .. 205
72 .. 394
72.560
72.163
12~9"3
21 .. 801
22 .. 7+2
23 .. 619
24.620
27 .. 1t66
28 .. 423
29 .. 385
)2 .. 304
33 .. 289
34 .. 280
35 ... 279
36.215
37 .. ,298
38 .. 319
39 .. 348
"0.. 385
Us 4130
"2 .....
43.5>47
..../t .. 6U
61 .. 133
-8~"'O4
-8~53'"
- ' .. 521
-lO~341
23 .. 522
24 .. ./t2]
25 .. 329
26 .. 241
-1 .. 374
-1 .. 31.
-1.,...aS
-1 .. 419
-1 .. '\34
-10~559
21.15'9
-l .. MI
-10 .. 780
28 .. 011
-11 .. 00-\
29 .. 009
2'9 .. ,",2
JO .. UlO
-1.,461
-1 .. 414
--1 .. 417
-1 .. 5000
-9 .. 717
-9 .. '19
-LO .. 128
-1l .. Z29
-11 ... 55
-11 .. 682
-11 .. 908
:51.82"
-12 .. U2
:33 .. 725
-12 .. )55
],4 .. 61)
-l2 .. 516
3'.. ~
-l .. !1Z
-1 .. 524
-1 .. 53.
-I .. '."
-1 .. SSe
-lZ .. 193
-13 .. Q08
-13 .. 221
J6 .. 612
-1 .. 56'
47 .. 886
13 .. 635
73 .. 802
48 .. 9'93
-13"'H9
50 .. 109
-13 .. 635
-13 .. 837
U .. 378
13 .. 966
''''.129
51 .. 233
85 .. 316
52 .. )67
-14 .. 016
11 .. 464
13 .. 514
74 .. 289
1113 .. 111
H .. 441
1"' .. 603
53 .. 509
S1 .. 659
-H .. 211
H .. 54fl1
ll .. 612
U .. 906
Sept. lO, 1966;
55 .. 818
June )0, 1910;
-140 .. 421
-14 .. 620
12 .. 112
n .. '13
3' .. 556
39 .. " ,
40.518
4l .. SQ4
42 ....".
41 .. "',
"'4 .. 4&6
"' .. 416
Be
The adopted llHf
62.7~3
1
WeXe '" 4.43 cm0,0046 cm- l
~
640.14 cm- l
0.41.!454 cm- 1
298
DO'
-1",580
-1 .. 390
-1 .. 600
-1 .. 610
(~).
the linear BiI'ge-Sponer extrapolation of the ground
00
Smoes et a1.
Burns
(~).
Ma.ck et a1.
<:1.),
66.3
Equilibrium
Mass spec.
(~).
Transpiration (1273 10
Linear Birge-Sponer
Modified Linear Birge-Sponcr
6Hf 298
m
r
73,2
62.7!:3
76,
80.2
59.02
55.2
74,2
61.0:=12
78.5t.l2
8~3
Hack et 41. (.) report measurements at 873, 1073, and 1173 K which lead to higher dissociation energies.
of the meaSurements ,md the suspect nature of the analytical measurement recognized by the authors. the
Because of the 5cat'ter
03
value of SO. 7
Heat Capacity and EntI'Opy

The molecular constants and electronic levels are taken from. the work of Appelblad and La.gerqvist
a1. (!Q,), and Lefebvre et al.
(ll).
(7..,
~. ~).
....
,.,
Lefebvre et
The spectrum of CuO is complex and t:he~ .!Ire 111most certainly excited states miSSing among
(~); in fact some doubt. still exists that the X2TIi s'tate is really the ground state (~) I!Il'though the
absence of esr signals in the ma.'tl"ix isolation s'tudy of Thompson et al. (.!1) sUP'Port:s this assignment,
Because of the uncertain
those already analyzed
and incomplete spectral analYSis, we choose to calcul<'lte the thermodynamic functions with first-order anharmonic corrections
assuming the ground-state vibrational-rotational constants fot' all sta1:es.
m
!b
1.0
CD
kcal/mol is discounted.
Use of 'the actual cor.stants for each sta'tc increases
en
c:
"tlI
"tlI
r
m
i:
:z
the entropy at 6000 K by 0.045 gibbs/mol.
-I
References
1.
S. Smoes, F, Handy, A. Vander Auwera-l".ahieu. and J. Drowart. Bull, Soc. Chim. Belg. 81, ~5 (1972).
2.
JANAf Thermochemica.l Tables:
3.
A. D, Mah atld L. B. Pankre:tz, U, S. Sur, Mines Bull. 668, 1976.
-1 .. 629
4.
G. J. Cheetham and R. f. Barro~1 in "Advances in High Temperature ChemistI'y." Vol. 1, L. Eyring, Ed Academic Press. New
York, 1967. pp. 7 _ 41.
5.
6.
E. Hack, G. O. Ostet"hof, and H. M. Kramer, J. Amer. Chern. Soc. ~. 617 (19;>3).

D. L. Hildenbrand in "Advances in High Temper-ature Chen'>istry," VoL 1, L. Eyring, Ed., Academic Press, New York, 1967,
pp 1'93 - 217; D. L. Hildenbrand and E. Murad, J. Chern. Phys. ~, e07 (1969).
Dec.::n. 1977
::r:
n
)0
kcal/mol
Source
-1 .. 620
-1 .. 639
-1 .. 643
-1 .. 651
i:
oo
i:
(~).
NHg). 12-31-76; Cueg}, 6-31-78; O{g), 3-31-77; CuO(c), 11-31-71.
Lagerqvist, Phys. Sct".
!.2..,
7.
O. Appelb1ad and A.
8.
O. Appelblad and A. Lagerqvist, Can. J. Phys.
9.
O. Appelblad and A. Lagerqvist, Phys. SCI'. ~, 275 (976).
10.
11.
y,
5"
12,
K. R. Thompson, W. C. Easlye, and L. B. Knight, J. Phys. Chern.
....
and the linear Birge-Sponer extrapolation corrected for the ionic char-deter of CuO according to Hildenbrand
:'
::r:
!'e = 1. 721.!6 A
'" 73.2J;lO kca1/mol comes from our thi'!'d law analysis of the Indss-spectrometric Knudsen cell measurements
kC411mol. the 5ublirn.e:tion pressure measurement of Mask e't al,
state to obtain
-I
o :: 1
::z:I
~693
U .. 6.11
13 .. 466
.fh78e
-2 .. 1.5
-1 .. 910
21 .. 736
45B699
82 .. 292
I!Il .. SOl
82 .. 101
82 .. 913
l6.710
16 .. '00
-2 .. 996
-2 .. 636
-2 .. 403
-8 .. 61'11
-8 .. 824
-8 .. 984
- ' .. 154
-Iil .. 314
73 .. 120
73 .. 294
11 .. 025
-.......,
-1 ... ]]1
lC .. 979
61 .. 723
68&Oll
..
-5 .. 78Z
w.
- ..... 335
9 .. 841
75 .. 083
"1'1
39 .. 681
u .. s
-9.. 52'
lO .. 151
1" .. 104
)0
:z
)0
21594,0
1t1.943
.5.760\
1t3 ... 606
62 .. 1'33
66 .. 0<:;16
c...
21222
72 .. 018
71 .. 112
71 .. 51)
68 .. 061
67 .. 757
61~221
3900
... 000
.....
62~211
Ii
'277.0
10..".
66 .. as,
58 .. 478
59 .. 18"\
312
.... 4'0
13 .. UO
51 .. 027
4G1"
2
X 1I
U .. 2n
"' .. .200
1] ... 307
0 .. 016
0 .. 818
1 ... 154
75 .. 448
15 .. 799
14, .. 1)'9
16 .. 461!1
9 .. 30'9
9 .. 335
9 .. 363
9 .. 394
ge ... 21
CU 0
::: 13.2 .t 10 kcal/lDlOl

State
M2nJ/2
12QO
GFW ::: 19.5I+SIf
10 kc.al/mol
:!:
GFW a 79.5454
6J .. <H5
56 .. 8Z1
'6 .. 049
7.0
CuO
(CuO)
1 .. 245
1!I .. 531
'0.
DO ..
CU 0
307 (1971;).
21..
2221 (1975),
Lefebvre, B. Pinchernel. and R, Bacis. Can. J. Phys. ~, 735 (19'16),

Y. Lefebvre, 3. Pinchemel. and J. Sc:hamps, J. Mol. Spectrosc, .!.. 81 (1977).
22,
49 (1973),
10
.....
.....
..........
""
;J
~
DICOPPER MONOXIDE (Cu 0)

2
(CRYSTAL)
GfW '" 143.0914
It.HfO ::
DICOPPER
MONOXIDE
(CU20)
GFW=143. 09"14
(CRYSTAL)
:Ill
12-
.......
:z
p
...
II;)
.t
Cu 2 0
0.5 ked/mol
AHm" :: 15.48 t 0.15 kca1/mo1
Heat of Formation
J<
ft.Hf298.l5 :: ~lia.e
S298.15 :::- 22.07 :t 0.08 gibb5/mol

Tm :: 1515.7 K
CuZO
-40.4 1 G. 5 k:cal/mol
The heat of formation of CUZO(c) has been inve.stigatcd calorimetrically (both oxidation and reduction reactions) and the
~---,.u.o.JmoI----
T, K
-;,,-II"..)rr
Loa itp
AGr
S'
100
ZOO
298
0 .. 000
9.0\41
12 .. 115
14 .. 948
0 .. 000
8 .. 865
16 .. 526
22 .. 075
INfINITE
33 .. 822
21.311
22 .. 015
-3 .. 011
-2 .. 496
-1 .. 311.
0 .. 000
-ItO .. ]lO
-40 .. 531
-40 .. 717
-40 .. 800
-40..310
-,......
-]1 .. 1.31.
-'5 .. 350
lNfINIU
'4.. 945
4O .. 5J5
25 .. 912
lOa
400
500
1 .... 971
16 .. 178
16.951
2Zo 161
26.651
30 .. 354
lZ .. 0 15
22 .. 679
23 .. 8'5S
0 .. 02'
1 .. 591
3., 24'9
-"0 .. 801
-\0 .. 71"
-40 .. He
-:55 .. 316
-33 .. 481
-11 .. 611.
2' .. 121
..... 291
U .. "3
600
100
aOo
900
1000
17 .. 555
UII .. OBQ
lI!II .. 563
111 .. 999
l'il .. <U8
33 .. 499
36.. 21\6
38 .. 692
40 .. 904
"-2.1127
2'> .. 207
26 .. 592
21 .. 954
19 .. Z7Z
30 .. 53&
4 .. '916
6. nil
8 .. 590
10 .. 469
12 .. 389
-40 .. 621
-<etO .. 506
-40 .. 31'0
-40 .. 231
-"0 .. 018
-29.. 110
"28 .. 081
-26.322
-2.4.. 515
-22 .. 143
10.... 0
1 .. 769
1 .. 191
, .. 96'
IlOO
19 .. 930
1200
20 .. 581
1300
21 .. 31)
1400
22 .. 106
1500
2Z.9U
.. --- ... ~ ._-.
1bOO
23 .. 1812
1700
24 .. 108
1800
25 .. 624
1900
26 .. 557
2000
27 .. S02
4"' .. 800
" .. 561
~ ..,z;n
31 .. 150
32.912
)"'.026
35 .. 099
36.134
1'1 .. 355
16 .. 380
18 .. ,,",4
20.. 68&4
22.896
-.39 .. no
-)9 .. 751
-39 .. 581
-45 .. U8
-45 .. 441
-21 .. 126
-1.9 .. 426
-1l .. 740
-1.5 .. l n
-13 .. 7<\,
.... 1.7
3 .. 5"
2 ...e.z
.l .. u r
2.003
52 .. 9C17
54 .. 311
:!l .. 136
-ft5 .. U2
-4 .... 697
-1l .. 641
-9.. 567
'55 .. 815
39.051
319 .. 910
25 .. 230\
27.660
30.116
32...185
35.",88
--
4., .
e~5
Am"
oxidation reaction 2 Cu(c) "'" 112 02(g) :: CUZO(c) has been studied extensively by pressure and by ern! measurement.
Cp"
YO-IF..
....
It"HZ
51 .. 199
--- ---------- ---- --- ------------ ------ ------- ----- ---- ----. --- ----~
57 .. 226
58 ... 612
38.107
~ .. e68
-"4 .. 195
-41 .. 603
-42 .. 920
1 .. "11
l .. no
-l .. ,U
0 .. 912
-5 .. 493
-3 ... 504
0 .. 612
0 .. 383
consistent data leading to the adopted value are summariz.ed below.
llfu.
Source.
Mi!thod
(lD")
AqCdoria.
Calorimetric
Calorimetric
Aq emf
Aq emf
Aq emf
Equil Press
emf '0'5. Fe/FexO
Fused Salt emf
emf
emf
e.m
Equil Press
Equil Press
ern.!
emf
(IT)
emf
emf
(1)
(~)
(3)
(4")
(5"">
(tD
(7")
on
en
(fO)
(IT)
(rn
ern
eN)
erS">
eTI)
(20)
(IT)
*A:
A
See Tert
A
A
A
B
B
B
B
B
B
B
B
B
B
B
B
B
B
B
:2 Cu(c) ... H 0o..) :::- Cu 0(c)

2
-I-
Points
291
298.15
297.90
273 - 318
298 - 318
288 - 308
1011 - 1156
1073 - 1323
997
1100 - 1200
973 - lZ73
892 - 1320
12QO - 1420
1280 - 1450
973 - 1373
845 - 1270
976
1234
1073 - 1273
1013 - 1,21.>3
973 - 1273
1173 - 1355
Equil Press
emf
emf
(I9)
React-ionl!
H (g)
2
B:
2nd
298
, kc"l/mol
3rd Law
~w
Drift
gibbs/mol
27.61
26.93
5
7
3
5
I<
27.47 t
29.97 .t
29.S" :t
-35.79
-42.29.t.
0.04
0.38
0.73
0.86
0.59
1
2
Eqn
Eqn
Ego
Eqn
Eqo
Eqn
Eqn
Eqn
Eqn
Eqn
Egn
-60.17
-41.10
-40.75
-33.37
-36.82
-41.93
-40.83
-39.84
-41. 07
-43.07
-42.62
-40.71
2 Cu(c)
27.58tO.02
28.02!O.l'4
28.25!:0.10
-41.55.10.66
-40.96!:0.23
-41.12
-39.7H2.03
-40.75
- ... 0.77
-40.30
-40.24
-41.01
-liO.se
-14.0.59
-39.12
-43.86
-41.23
-40.90
+ 0.5 02(g) :: CU20(c)
0.4::10.1
-6.4::t1.3
-4.312.5
-5.HO.8
l.UO.S
14.3
0.31
-0.01
5.1.4
5.0
1.1.0
-0.1
-0.7
1. 7
1.4
1.2
-0.2
AHr 29S
..
The more
kca1/mol
-40.70
-40.83 ~
-41.39 ~
-40.74
-40.30
-40.Q6
-41.55
-40.96
-41. 72
-39.77
-40.75
-1.40.77
-40.30
-1.40.14
-lJ.1,01
-lJ.0.88
-lJ.0.59
-39.12
-1.03.86
-lI1.23
-100.90
"Based on thrid law values where po!>sible
Thomsen (.!) obtained t..Hf298 values of -40180, -40.87, and _Ill. 51 kcal/mol from aqueous calorimetry using three different
He favored the first path which is recalculated by combination of the heats of reaction of Cu 0 ... H2S0~, Fe t H2 S0 4 , and
2
Fe t CuSo 4 (aq) to yield the heat of reduc'tion of Cu 0 with liZ'
Nunez et al. (~) measured the direct heat of reduction of Cu 2 0
2
by H they conclude tha't the heats of fo['mation of the copper oxides dre influenced by matcrial history, state of subdivision,
2
, buty they obtained. a mix: product:
and non-stoichiometry. Mah et al. (~) measured the direct heat of oxidation of copper by
2
of CuZO and CuO and used AHr2sS ':: _B.63.t0.OS kcal/mol for the equilibrium reaction Cu 0(c) "'" 112 02(g) :: :2 CuO(c) to resolve
2
their results in"to lIHf
(CI..l 0,c) and 6Hf
(CuO.c).
The overall average from our third. laW" analyses is _40.82 kcal/rr:ol;
29B 2
29S
without the three outlier (l.!!.. ll. !1) the average is 40. 8i; the average of the six da.ta sets with an absolute drift less than
paths.
1 is -40.71.
We adopt 6Hf
29a CCu 2 0.c)
:: -40.8:!:O.5 kCd1/n:ol.
The heat capacities are smoothed values adopted from a consideration of the work of Gregor (2.8-21 K)(~), Hu and Johnston
(23) above 120 K.
-
Ad] ustmen t
(52-296 K, 406-1464 K)(~)'

i~
The data of Mah et al.
(~.>
are favored over "that of Hu and Johnston
made to the IPTS-5B tempe;'Bture scale (24).
The entropy is based on a T3 extrapolation to obtain 5
2. 9
'" 0.0015 ;ibbs/mol.
Hel ting Data

For details. see CU 0 (t).
2
Refe['ences
1.
2.
3.
4.
5.
6.
7.
8.
9.
10.
II.
12.
13.
14.
15.
lS.
June. 3D, 1966;
Dec. 31, 1977
I?
lS.
19.
20.
21.
n.
23.
24.
,..
::E:
(I)
rn
rn
....,..
r
Heat Cap,,"city and Entropy

(15-300 K) (~), and Mall et alo
(')
J. Thomsen, "Thermochemische Untersuchungen." Vol III, Barth, Leipzig.

70:?6, 1967.
A. D. Nab, L. B. Pankratz. W. W. Weller. and E. C. King, U. S. Bur. Hines
L. Nunez. G. Pilcher, and 1-1. A. Skinner. J. Chem. Thermodyn. 1, 31 (1959).
f. Ishakawa and C. Kimura, "Sexagint, Yikichi Osaka," pp. 255=69. Chem. Inst. Kyoto Imp. Univ., J(voto, Japan, 1927, cf.
M. Randall, R. F. Nielsen, and G. H. West, Tnd. Eng. Chem. 23, 388 UgH),
.
C. G. Maier, J. Am. Chern. Soc. 51, 194 (929).
1. A. Makolkin. J. F'hys. Chelf.. nJ.S.S.R.) 16, 13 (1942); cf. Chern. Abs. 37, 26 1.1 (1943"
D. Balesdent. Coopt. rend. 240, 760,1$8411955).
K. Kh.l.kko1a and C. Wagn~~l'. ;r.-E1.ectrochem. Soc. 104, 379 (l9S7).
D. G. Hill. B. Porter. and A. S. Gillespie, Jr.,-r. Electrochem. Soc. 105, 40B (1958)
T. C. WildeI', Trans. Met. Soc. AINE 236, 1035 (1966).
r. E. Rizzo, L. R. Bidwell, and D. F:-t"rank, Trans. Met:. Soc. AIME 239. 593 (1967).
G. G. Charette and S. W. flengas. J. Electrochem. Soc. 115. 796 (19m.
K. Kodcra, I. KU5Ufl.oki, and S. Shinkichi. Bull. Chern. Soc. Jap. Ill, 1039 (1968).
E. K. Kazenas, D. M. Chizhikov, and Yu. V. Tsetkov, Iz.v. Mad. Nauk SSSR, Metal 1969, 60 (1969>.
J. Moriyama, ~. Sato, H. ASdo, and Z. Kozuka., Hem. LiC. Eng., Kyoto Uni .... 31 (Pt"""'lT; 253 (1969).
G. B. Barbi, Gazz. Chim. 1ta1. lOa, 64 (1970).
S. C. Shaefer., U. S. Nat. Tech. mIoI'm. Servo PB Rep. No. 203731 (avail. NITS), 14 pp. (971).
A. A. Slobodyanyak, Yu. D. Tret'Ydk.ov, ~nd A. r. Bessonov; Russ. J. F'hys. Chern. 45, 1065 (1971).
V. M. Shchedrin, A. A. Telegin. V. N. V",s'kin, .!l,nd 1. S. Kalikov, Deposited Publ:-YINl7'r 6590-73 (19 7 3).
Z. Moses, K. Fitzner, an dW, Zakuiski, Bull. Acad. Pol. Sci., Ser. Sci. Tech. 23, 2113 (1975).
N. Kemah', I. Katayama, a.nd Z. Kozuka, Nippon Kinz.oka Gakkaishi 41, 803 (1977)-;CU 2
L. V. Gregor, J. Phys. Chern. 66, 1645 (1962).
J. Hu and H. L. Johns'ton. J. Am. Chern. Soc. 73, 4550 (1951).
The International Practialc Temperature Scaleof 1968, Metrologia 5, 3S (1969); T. B. Douglas, J. Res. Nat. Bur. Stand.
73A, 451 (1969).
-
DlCOPPER MONOXIDE (CU 0)

2
DICO"PER
KONOXIDE
(CU20)
( II g U I D)
GFW-143,0914
(LIQUID)
QFW
S29S.l5 >; 31.060 gibbs/lIDOl

Til =: 1516.1 K
CU20
>;
lIf3.0914
::!g:'it:8-:S~:~: :::~;:~C u
20
Heat of Fol"lM tion

~----~------
T, K
ep
,
,
n
n ..
u.",
1' . 99' ..,,1, ...6'"
no
....
'The heat of t'ormation at 298.15 Ie is calculated froll that of the crystal by adding a.RlZIo and the ditference between
~------~
8"'-11"'_
-(C"-Ir. .)fT
41ft'
AGr
LacKp
Heat Capacity and EntroPY
10.
70.
14 .. ' "
JI .. 061
.n .. 060
0 .. 000
l .....
16 .. 111
16 .. 951
UJ
]5 .. 642
19 .. 3,.13
31 .. 061
)1 .. 665
32 .. 1<111
0.021
1.. 591
:1 .. 24'9
4Z.. 4"
M .. 1"
U .. 080
11 .. 563
45 .. 211
35 ... 51'1
4.'176
6 .. 15'
36 .. '-.0
31 .. 251
J9 .. ilJ
1.0 .. 469
U .. H9
1000
23 .... 0
5l .. 9U
noo
noo
1300
1400
21 .. 180
U .. 880
,23 .. 880
U .. IIO
5"01189
56 .. 261
'1.171
1500
23 .... 0
1600
"GO
UOO
1'00
zooo
21 .... 0
2' ....0
2] .... 0
lJ .. 880
23 .... 0
,....'"
61 .. 5"
.:S ..
.
5'.
lU
116 .. 43'
47 .. 463
" ... "53
61 .. 240
1 .. 590
,.'On1
.0 .. 155
41 .. 962
41 .. 137
44 .. 215
45 .. 316
65 .. 949
.'.46'
"iS16.7-H298.15 for the crystal and liquid.
17 .. 165
1' .. '51
21 .. 94:1.
24 .. 3,29
26 .. 117
29 .. 105
31 .. 493
]3 .. 811
36 .. 269
49 .. 401
'O .. llO
",0
-26.1.,
-2.) .. 99"
-26.,,'"
-26 .. 752
-1], .. 050
-26 ... 685
-22 .. U2
12 .. ' "
-26 .. 58"
-26 .. 413
-26 .. 142
-Z6 .. 1tl
-26 .. 045
-U.UO
1' .. 7U
-ZO .. M5
-1' .. 411
-11..630
-He J96
1I .. J!J2
-2' .. 465
-24 .. 933
-24 .. 46'
-JO .. J59
-29 .. 916
-29 .. '96
-29 ..2.1.9
...2 .... 45
-21 .. 414
-28 .. 106
-2).'19
-u
..." '
-U.2M
-U .. ,Sl
-14.'"
-U .. 571
-12.491
-11 ..... J
-10 .. <\06
-t .. H2
-1.3"
17 ..
i t.....
,....,..
.. IZl
4 .. 524
J ..
"9
J ..
,n
2 .. '.0
2 ... 1.4
2 .. Z92
1.. '11
l .. 1'fH
1 ... 411
1 .. 2'3
1 .. 010
O.. 'U
'The heat capacity is taken from the enthalpy measurements of Mah at a1. (l521-1600 l(H1.) and is 4sswned constant at 23.88
gibbs/mol from. IGOO to 200a K. A g14SS tt'41lsition is assumed at 1000 Ie below which the heat capacity .is that of the crystlll.
The entropy is obtained in a. manner similar to that used to obt4in the hel!lt of fOl'lllol!ltion.
c...
)10
Mel tins Data
The melting point, 1515 K, was determined by drop calorilDetry by Hah et 41.
scale (,V. we adopt Tn ::: 1516.7 K.
IiHm ::; 15.49

et 41. C!,).
<1).
Correcting 'to the InS-68 temperature
0.15 kcal/mol is based on our smoothing through the pre-melt region of the enthalpy mfh'lSUrements of Hah
:z
)10
""....
::I:
m
::u
References
1.
A. D. M4h, L. B. Pankra.tz. W. W. Weller, and E. G. King, U. S. Bur. Mines RI7026. 1961.
2.
The International Practical Temperature Scale of 1968, Methologia 2,. 35(1969); T. B, Douglas, J, Res. Nat. Bul'. Stand.
73A, 451 (1969).
i:
o(')
::I:
I'll
i:
5)10
I""
m
I""
m
!.n
....
II.)
en
c:
""I""m
fn
i:
m
:z
....
J
~...
...
z
JUfI,e
lO. 1966;
Dec.
31, 1977
Cu 2 0
SA
.....
.....
en
......
......
CD
DEUTERIUM~
( 1D E A L
GAS)
MONATOMIC
cp
,;'
o~ooo
0.000
4.968
200
4~',i6a
,21~412
l.~8
4~9b8
29~4S;'
,WO
4~9ba
"(Jol
4096g
4.961.1
fo.96t1
bOO
100
dGO
'lOO
4.960
4.96d
4.968
11100
4.
Heo
4 0<;6d
ILO<l
1300
14LO
l':lCO
4.968
1600
1100
1.,00
1900
20GO
.ll(.0
~68
4 ~96d
4.968
4.<fbd
4.968
4.96d
4096S
4. S6e
4.968
-(G"'-H"'XH)f1'
-1.481
c;-J.4Sb
),J.915
ll.oJ24
2<;1.455
"3l.'HO
300430
30.343
)].695
34.359
l4.'H4
35.467
35.941
3b.313
36.771
17.139
31.482
H .. o02
~d.103
38.387
ld.656
3:3.'ill!
29~650
30.016
31 .. 242
31.622
31.98u
)Z&11Q
32~63q
32.942
33.229
33.501
33.1&0
34.001
34.242
34.46a
H.6d3
2Zoo
2JCO
.l40v
4.<Jb8
2500
4.<JE;.tl
260e
nOD
4.iiQIj
40 e Zl't
35 c 8Lt>
4.908
40~402
2800
4.S<66
4.966
4.96d
4Ca58Z
40.751
401.925
35.982
3Q.14l
36.299
36.451
3100
3.200
3300
34(0
3500
It.';I66
4.'1b~
41.088
41.246
41.399
1d.547
4.'J6d
41 .:.91
36(;0
3100
4.961:1
41.tl31
4.966
4.'16d
4.9bo
41.961
42.100
42.229
4~
42.354
3JOO
}dOO
HOD
40(.0
4.96u
4.%8
4.ii6J
'JOS
""-W_
I "IF iNllE
33.872
29.910
29.'H5
.?4~028
B.15)
39.38..
39.605
3'1.817
40.0[9
2900
4.966
4.'96(\
5'299.15 :: 29.4$5
34.89l
350.090
35.281
35.466
35.61to4
36~59S
30.141
36.t!7'i1
:n.OlS
31.146
AH..
~G"
5Z&535
-0.488
O.DOD
0 00'9
0.506
1.003
52.995
53.143
53.290
49.349
1.500
53 ... 34
53 .. 575
530.110
4'5 .. 53,2
-16.'585
4it.ZD4
42.856
-13 .. 801
53.839
41~
-10~O15
53.~bl
ltoJ~
S~.076
3.s~
1.996
l.493
l ~ 'il90
3 ... 81
30984
4.480
4.917
S.4745.971
510.474
6.0\68
54.5S~
6.964
7.401
7.958
S.455
54.640
510.717
5.oft.U15
54~2el
~j,(t.l83
~h.189
.H.858
51$647
50~ 536
49.111
48.111
46.636
491
112
INFINITE
-112.81.3
-55 .. 221
-).0.190
-35.950
-26.286
-.20.472
-6.166
1U.
H.3Z2
35.912
34.495
:J3.07l
-It.us
31.641
10.201
2d.767
27.32.3
25.816
-<\.322
-3.S83
-3.'t93
-3.1ft3
-2.828
-1~b93
-6.191
-0.037
-5~31i5
11.6'9~
16.391
55~095
~3.S00
-o~
o.. ~o.,
55~
793
-12.361
O.. ~89
-4.98Q
4.96(.\
42.940
4.<;(,8
43.049
43.1506
43.260
43.363
43c463
38.403
l8.503
38.601
36.697
38.191
21 .. 372
ll.868
U.365
22a 862
23 .. 359
55.820
55.826
4;3.5061
43.t.58
43.1'52
43.8't'5
43.936
3t1 .. SS ...
38.915
39.064
39.152
23~ 855
24.3$1
24.849
25~ 346
25 .:10
55.830
55 .. 834
55 a83S
55 .. 1336
55.616
-l9.801
-21.28"
-l2. 76 7
0.8lt9
-2:4~Z50
Q .. 981
-Z~.733
j,Q023
410.,0.26
44 .. 114
39.322
;Sa835
-27.216
39 .. 406-
55a811
44 200
39 .. 488
44~le5
31y~568
3~
-28 .. 699
-30 e 182
-31.665
-33 .. 147
1 .. 062
1 .. 100
1 .. 131
1.1H
"4~
26.339
Zb.8l6
27.333
27 .. a3Q
28.327
4~9MI
55CO
".9b8
5(>(.0
"t~968
5700
5ete
4 .. 968
4 .. 961:1
4.'9bd
4c'9b8
590U
6000
369
39Q23a
.. b48
-n~S10
O~6"5
0 .. 699
O~ 151
0 .. 8CH
55~e16
P. R. Bunk.er, pr-ivatc cOlIllllunication to G. Herzberg. Phys. Rev. Letters
KoioEl .and L. Wolniewicz:. J. Mol. Spectl"osc. ~, 303 (1975),
6.
R. J. LeRoy and M. G. Barw'ell, Can. J. Phys.
7.
C. E. Moore, NSRDS-NBS 3, Section 6 (l972L
g.
Q. 1081 (1969).
lS83 (1975).
12..
8.
IUPAC Commission on Atomic Weights. Pure Appl. Chern.
9.
J. R. Downey, Dow Chemical Company, Thermal Research. to bc published, 1977.
SSg (1971.
O~530
-1'j.152
-16.U5
55.821
W.
5.
0 .. 3)0&
S5 .. 612
55~830
14.
0.,468
55.804
-16~318
)Do
3.
O~265
40(0
-6~461
:::E:
D (g), 3-31-77.
2
G. Herzberg and A. Monfils, J. Mol. SpectI'Osc. ~. 482 (1960).
O .. Oll
OeLl3
0, .. 191
-1 .. '1 ... 2
-9.".2)
-10.906
~.96il
-o~a5S
55.11.6
55.735
55.1'52
55~ 168
55 .. 1tH
54CO
(~).
References
-0 .. 11-7
55 .. 594
55 .. 622
55 .. 649
55 .. 613
The repoZ'ted uncertainty in 5 298 is due to

The gr~m formula. weight is that recoltllIlended by
Extension of these calculations above 6000 K may require conside:r>ation of the higher excited statt!s and
utilization of proper fill and cut off procedures
2 .... 15
0.937
542
-2.021
16 .. 404
16.900
11.391
18.85a
19.384
1<).861
20.318
20 .. 815
53{.O
IUPAC (.),
55.S32
55.';64
31.214
37.399
H e 521
37.640
37.757
4l.828
4 .. '1oti
uncertainties in the grdm. formula weight and the fundatlental const1!nts.
-O.6'i10
-0.566
0.453
-0 .. 3ot5
-0.2ot3
4.<;'00
" .. 968
effect on the thermodynamic functions (to 6000 K) we list only the ground state.
'9.78<;1
tkH6
6.842
5 .. 361
3.891
55.425
505.463
Our calculations indica'te that the inclusion
of levels up to n = 12 has no effect on the therrnodyna.m.ic functions to 6000-K. This is a. result of the high energy of these
levels; the first excited state lies at 82281 cm- 1 above the ground state. Since the inclusion of these upper levels has no
-1.440
-.l .. Zb8
-1 .. 108
-0.959
-0 .. ti20
55~499
Two
Heat Capacity and r:ntr'opY

The e1ectr'onic levels foI' Deg) are given in the compilation by Moore (7).
17.131
15.6&6
14.199
12.730
11.2&0
13.920
14.416
14 .. 91)
15.HO
15.907
= 36 7~ 3,6: o. S em -1.
Hare recently, LeRoy dnd
Barw'ell C), using a !"e1d~iollship involving the neat'-dissociatio~ beh.!!.vior of the l'ota'tional constants and the long range
55.lil4
55.253
55 .. 343
55.385
DO (D 2 )
'1.)
intermolecular pote.ntial, ci\lculated D (D ) ~ 3674B.B8(~O.J} cm-2
1l.436
li.932
55. ~oo
(10S.070!O.OOl k.calilIloU [['om HtlX"zberg
and Bunker (,) yielded a value of 3671+8.2 cm-l.
JANAf Thet'f8ochemical Tables:
.. 400
4500
5HiO
52(.0
(.~)
2.
31~d10
4.96a
theoretical studies by Kolos and Wolniewicz-
G. Herzberg. S. Mol. Spectrosc. ~, 141 (1970).
37.98l
36.090
38.196
38.301
4 .9b~
The adopted value for t.Hf'298 (D,g) is derived using DO{DZ) :: 36748.9!.0.4 cm- l
1.
12.429
&i
Hea.t of Fot'mo!ltion
-2 .. 542
-2.282
-2.0 .... 4
-1 .. 826
-1 .. 626
1.2.926
1)."23
and dU:l':iliar-y data loT' D2 <?,}.

An e.ar1ier value for the dis socia tion energy W/iS reported by Herzberg and Monfils (l) .es
24.425
2:2.911
ll.SiS
20.056
l8.59S
42.<t11
4.961.1
4.0;0",
0.00
54.922
54.985
5:5 .. 044
55ml00
55.15 ...
42.S"i7
4l.7llt
49(.0
i' cm-
2S1/2
d.952
9.448
9.945
10.442
10.9;19
4.9bS
10.<;68
46C'0
Sta:te
-1l.707
".908
4700
52.992 1 0.001 kcal/mol
Loo"'"
S2eS'::;S
52.703
52.tJttl
52Q992
-O.9d~
420Q
50VO
112
0.004 gibbs/mol
kcalJmoI
"'100
43CO
:!:
GFW=2,014102
lOO
500
0.001 kc~lImol
(0)
----gI>boImoI--~
T, K
GFW :: 2.01"'102
(IDEAL GAS)
DEUTERIUM, MONATOI1IC (D)
0 .. 895
OQ939
1 .. 207
March 31. 1917
m
m
.....
)Do
_____
T, K
Cp
_______
-(Go-IEl"_!)f1'
_mN
W-H"_
-1 .. "'81
AlII'
ACr'
..... K.
4 .. 9&6
28~On
28 .. 071
0 .. 000
368.146
363~"'il
-266 .. 411
300
400
4.968
4 .. 966
28 .. 108
29.537
28 .. 011
28 .. 211
36$ .. 1508
368 .. StJZ
163 .. 419
361 .. 1'43
SO.
4~968
30 .. 646
28.640
0.009
0 .. 506
1 .. 003
369~446
1'59 .. 9CYt
-264 .. 741
-('117 .. M4
-157 .. 312
4.968
4 .. 968
lleS'S1
]70 .. 081
32.ll7
1'H,,'B5
3'55 .. 8'59
35] .. 6'92
351 .. 446
900
1000
1100
1200
BOO
14000
1500
1600
1100
1800
1900
2000
2100
2200
2300
2400
Z'jQO
2600
2100
2600
2900
3000
"!II
:J'
'<
.,
:J'
?
:II
:'"
C
It
...
til
11
<
....
4~968
4 .. 9b8
4 .. 968
4 .. 968
4~
968
~.968
10.968
~.968
~.968
';".96$
~.91b8
fto%8
4 .. '91/)8
4 .. ~68
.... 968
4.968
4.968
~ ~966
4.968
4.968
4.968
4.968
29 .. 0'52
29 .. 465
1 .. 500
1.'996
32,.'980
33.566
34.08'1
29.8&lt
30 .. 2:-4j
2 .. I,t;l3
2 .. 990
31l .. 157
371 .. 982
30 .. 602
3 .. "'-87
372~602
~9.131
34.563
34.995
35 .. 3'92
)'5.161
36.101
30.941
31.261
31.'564
3.984
4.460
313~Z14
373 .. 819
4.971
371t~"18
346 .. 1S5
34.0,.322
3ltl .. UO
H~8'51
5~4n
375~Oll
119.112
32~123
5.971
375 .. 598
336.141.
-507."8
-52.'968
-109.062
36.42.ft
36.725
31.009
37.278
H.5).3
32 .. 382
32.628
32.864
33.089
33.30S
6.468
6.<;164
7.461
7.958
e.'i'5S
376 .. 18l
334.132
331."86
128 .. 80~
3.l6.095
3B .. ;J54
-4S.01\l0
-42.61S
-39.9ZZ
-31.':)09
-n.334
37.775
.38.006
38 .. 227
38.438
38.64l
33 .. ~H2
33 .. 711
33 .. 903
311 .. 086
34 .. 266
8 .. 952
9 .. 448
9~ 945
10.4412
10.939
379.028
319 .. 586
380~ !42
3aO.695
38l.246
120 .. 584
311.768
314.966
312.121.
-33.363
-31.S69
-29.9(:&
-28 .. 422
-27.035
38.836
39.024
1l.436
11.932
38\ .. 794
382 .. 3)9
3a6 e 362
303 .. 450
39~379
)4.438
34a604
34.165
H.<JiZl
39.5<t7
35~O73
39.710
30; .. 868
15.220
35 .. 362
35 .. 501
35.636
35.765
j'i~Z04
HOD
3200
BOO
3400
3500
4.968
4.968
4.968
4.9&8
40.169
40.313
3bCO
3700
3800
3900
4000
4.966
4.968
40~589
~~968
40~721
4.968
4.968
4(;c850
40elljl1b
4.968
41.0'09
41.29
4100
4200
4300
4400
4500
4600
4100
4800
4900
sate
1o .. ~6d
4~968
40~O20
40~
453
41~n5
35.8'96
36.02.1
36 .. 14]
3TQ~
12i1t
376.158
377 .. 3,H
371.900
318.466
30'9~253
-(30 .. 316
-lll .. lOl
-96 .. 623
-85 .. 3"'2
-16 .. 302
386.09b
3130.625
387~152
)87.676
3$8 .. 199
18.391
36.492
36.603
36.112
36.818
36.922
18 .. 888
{"'.384
19 .. 8Bl
20.318
20 .. 875
lB9 .. 757
390.213
390.787
)91.299
391 .. 810
2IE>O.872
251 .. 1.22
2504.560
251.386
2'\;8.200
21 .. 372
392.319
392.82'5
39].331
393.83'5
)'94.339
2"05.004
24l~ 795
238.576
23'5 .. 347
2~l~ 108
264~O09
2.
3.
D(g) and e-(g), 3-31-77.
C. E. Hoore, NSRDS-NBS 3, Section 6 (l972L

R. Cohen and B. N, Taylor. J. Phys. Chc1l'I. Ref. Data
t.
"'1'1
1.
663 (1973).
::I:
"""
rn
::u
iii:
oo
::I:
rn
iii:
,.n
i"
;!
'i2.085
'i2.183
~2 .. 250
"2.374
42.461
42.558
37.506
37 ~ 596
37 .686
31.773
37 .. 860
2lt e S49
25~ 146
H.843
394.839
3950.339
3950838
3960336
396.833
225 e 599
n2.330
219.052
215.164
-9.807
-9.482
-9.168
-8.865
-8.574
26 .. 339
26~ I5l6
21.3.33
27 .. 830
28 c 327
397.327
397.822
398.316
398.810
399.303
2l2.466
209.161
205.847
202 .. 525
199 .. 195
-8029Z
-Bo020
-7.756
-7.502
-7.2'56
23.855
Z4~352
228 .. 851
tID
i"
rn
....
I
(I)
c:::
"U
"'U
i"
-13~<\ll
:0.868
22.365
22.862
23. H9
37.9"
1.
-11.906
:37 0319
37.413
38.109
,.
II.)
36 .. 318
38.021
c:..
functions.
16.181
-6.145
-15.542
-14.970
-l4 .. 425
3a5~565
2,U~133
38.1.90
38.269
,.
SiJ'lce there is no electron associated with this species, there is only 4
276 .. 4,25
Z13.Hl
270 244
14.913
l$.4l0
l5.907
188~1Z0
3B9~140
42 .. &22
42 .. 9{)1
''2 .. 990
thermodyn~ic
J.b
385.032
36~262
-<r2 .. 6+S
1t2.1l6
transhitional contribution to the
-20.556
-Jl)~ lJ1
-18 .. 913
-18 .. 162
-17 .. 4'52
381o.4'9a
4tl~984
~ .. 968
4.968
4.4il68
4.968
.... 968
assuming that D+(g) is an ideal mona.tomic gas.
291.610
268.6005
285 .. 58]
,262 .. 546
2H.493
B~'920
H~41b
37.02"
31 .. 124
5600
5700
5800
5900
6000
and En'tropy
The thermodynamic f\lllctions of the DoI- eg ) species is ca.lculated using the current CODATA fundamentoll constants (~) and
2'H'.598
16.404
16.900
[1 .. 3'97
17.6'94
31.ZZ2
(~)
C~paci ty
300e51~
297~561
041c610
41.177
"'1.882
4~<j68
D"
0.01 ked/mol
382 ~ 882
383a423
383 .. 962
ll~92b
4~'il6S
~ .. 968
4 .. 968
" .. 968
4.968
1:
B.ltZ]
1l~429
"'1.450
Sloe
0.01 keal/mol
-25.752
-2'111 .. 562
-23.4506
-22 .. 425
-21 .. 461
"'1~561
5200
5300
51t(l(j
5'5000
1:
6R.f2sa.1S ,. 368.1ltS
-62 .. 109
lt~'il68
4.968
4.968
4.968
O.OOS gibbs/mol
-68 .. 893-
4 .. 968
4 .. 968
4~968
is converted to units of kc.sllmol using 'the current CODATA fund4.l!l.ental constants

Heat
4.966
28.077
366~20B
2
2
10.
S298.15
Heat of Fot"llU!ition
The heat of formation is calculated from the equation D(g) ,. D+(g) + e-Cg) with auxiliary data (P. using 4.n ionization
potential of IP ::: 109708.608 em-I 013.6727 kcal/ttIOI). This ioniution potential, as report~d by l'Ioore <.~) in units of CII1- 1
10.
60.
Mlf~ = 366.208
n+
(D+)
ION
GFW-2,013553
GAS)
(IDEAL
UHIPOSITIVE
DEUTERIUM
GFW ,. 2.013553
(IDEAl. GAS)
DEUTERIUM UHIPOSITIVE ION (0+)
-12.938
-ll~<\86
-12.054
iii:
rn
-1l .. 640
-11 .. 243
-lO.86]
-10.497
-10 .. 145
"""
March 31.1977
D+
jo4
...
.....
.....
.....
CICI
l1li
...,
...,
...,
CD
:II
....~....
z
...
II)
lID
1..:1
GFW :; 2.014651
(IDEAL GAS)
DEUTERIUM UNINEGJ\TIVE rON (D-)
liB
Ground State Configur4tion ISO
DEUTERIUM
(IDEAL
UNINEGATIVE
GAS)
ION
D-
(D-)
:= 28.079
298 15
fa
= 35.1113
.!:
0.01 keal/mol
llHf'2s8.1S = 3u.119
0.001! gibbs/mol
!:
D-
0.01 ked/mol
GFW=2.014651
Electl."Onic Level and Quantum We.ight
Sta!~
_mn
__-----~mn------~
T. K
.0.
Cp.
S'
-(G"-II"_lrr
..
H"'-H"'...
&11/"
-1 .. ft81
'35 .. 143
Acr
Eii
0.00
.... K.
Heat: of Formation
"8
1' C,JII-l
ISO
The heat of formation is calculated from an adopted electron affinity of D(g), assumed to be identical to that for Meg).
"~968
l8~O19
28 .. 019
0 .. 000
1'1 .. 119
32 .. 195
-2h746
of LA :; 0.754209 eV (17.3923 keal!mol).
4 .. 968
4 .. 968
..... 968
28 .. 1.09
2'i1 .. 539
30 .. 64'
28 .. 019
28 .. 21...
28 .. 642
0 .. 009
0.506
1 .. 003
311 .. 113
13.1U
-23 .. 592
-l1e408
-U .. n6
(f)
33 .. 413
32 .. 185
H .. 861
]1 .. 426
" .. 968
4 .. 968
4 .. 968
4 .. 968
... 968
31 .. 553
32 .. 319
32 .. 982
33 .. 567
34 .. 091
29 .. 054
29 .. 467
29 .. 866
30 .. 245
)0 .. 60'"
1 .. 500
1 .. 9'96
2."93
2 .. 990
3 .. 4io87
33 .. 060
32 .. 705
3Z.1.ft4
31 .. 975
31 .. 601
31 .. 062
30 .. 751
]0 .. 504
)0 .. 295
]0 .. 128
-Hell4
-9 .. 603
-8 .. 333
-1 .. 1S7
-6.584
4 .. 968
4 .. 968
4 .. 'lI68
4 .. 968
34 .. 564
14 .. 996
35 .. 3194
35 .. 762
36 .. 105
30 .. 943
31 .. 263
31 .. 5650
3l .. a'Sz
32~ 124
3 .. 984
4 .. 480
4 .. 977
5 .. 4t7<f!.
5 .. 1Ijj71
31 .. 219
10 .. 832
30 .. 437
304036
29462'9
]0 .. 000
Z9 .. 907
29 .. 845
29 .. 815
-5 .. 960
- ; .. 44-1
-'i.Oll
- .... 654
2'~812
-4, .. 344,
4 .. 0;68
4 .. 1j168
4 .. 968
4 .. 968
4 .. 968
3t: .. 426
36 .. 721
37 .. 011
31 .. 2.79
31 .. 534
32 .. ]83
32.6)0
32 .. 866
33 .. 091
33 .. )01
6 .. 468
6 .. 964
2~.218
2'~838
- .... 016
28.803
28 .. 382
27 .. ~57
27 .. 529
2'9 .. 13'90
-3~84t3
29 .. 9t116
]0 .. 066
-3~638
7 .. 958
8 .. 455
4 .. 968
4 .. 968
4 .. 968
4 ...968
4 .. 968
37 .. 117
38 .. 008
38 .. 229
n .. -HO
38 .. 643
33.514
33 .. 713
':U.9Q5
34.(399
]4 .. 267
8 .. 952
9 .. it48
9 .. 945
10 .. 442
10 .. 939
21 .. 097
26 .. 663
26.225
25 .. 784
25 .. Hl
30e 330
30 .. 496
30 .. 679
]0 .. 882
31.100\0
-2 .. 719
rn
4 .. %8
4 .. 968
4.'J6e
4 .. 968
..... 968
]8 .. 838
14 ..... 39
3 ... 606
31t~ 767
34 .. 923
15 .. 014
H .... 36
24~895
:Hcl"-l
-2.t:.}'50
39 .. 025
39 .. 206
19 .. 380
39 .. 5""
1l~9]2
24 .. 448
2:) .. '997
21 .. 544
2J .. 089
31 .. 600
-2 .. 5se
-2 .. 488
-2 .. 424
-2 .. 365
,.~
3'9 .. 711
3' .. 869
4Q .. 022
40 .. 170
40 .. 31 ..
3S .. ZZl
35 ... )64
35 .. 503
15 .. 638
35 .. 710
22 .. 631
22 .. 173
21e7lZ
21e249
20 .. 184
)2 .. 187
13 .. 12Z
34CO
)SDC
..... 968
4 .. 968
4 .. 968
4 .. 968
.... '68
)600
]100
3800
]900
4000
4 .. 968
4 .. 968
.... 968
4 .. 968
4 .. ~68
40 .. 454
40 .. 590
40 .. 723
40 .. 852
40 .. 918
36 .. 1'U
36 ..
]6 .. 380
4100
"ZOO
4300
... 00
"' .. %8
1t .. 968
.... '68
~ .. 968
4 .. 9'8
4L .. IOO
36 .. 49"
'U .. 220
36~605
~1 .. 3l7
"1 .. 451
Afl .. 563
36 .. 713
36 .. 820
36 .. 924
4 .. 968
4 .. 968
~ .. 968
4 .. 968
4 .. 968
41 .. 612
.... 179
37 .. 026
1t1 .. 986
42 .. 086
.c..0.
1
.C.
1000
1100
1200
1300
,..,.
15-00
1600
1100
!.BOO
1900
2000
liDO
2200
2300
2400
2500
2600
Z100
21!liCQ
2900
lece
:noo
3200
)300
~500
4600
4700
"00
~900
5COO
5100
5200
5104.1
~oo
5500
5600
"00
5800
"00
6000
Heat Capacity and Entl."Opr

The ground state for V-(g) i$ assumed to be Is2 ISO in analogy ToIith H-(g).
%.
4 ..
4 .. %8
4 .. 'il68
4 .. 968
4 .. 968
......
" .. '968
4 .. 968
4 .. 968
.... 968
4l.8U
42~185
"2 .. 261
"2.316
.. 2 .... 69
-\2 .. 560
1 .'1161
]0 .. 187
-3 .. 458
-3 .. 299
J5~898
36~O23
2"
31 .. 126
37 .. 224
J1 .. 12D
37 .. 415
37 .. 507
31 .. 598
37 .. 681
37 .. 175
37 .. 861
12 .. 429
lZ .. 926
11 .. 423
13 .. 920
U~416
14 .. 913
15 .. "10
15 .. 901
31~&73
32 .. 162
32~'tU
1,.471
:n .. n'
-2 .. 262
-2 .. 217
)4 .. 211
-2 .. 115
-2 .. U6
20 .. 317
1.9 .. 849
19 .. 378
)h.602
35 .. 006
3'!S .. 42 1
35 .. 1149
36.290
-2 .. 101
-2 .. 068
-2 .. 0:97
UlI.;905
13 .. Hl
18.. 888
1'9 .. 184
19 .. 881.
20.. )J8
20 .. 875
11 .. 954
36 .. 1"'2
-1 .. 958
ll~4lt
'51.2.01
-1~'i]'
U,~998
31 .. 682
38 .. 168
38 .. 665
-1~915
39 .. 11]
39 .. 693
-l..8&1
-l .. 801ft6
16 .. 031
21 .. 372
21 .. 868
apply for
Ij..
E. R. Cohen and B. N. Taylor. J. Phys. Chen!. Ref. Data ;"

C. L. Pekeris, Phys. Rev. 126. lEf70 (1962).
5.
M. L. SeJIl4n and L. H. Branscomb, Phys. Rev .!2.. 1602 (1962).
-1 .. 831
-1 .. 818
-l.,806
23 .. 1J55
24 .. 3'52
2 .... 849
25 ... 346
25 .. 843
13 .. 102
12 .. 60'
12 .. 1U
"2 .. 439
11 .. 120
4 ... 2.02
10 .. 622
10 .. 123
... 421
9 .. 123
...... 809
45 ... 423
46 .. 0'\1
46 .. 619
8 .. 622
~1 .. J20
42.649
42.1)1
31 .. 946
38 .. 029
""Z.824
38 .. 1 U.
26 .. 339
26 .. 836
Z1 .. 311
.. 2 .. 909
42 .. 992
38 .. 192
38 .. 2il
27 .. 830
Z8 .. 327
11 .. 611
41 .. 870
41.6135
663 (1973).
::E:
l:;
r
-1.'96
-1.878
.. 0 .. 761
u .. on
and that no stable excited states exist.
-1 .. 981
"0 .. 2.22
U .. 311
D-{g)
References
1. H. Hotop and W. C. Lineberger', J. Phys. Che.tll.. Ref. Data ~. 539 (975).
2. H. M. Rosenstock. K. Draxl, a. W. Steiner, and J. T. Herron, J. Phys. Chem. Ref. Data .. Supp. 1 (1977).
-2 .. 009
15 .... 062
"'
15
14 .. 514
14 .. 084
11 .. 594
22 .. 365
22 .. 862
23 .. 359
However. Pekeris (~) states th.at he was
-2 .. 311
16 .. 404
16 .. 900
11 .. 397
1.7 .. 694
18 .. 191
U~S16
This would greatly affect the entropy.
unable to find any bound states. In addition. Seman and Branscom (,2) sta.te that thl!!!ore'tica1 and sc.mie1Dpirical evidence
suggests 'that atotnic negative ionl> have very few if any excited states below the continuum. We <!ISsumc that the sa..me arguments
3.
-3 .. 156
-3 .. 029
-2 .. 91';
-2 .. 812
the thermodynamic functions Are ca1culdted
using the recent CODATA fWldamente.l constants (.V and assuming that n-(g) is an ideal monatomic gas.
A comparison of the isoelectronic sequence _ H-(g), He(g), and Li+(g) - would suggest that stable electronic states m.a.y
elCist at 0.8 LAUD or rougbly SItOO CUI-i.
.... 968
This value for H(g) was recommended by Hotop and Lineberger q:,l and Rosenstock e't 4L
-1 .. 794
-1 .. 714
-1 .. 774-1 .. 165
-1 .. 156
-1 .. 149
-1 .. 142
-l .. ns
-1 .. 729
-1~72"
MHch 31. 1917
D-
DE'UTERltm FLUORIDE (DF)
DeUTERIUM
(IDEAL
(DF)
FLUORIDE
GAS)
Dr
GFW-21.0125
--
~---111'*1""---
T. K
0
'00
.CC
298
1 .. 065
7.161
4".29)
2 .. U1
-66 .. 005
-66 .. 05
".815
Z.. 822
3 .. 544
-66 .. 01'4
-66 .. U5
-66 .. 134
4 .. 279
5 .. 02:1
-66 .. 2Ht
-66 .. 28Q
24 .. 211
20 .. 835
1.... M5
16 .. 246
1.4 .. 638
5 .. 188
-66 .. ) 0
-61h"'OZ
-fo6.U8
-66 .. 511
-66 .. 561
-61 .. 045
-66 .. 608
-66 .. 652
-66 .. 696
-66 .. 137
-66.717
-61~
16CO
11(;0
1800
1900
2000
8&215
8 .. 29'5
8 .. 367
8 .. U3
8 .. 493
55 .. 229
55 .. 730
56 .. 206
56 .. 660
57 .. 094
4>9 .. 121
2100
2200
2300
8 .. 5",1
8 .. 5Q7
8 .. 6lt3
8 .. 685
8.724
51 .. 510
51 .. 909
58 .. 292
56 .. 660
59.01&
50 .. 858
51.16Q
5l .. 411
'!I1.n3
13 .. 1)61)
14 .. 821
15 .. 6a9
16.. 555
52~046
11 .. 425
8 .. 760
')<; .. 3S9
5'9 .. 690
60.010
60 .. 320
60&621
52 .. 320
IB .. 300
52.581
52.841
53 .. 345
19 .. 1"11
20 .. 058
20_942
21 .. 829
-61.1.01,
-61 .. 1"l10
60 .. '913
~3 ..
22.1'19
23.611
lofts 5C5
25 .. 401
.2:6 .. 100
-67 .. 116
-67 .. 212
-67 .. 2<\9
-67 .. 2!7
-61 .. 325
-,&7 .. 810
-67 .. 363
-61' .. 403
-6J' .. 4413
-67 .. 48"
-67 .. 526
-61 .. 823
-67 .. IUS
-61.846
-67 .. 856
-61 .. 865
-61~56'i
2100
8~794
29(10
8 .. 825
8 .. 854
6 .. 882
nee
8.907
8&'H2
8 .. 955
8 .. 917
8 .. 9'98
'9 .. 018
'9 ... 0)7
9 .. 055
9 .. 073
4000
9~O'90
itl00
'iZOC
4300
4400
4500
9 .. 12'2
9 .. 13a
9 .. 151
ge 161
46(C
i i!
itBeC
it900
5000
36 .. Z80
29 ... 01'1
-66 .. 2"
52 .. 92'"
53 .. 5'53
54 .. L<\4
~". 7el
36eo
<
!i!-
-66 .. 401
-66 .. 5.H
51 .. 524
:nCQ
3800
III
-65 .. '41
7 .. 681
7 .. 806
7&'923
8 .. 029
8 .. 126
33CO
34CO
35(;0
..... 5 .. 8')1
-65 .. 881
1 .. 408
12ClO
BCO
HCQ
1500
noo
SUlCi
5200
53CO
SHO
5500
56(lQ
S700
56QO
5900
60CO
9 .. 106
9 .. 1I1l
9 .. 1'15
9 .. 208
9 .. 222
'gellS
"'50' i... an
n6
52 .. 250
61 .. 196
61.471
4'"
46 .. 188
""7.,455
~" .. 9QO
48.32'5
~a
.. n2
~9 .. 4'i16
49.855
50 .. 202
50 .. 535
53.099
5!4
5) .. 818
54 .. 045
~h56)
1~
3lt9
8 .. 141
8 .. 955
9 .. 712
10 .. 598
tl.1tl1
12 .. 21l
13 .. 117
61.,739
~4~268
61 .. 999
5-11 .. 485
62 .. 2S3
51j.697
H .. 9Q5
5S. La!
55 ~)Ol
55 .. sell
27 .. 201
28~ lOIt
29 .. 008
29 ... 915
55.692
"' .. 1.179
56 .. 062
31 .. 133
]Z .. M4
5 51
34 .. 412
3'5.. :sea
6>2 .. 500
62 .. 742
62 .. 911
t3 .. 207
63 .. 4'32
63 .. 65L
63.86&
64 .. 016
64 .. 282
6"".484
64~682
6" .. 815
E5 .. (l6S
6'5.252
9 .. 2H
9 .. 25'9
9 .. 272
' .. 28'"
9.295
t5"'H5
6$ .. 614
6'5.791
65.964
9 .. 307
9 .. 318
'ellO
ge3U
9.352
66&302
66 .. ,,'1
tC!.629
66 .. 789
66 .. '94-6
66 .. 135
56~242
56 .. lt18
30.. 823
J3~
-b6 .. 816
-66cB5}
-66 .. 890
-66 .. 921
-66 .. 962
-66 .. 998
-67c033
-67~O69
-66 .. 8Z4
-66 .. 905
-66 .. 918
-61 .. 1,06
-61 .. 1,62
-U .. l14
-67~Z63
308
-61 .. 350
-61.)90
-67 .. '.1.27
\63
-61~
-61,,"97
-61~
S26
-61' .. 558
-61 .. 586
-61 .. 613
-6 7~638
-61 .. 662
-61 .. 685
-67 706
-61 .. 121
-67145
-67 .. 163
--67 .. "9
-61 .. 795
13 .. 320
1,2 .. 221
It.2':}!
10 .. 493
9 .. 800
' .. 194
8 .. 658
8 .. 182
1 .. 756
1 .. 312:
1 .. 0H
6 .. 708
6 .. 419
6 .. 154
5 .. 911
S .. 685
5 .. Ul'
S .. 281
5 .. 102
4 .. 9]4
-67 .. 8U
3 .. 618
--61s180
-67~886
-61 .. 103
-61 .. 150
-67 .. $91
3 .. 532
3 .. 450
3 .. 312
3.291
-61 .. 798
-67.846
-61 .. 897
-67 .. 897
-67~a9S
-67s898
2.968
,,0..913
-68~
05t
-67 .. 895
-68 .. 105
-67 .. 891
-67 .. 867
-61 .. 881
-61 .. 874
2.9Q9
2 .. 853
1. .. 199
2 .. 741
2 .. 697
.... 68 .. 160
-63 .. .214
-68 .. 210
588168
45&551
-68.32:6
58 .. HZ
465483
+7.. .us
"t!G!45
"'.283
-68 .. 383
58 ...
'+
58~5'\J4
58 .. 732
.e ..
".O
-68_497
-65 .. 554
-1
~~~
2998.19
IotS.76
lLOOO
a.90
:2 .121
83755
839.1l.
Be' cm-
-1
~~
e~
0.2907
0.9187
0.00712
2.088
-67s899
-67 .. '900
-67~89Q
<1)
The heat of formation was calculated from lIHf z9a of HT(g). -65 .13.t0. 2 kcal/mol. given in JANAF Thermochemical Tables
the appropriate thermal functions (see tables for H , D , DF and HF' (1.), and the estim.a"ted zero point energies.
The energies
2
2
for HZ(g) and DZ'gl are those given hy Herzberg and Monfils (~). The energies for HF<g) and Dreg) include the Dunh.am. correcticn
and were calculated from the data given by Mann ct a1. (~) and Spl1nbauer et 41. (~) .
Hut Capacity 4nd Ent'ropy
The vibrational and rotational constants of the respective electronic levels were taken from. Rosen (.l. The National
Bureau of Standard.s prepared this table (..) by critical analyS1s of dl!.ta existing in J.97:. Using molecular constants and
~H[O selected by NBS (). we re~lculate the tdble in terms of 1973 fund4men"tal constants (~), 1975 atomic weights (~). and
current JANAF refeI'ence states for the elements.
References
1.
JANAf Thermochemical Tables, 2nd Edition. NSRDS-tfBS 37, June, 1971-
<'.
G. Hel':'!:berg and A. Monfils, J. Mol. Spectrosc.
J.
D. E. Mann, B. A. Thrush, D. R, Lide. Jr . J. J. Ball, and N. Acquista, J. Che.m. Phys.
4.
R. N. Spanbauer. K. N. Rae" and L. H. Jones, J. Mol. Spectrosc . .!.... 100 (196S).

"S~ectI'05copic
~,
DatA Relative to Di"''tomic
Molecules~H
l:.:..
S.
B. Rosen.
6.
S. Abl"aInewit:t et al., U.S. NA'tL aur, Std .
7.
8.
CODATA Tasx GJ'ooup on fundamental Constants. CODATA Bulletin g. Decem1;!er. 1973.

IUPAC Commission on Atomic Weights. Pure and Applied Chem. ~_. 75 (l976); !?., 589 (1974).
R~p't.
c:...
):10
):10
....
""
:r::
rn
::D
s:
oo
:r::
rn
482 (1960).
s:
4:;>0 {l961}.
n
):10
Pergamon Press, OXfOl'd, H170.
10904, 239, July, 1972.
r-
;!
m
rrn
,Sf)
....
eo
N
(I)
} .. 902
3.802
J .. l08
51 .. ,U3
:51.56'9
H .. 1!I36
-1
!:!.e~
(D
~67 .. 6!Z
"2 .. 764
" .. 117
-67 .. 651
44 .. 621
lli
.... 007
-67 .. 9H
"'67 .99q
o .. nz
-1
i~
4 .. 716
4 .. 628
4."'"9
4 .. 3S8
.... 234
305
31 .. 224
36 .. 144
39.. 1066
39s9e1'\l1
57 .. 722
57 .. 873
58.aU
vIr
48.215
56 .. .,.91
56 .. 761
56 .. 9~
51.(9)
57 eZS.
36~
Mlf29B.1S.:: -65.8S :t 0.2 ked/mol
x1r+
(NFIIUTE
1".19'z
12 .. 251
41.573
0 .. 710
.ttS .. 4'U
45 ... 82
1t6 ..
1 .. 281
State
....K,>
o.. oa,
1.12 .. 924-
U .. 191
DF
l!.Hf~ :: -65.811- :!: 0.2 ked/mol
S~98.15 ;: 1&2.921& gibbs/mol
Hadt of For.ma.tion
7 .. "13
7 .. .,,49
'3200
-65 .. 136
-65 .. '78
-66 .. 125
-66 .. 265
48.901
)loa
II
0 .. 000
GFW :: 21. 012S
4Gt'
41 .. 811
30(lC
:1:1
'to .. 1"
'00
800
900
26(;0
-0 .. 683
42 .. 924
0.561
42 .. 924
-6!l.8.H
-65 .. 8341
-tl5 .. 850
'.0
,nee
::r
-1 .. 31'
(IDEAL GAS)
136.7 :t 0,6 kcal/mol
Sywoetry Number :: 1
43 .. 1'13
z.co
!II
"'.113
t;2 .. 961
"",.971
"" .. 530
2500
'<
35 .. 320
7 .. 002
6 .. 973
MIt'
-65.836
6~'''9
6 .. 964
Ir-B"_
-2~O65
(*100
0 .. Q61
-(G"-W. .)rr
INf INI TE
0 .. gOO
6 .. <;6"
lice
"CI
S"
.CO
<00
500
itoe
Co.
Cp.
DO::
c::
."
."
r-
rn
s:
rn
3 .. 226
3 .. 157
3 .. 092
3 .. 028
-67& 867
-67 .. 858
2 .. 649
2 .. 6Q2
-67 .. ~1
-61 .. U31
-61 .. $26
2.5.51
Z .. Sl3
2 .. 411
Z
....
July 31, 1972 (NBS); June 30, 1977
DF
...
.....
CI
GI
~
'V
~
o
J
n
J
~
....
CD
CD
N
DEUTtRIUM HYDRIDE OiD, or IH 2 H)
DEUTERIUM
(IDEAL
T. OJ(
(HDl
GFW-3.022002
DH
HVDRIDE
GAS)
<-----albbsimol---_
Cp'
SO
-(C"-H'"-.)!T
--------~--
H"-W...
"ill"
-2.03"
-1 .. 383
0 .. 019
G .. OH
0 .. 066
0 .. 017
...
0 .. 000
INFINITe
26 .. JU
31.558
40 .. 547
34 .. 34]
].ft .. )4]
)00
.00
'00
6 .. 919
6 .. '986
6.'999
llt.1SI
36 .. 3'95
37 .. '954
]1t .. 34"
H .. 617
0 .. 013
0 .. 111
35 .. 1315
, .. UIl
bOO
7 .. 0lS
1 .. 073
1.144
7 .. Z34
Joll"
3'iJ .. Z3~
,,0 .. 320
41 .. 26'9'
35 .. 115
36 .. 291
36 .. 860
31 .. 396
2 .. BI
100
BOO
900
1000
1100
1200
7 .. 453
1300
1.687
7 .. 801
1.911
UOC
1S0Q
1bOO
7 .. 570
1;2 .. 115
,.2 .. 803
"'3 .. 588
44 .. 24i.
4Ct .. 852
45 .. 42b
.. 5 .. 968
1900
2000
8 .. 016
8ellS
8.2'08
8 .. 295
8 .. 377
41 .. 883
48 .. 311
llOO
2200
2300
2400
2500
8 ..... 5 ...
8 .. S17
8 .. 595
8 .. b60
8 .. 122
49 .. !i6
10' .. 491
49 .. 86~
50.21'9
8 .. 180
8.836
8.890
8 .. 942
8 991
BCO
3200
IJ .. OItl
:HOO
'e13S
,HOO
)500
9 .. 181
9 .. 226
1100
ueo
,..,0
2700
2800
2900
3000
46 .. 0ft82
46 .. 971
u .. .r,n
0 .. 056
0.052
0 .. 047
0 .. 042
0 .. 0]8
-1 .. 494
-1 .. 614
-1 .. 915
-2 .. 055
Gel"3
0 .. 29,
0 .. 29'9
Q .. 299
9 .. 584
lO .. Jt;ll
11 .. 207
0 .. 015
0 .. 0]2
-2 .. L94
-2 .. 333
Oe300
0 .. '100
0 .. 029
0 .. 021
O.. OlS
-Z~4'1Z
o.:we
-2 .. 611
0 .. 300
0 .. 300
12.032
lZ .. 866
52 .. 1'30
52 .. Hl
52 .. 6'98
52.911
51.238
ll .. loe
-1 .. 211
-1.3'53
-1 ... 77'
-z .. 750
44~642
22 .. 1011
23.. 3M
24.. 295
25 .. 211
2b .. 131
0 .. 018
0 .. 018
O.. OU
0 .. 019
0 .. 020
-4 .. 2U
-4 .. 412
-1& .. 550
-4.. 689
-4 e 827
0 .. 301
0 .. 301
0 .. 101
0 .. .301
0 .. 301
45 ..
1t6 l89
46 .. )91
46 .. 5QO
46 .. 781&
27 .. 056
27 .. '85
28 .. 919
29 .. 851
30 .. 199
Oe021
0 .. 022
-4c'%5
-5 .. 104
-S .. 243
-5 .. )81
-5 .. 520
0 .. 101
0 .. 301
0 .. 302
0 .. 302
0.302
:n .. 1U
0 .. 028
511.'947
46 .. 975
47.162
0 .. 302
0 .. 0)0
515 .. 112
41~1"'6
0 .. 032
-5 .. 916
5'5.392
5S .. 6D9
4}.52647~103
32 .. 696
13 .. 651
34 .. 610
35 .. 573
-5 .. 659
-'5.797
9 .. 6'92
9 .. 131
9 .. 170
'95801
9 .. 8"
55 .. 821
56 .. 030
41 .. 878
48.0...9
1t8 .. 211
1t8 .. 383
.8 .. 54>6
36s5<U
37 .. 512
3B..481
3'9 .. 466
40.. +U
9 .. 979
9 .. ~H2
9 .. 945
56 .. 831
51.021
51.212
48~
9 .. 916
10 .. 005
57 .. 398
oH.434
""2 .. +24
41 .. 417
44 .. 413
1&5.412
10 .. 0.12
10 .. 057
10 .. 080
10 .. 101
10 .. U9
57 .. 762
54 .. 246
54 .. 484
9 .. 41&4
9 5 4186
9.528
9 .. 570
9 .. 61l
'9 .. 652
~4&1l8
56 .. Z35
56 .. 437
56.636
51 .. 582
51.9"0
58 .. U5
58 .. 28a
5e.~58
'8]
107
"'8~865
49 .. 020
"gelf4
49 .. 125
49 .. .!i7.!i
"g e 621
49~ '166
"9 .. 909
50 .. 0500
O.. Oll
0 .. 024
0 .. 026
0 .. 101
0 .. 30(
0.302
O.. D.:n
-6~01S
0 .. 302
0 .. 302
0 .. 0}8
-6G214i
0 .. 302
0 .. 041
0 ... 044
0 .. 048
0 .. 05'3
-6 .. )53
D.ass.
-6 c 492
-6 .. 631
-6 .. 710
-6 .. 909
0 .. 062
-7 .. 049
0 .. 068
0 .. 071t
0 .. 080
0 .. 081'
46 .. 414
41.. 418
48.425
49 .. .!i3it
0 .. 094
0 .. 11.
5o..4~5
O~128
O~lO2
O~1l0
....
'\0
G _ G
+ BZ _ DZ2 .. H2Z3/(H+LZ).
r.
B. D, H, and L
93.615DlIy2 +- 1. 39630y3 _ O.1l8S66yll -+ 5.97675xlO- 3 yS _ 2.08092X10-4,(6
li
_3.00loS3xl0- y5 "'" l.l.!7623xlO- 5 y6 _ 2.98871xlD- 7 y7

D:: 2.6521>1:10-
- 1.15311X10- 3 y .,. 1.7075xlO- 4 yl _ 2.1142>:10- 5 y3 .. 9.9570xlO-7,/-
H::: 2.206x10- 5 - 2.648x10- 6 y.,.
3.0~7ldO-7yl _ 1.327xlO- 8 y3
L:: 2.1:22xlO- B _ 3.912xlO- 9y .. 3.298xlO-1Dy2
"max
17.
46 -
max
112 v/v
max
Heat of fon"rlation
6HfCi is derived from

He der"ived
DO
DO
:=
36406.01.0.4 cm-
values of 36406.6 and 36405.8 cm-
(lO~.090!0.!)Ol
kcal/mol) based on absorption limits analyzed by
from lower and upper absorption edges.
(~), by
Thorson
Herzb~l:"'g (!).
theoretical treatment
We adopt .a v.;JJ.uc closer to that
of absorption-edge doubling, concluded that the v.1Jue ["{'Om the upper edge is more dCCtJ1'dt:.
from the upper edge and essentially the same as that selected by the National Bureau of Stand.ards (~).
(')

These are calculd'ted by direct sununation (::) over vibrational-rotational energy levels of the electr'Onic ground state.
Contribu'tions of excited states (To ;. 90000 cm-l., ~) are
G, B, and D are our' fits of data from
VibI'ational-rot<ttional levels are represented by the polynomials given above.

Dabrowski and Herzberg (~).
also used where appropriate.
Da'ta fI'olJl Durie <'l.'"ld Herzberg (6), McKelldr et al.
0), Brannon et al.
(8), and Stoicheff (~) were
Observed HD data extend to vm:x :: 17 for G and B, -:; '" 15 for D, but only v
1 for H.
We estimate
polynomials Hand L by isotopic relations from those of HZ {~} in ordel' to provide a. Sitllild.r extrapolation to high J va.lues.
Our H polynomial differs from Ho and HI
(!. ~)
by less than the experimental tmcertainty.
Out' combination of Hand L should be
consistent with our adopted approximation for the infinite ser-ics 0') of ro'tational levels.
We assume that f has the form
proposed by KhachkuI'uzov (!Q) ~nd WOOlley e't al. (!.!.). We assume il linear approxim"tion (!.Q.) for the limiting values (J
)
max
of rotational qUdntum numheI'. Values in the J max equation are estill'.ated by comp6I'ison with He and D2 (~-' so that J
is
max
consistent: wirh oDserv.ation for HI> (~.> of <!I rovibrcltion,!l level at J ;::; 5, V" 16.
Thermodynamic functions are calcula'ted using 1973 fundamental eonsta.nts (12), 1915 atomic weight of H, and 1973 isotopic
Results apply either to IH2H or to HD containing H of na'tural ~b\Jndance. even though the vibC'ational2
["o'tational constants are for lH H.
Maximum difference between thermodynamic functions for 12H and HD is 0.0002 gibbs/mol in
Il!4S$ of D (ll)
So.
Our calculations agree to within 0.002 gibbs/mol (or kcall:noU with those of Woolley et al. ( 1 ) up to 2000 K.
appro'l<imate Cpo values of NBS (~) differ by less than 0.04 gibbs/mol in the range 3000 to 6000 K.
con'tribution (R In 6) to entropy and Gibbs-energy function.
We
The more
omit the nUClear-spin
0.302
0 .. 302
0 .. 102
0 .. 302
0 ... ).02
-Jsl88
0 ... 302
0 .. 302
-7 .. 128
-7.. 468
-1 .. 601
0.302
O.. .30Z
0 .. 302
-1 .. 147"
-7 .. 08
-8 .. 028
-8 .. 168
-8 .. )09
0 ... ,)02
0 .. 302
0 .. 302
0 .. 303
0 .. )03
We
performed the direc't sutllJ'!lation -with an extended version of a. pragram written by W. H. Evans and provided through coopeI'ation of
D. D. Wagman, both of the U.S. National Bureau of Stal1dards.
negligible at 6000 K.
References
H.. 147 (1970).

!?' 199 (197U.
1.
G. He['Zb~rg. J. Mol. Spectrosc.
2.
w.
3.
14.
8. Abrcunowitz et a1.. U.S. Natl. Bur. Std Rept. 10904, 239, July, 1972.
JANAf Thermochemical Tables: H2 (g), D (g), 3-31-77.
Z
1. Dabrowski and G. Herzberg, Can. J. Phys. ~. 525 (1976).
5.
R. Thorson, J. MoL Spectrosc.
!!,
G.
R. A. Durie and G. Herzberg, Can. J. Phys.
7.
R. W. McKellar, W. GOEltz, and D. A. Rams,,-y, Astrophys. J. ~. 663 (1916); as quoted in (~).

P. J. Brannon, C, ft. Church. and C. W. Peters, J. Mol. S~ctrosc. ?!.., 1f.4 (1969).
8. P. Stoicheff. Can. J. Phys. ~, 730 (1957),
8.
9.
10.
July 31. 1972 (NBS); JUIloe. 30, 1977
0.003 keal/mol
B :: 45.66910 - 2. 03184SY .. 7. 27360xlO- l yl _ 1. 8282loxlO-2y3 .. J. 06Jl8xlO-3y4
0 .. 29,
44 .. 879
45 .. 110
45,.336
+5 .. 556
45 .. 772
G", 3815,1<031' -
0 .. 296
20 .. 619
21 .. 51'6
11 .. H'5
-2 .. 889
.!:.
Symmetry Number :: 1
where Z :: J(J1'l>, Y :: v+l/2, and we omit subscript v on G.
0 .. 289
0 .. 292
0 .. 29"
0 .. 301
0 .. 301
0.301
0 .. 301
0 .. 301
9~4(H
590(1
5 .. 114
b.U5
7 .. 128
8 .. 002
8 .. 188
2 .. 1116
3 .. 521
4 .. 246
4 .. 9H
18 .. 020
18 .. 901
19& 181
53.41118
53 .. 753
60000
0 .. 285
-3 .. 442
210
l!.Hf29B.1S :: 0.077
E '" G - G + F :: G - G .. BZ - DZ2 + HZ3 _ LZ4 + '"

o
0
0 .. 230
0 .. 256
-0 .. 183
-0 .. 926
-1 .. 069
0 .. 079
0 .. 078
0.002 xcal/mol
Direct Summation of Electr"Onic Ground State:
O~ll.5
0 .. 077
0 .. 015
0 .. 011
0 .. 066
0 .. 061
4']..631
41 .. 89'"
44 .. 150
44 .. 399
54 .. 002
S8QO
-0 .. )50
-3 .. 581
-3 .. 719
-3.858
-3 .. 9,1
-It .. 135
9 .. 08'
DH
t.HfO'= D.079
locK.
0 .. 018
0.018
0 .. 018
0.017
0.018
GF'W :: 3.022002
S298.15 :: 34.3431: 0.008 gibbs/mol
INFINITE
0 .. 251
0 .. 271
0 .. 27,
50 .. 562
50 .. 89'5
51 .. 211
5t .. 530
51.834
9~
5600
'5100
100 .. 491
40 .. 858
41 .. .,z1!
41 .. 550
Ctl.8i'8
0 .. OJ9
-0.010
-0.. 211
0 .. 301
O.. Ml
0 .. 301
9 .. 358
5100
5200
5300
5400
550C
39 .. 110
100 .. 109
(IDEAL GAS)
0.001 kca.l/mol
Vibrationdl Ilnd Rotational Levels (em- l )
-3 .. 021
-3 .. 166
-3 .. ]04
9 .. 314
seve
38e8~~
39 .. 292
0 .. 017
';Gr'
0 .. 023
O.Ol2
0.020
0.020
0 .. 0[9
3600
]900
4000
4600
4100
4800
4900
~"J09
38 .. :)93
---
-0 .. 353
-0 .. 496
-0 .. 639
14 .. 5~T
15.. 413
16.216
360C
4200
4300
4400
4500
37
-0.685
0 .. 000
4Z .. n ...
4l .. '500
42 .. 79643 .. 063
43 .. 361
48.121
:nOO
41(lO
34 .. '982
104.090
Ground St<'lte Configuration 11;+
0 .. 000
1 .. 000
6 .. '976
6 .. 97'9
0
100
ZOO
DO ::
804 (1960).
A.
G. A.Kha..::hkuruzov. Opt. Spectrosc. !Q.. 455 (971).
11.
H. Ii. Woolley, R. B. Scott, and F. G. Brickwsdde, J. Res. Natl. Bur. Std.
12.
CODATA Ta.sk: Group on Fundamental Constants . CODATA Bulletin
13.
IUPAC COlTllll.ission on Atornic Weights. Pure AppL Chern. ~, 7S (1916);
!.!..
!:1..
379 (19'<8).
December. 1913.
!Z..
589 (1974).
DH
J:
)0
en
IT!
IT!
....
)0
DEUTERIUM HYDRIDE UNIPOSITIVE ION (Rt+)
DEUTERIUM
(IDEAL
T. K
'0.
7~O12
310111'1
37 ~ 152
37 .. 418
U&95]
a.. all
l'n .. 751
0 .. 718
1. .. 1031
"'
.. z~n
351 .. 714
3154... 14353 .. '73
Z .. 116
2 .. 936
3.11'
""21
5.141.
359 .. )01
It.22~
40.821
1 .. 49"
1 .. 71'5
7 .. 9Z6
42 .. 113
8 .. 117
8 .. 281
1100
lZ00
46.. 995
41 .. ns
..... 4-26
U.37,
nOD
I .. U8
1 .. 572
.... 692
4Z .. 35f#
7 .. "1
1400
8~801
.9 .. 01"
e~
1'500
8 .. 901
49 .. 685
42 .. 81.3
43 .. 251
7669 .. 651
1600
1700
1800
19('0
lOOO
, .. ,"5
50 .. 262
.u.671
10 .. 546
9 .. 082
9 .. 166
9 .. 241
9 .. 327
50 .. 81(1
44.015
...... 46 ..
11 .. 450
12.. 363
13 .. 213
14> .. 212.
9 .. 406
9 .. 484
9 .. 562
9 .. 61t0
'9 .. HI
52 .. 163
1S3 .. 202
5).62.
9 .. 195
54 .. 812
9 .. SJ'2
55 .. 183
9.91t6
10 .. 018
1-0 .. 086
55 .. 54'"
55 .. 8'94
56 .. 235
3100
30\00
:noo
36CO
)JOO
noo
3900
4000
OG
41200
"1(;0
..... 00
10 .. 14i
10 .. 206
10 .. 260
10 .. 306
10 .. 3441>
5f .. 1O]
18..'913
1' .. 94'
20..933
21. .. 923
22: .. 92.2
23 .. 927
335 .. 516
-U.I29
-42 .. '93
lll .. 7"J
3,2' .. 101
121 ....19
-40 .. 279
)25 .. 142
Ul .. 8i6
321. .. 764
:119 .. 617
317 .. 515
-)3 .. 910
365.1.30
)6"'.i .. J2:l
366 .. 3U
366 .. 901
367 .. 492
368 .. 082
361 .. 612
369 .. 26]
36'IJ.8n
37Q .. It'U
3H .. o..,
371 .. 641
312 .. 2418
312 .. 852
371 .. 457
:U'.. 647
:u 5 .. 451
313 ... JOI
3U .. U6
30 ....43
306 .. 729
26~980
lH .. 065
37io.672
l7S.lIZ
1t9.2H
28 .. 001
29~ au
315.892
316 .. 502
Z91 .. 611'
30~an
371 .. 111
293 .. 0.1
Z90 .. 691"
281 .. ).n
304 .. 4'95
302 .. 2.0
199 .. 961
295 .. :36.
-31 ... 916

-:15 .. 124
-32.. 1(108
-)0 .. 574
-29 .. 1U
-21 .. 763
-26 .. 516
-25 .. HO
-24 .. 215
-21 .. 212
-22 .. 345
-21 .. "1
-20 .. 642
-1'9 .. '66
-19 .. 1.:14
-1.1 ..... 3
35 .. 211
5IJ .. 706
" .. 950
6Q .. UI1
6C ..US
50 .. &51
51 .. 059
51. .. 263
51. .. 46]
51 .. 65'9
} I .. 3'53
n .. n6
39 .. 415
380 .. 114
380 .. 701
361. .. 211
381 .. 855
382 ... 20
211 .. 164
218 .. 143
276 .. 301
273 ......
21l .. ItOD
-140: .. 981
-1. .... 504
-1.4 .. 04]
-U ...OJ
-13... 111
60 .. 6'"
60 .. 863
61 .. 076
61 .. 28.,.
61 .. 486
51.11152
52: .. 042
52 .. 228
52 .. 410
52 .. 590
40.. 439
41 .. 45.
42 .. "'12
"3..
44 .. 418
382 .. 911
333 .. 524
lI~ .. 06"
384 .. 593
38'5 .. U2
2.8 .. 921
2 ..... 441.
-12 .. 171
-12 .. )19
263 .. ,,"
261 .. 4.36
2'&"'1.1
-1.2 .. 01'
-1l .. 660
-ll .. Jl7
61.6&2
61 .. 17]
'2 .. 766
52 .. 939
JU .. 61'
256 .. 31'9
253 .. 850
.251 .. 302
-10",,1
.... 10 ...' ..
-10 .. 363
241 .. 145
-lO .. 061
-9 .. 112
9 .. 8''9
9 .. au
9 .. 7'30
9 .. 641
9 .. 562
5600
9 ..... n
nQQ
9~1"
S800
5900
9 .. 2"
9 .. 211
9 .. 1.22
lD~2U1
6Z~059
53 .. 110
62 .. 241
62: .. Ul
51 .. 211
53 .. 442
62 .. 588
62 .. 755
62 .. 918
63 .. 016
63 .. 230
53 .. 604
'3 .. 163
53.919
54.01)
'4 .. 224
n.
" .. Hl
46..456
41 .. 433
48 .. 402
-49 .. 362
316.117
50 .. 31451.251
52.. 192
)87.999
338 .. "2
.31I .. IJ!i
389 .. 291
389 .. 709
53 .. in
54.. 0)4
Sept. 30, 19i7
'TI
-t
-49 .. 151
24.. 939
2" .. 9S7
36 .. 317
l>
Heat of formation
U1 .. :54'
,z1S._1
S9 .. 19<i'
:z:
l(even and odd Nl
3M .. 538
318 .. 924
379 .. 521
'IJ .. 455
::2landN
"'41-38v/v
lIlax
max
max
tlectJ"onic stAtistical weight = 2 and rotational statistical weights
v
studies on H2 by Herzberg and Jungen (.;!) revealed a bias of .... 1. 0 cm- 1 attributed to a pressur-e shift in the spectra.
33.. 191
34 .. 238
10 .. 396
1.0 .. ]"16
to.. 341
10 .. 311
10 .. 261
Co.
l>
lIHfO'" 356.238.!:O.005 kcal/mol is obtained from that of HDeg) q) using the ionization potentidl !P(HD) = 124568.S.t.l.2 cm- 1
(356.159.!.0.001.! kcal/moU. Takez4w4 and Tanaka (2) deterlained IP = l24569.S!.O.6 cm~l from Rydberg spectra of flO.
Similar
.1.
50 .. 423
50 .. 639
10 .. 40i
-52 .. '41
""'0.."0
51 .. 935
'8 .. 381
re'" l.057
1)9 .. 140
48 .. 522
48.778
49 .. 029
"'.513
4'. 1'46
B, D, H. and L
-6I .. J95
-62 .. 194
-51 ..
10 .. 413
9 .. 'lI63
5l'Oail
11 .. 006
r.
).\4.. 250
142.'"
317.111
318 .. 322
510a
52ao
5]00
54CO
SSOO
Sl .. 2M
Sl .. 5U
47 .. U9
U .. -ft10
41 .. 1U
47 .. 990
48.259
17~0it!li
Electronic Ground State:
362. .. 1.10
362 .. 760
363 .. 352
363 .. '46
3l~1l5
'JOOQ
56 .. 5"
Shl90
" ' .. 887

" .. llS
46 .. 532
46 .. 840
15 .. 149
16 .. 0"
-121 .. 0n
-109 .. JAO
-95 .. )06
-14 ... :ISI
-15 .. 515
32 .. 156
10 .. 162
10 .. 100
10 .. 0]4
54 .. 429
4' .. 541'9
D H+
G _ Go + BZ _ DZ2 + H2 Z3 /CHf.LZ),
-251 .. '"
-1.'.""
-154 .. 225
~9.918
45CO
6000
,,, .. 0].\
ne
4'!t ..
45 .. Z00
3150.. 219
)48... 812
)41 .. 3M
345.. 151
:t
B:= 22.4643 - 1.03566 '( +- 0.0180076 y2 _ 0.00063;3616 y3

D:: 1.12041xlO- 2 _ 4.24035>:10- 4 Y + 1.26643xlO- S y2
H:= 7.26086x1Q-6 - 2.19375xl0- 7 Y and L = 5.06679xlO- 9
50.202
4600
4'00
4&00
4'900
52 .. 306
351 .. 606
r = G - Go + BZ - DZ2 + HZ3 _ LZIJ +
where Z := N(N+l). 'i :: v+1/2. and we omit subscript v on G.

G'" 2012.19 Y _ 50.5532 y2 + O.050ll-2lP.' y3 _ O.016319li y!.i
SI .. 665
!I
'H.Hl
'hUO
41 .. 818
6 .. 171
7 .. 028
159 .. 856
360 .. 'Ul
360 ... 99'
36' .. 581
l!lZ .. MZ
2r;
-Z.0 .. 2U
10 .. 314
1.0 .. 395
1.0 .. 40&
(')
39 .. 741
40 .. 311
40 .. 857
1000
]Zoo
:nco
III
40) .. 145
44 .. 38'9
4'1.3)Jt
46 .. l98
J8 .. 5~7
39 .. 150
~Hf29S.15 '" [357.7"'2] ked/mol
.... Kp
E '" G - Go
300
.00
1 .. 210
AHfO '" 356.238 :t O.OOS ked/mol
Direct SUl!!IMtion using Ene.rgy-Level Equations for the
WI"
354.. 991
2600
2100
2800
2900
3000
:'"
MIt'
1'H .. 142
2400
2500
ii
::II
JI"' ..1lll
0.000
23DO
:::r
_....
U"-I:r'_
-2 .. 05'
iilFW '" 3.021453
Vibt"dtional and Rotational Levels (em-I)
37 .. 152
7 .. 109
DH+
(IDEAL GAS)
= 61.518 .t O.OOS kul/mol (IID++ft+D)
ShB,15 '" 37.152 :t 0.01 gibbs/mol
51.152
2100
2200
'<
( HD+ )
7 .. 0U
10.
.0.
'V
ION
Z..
")0
:::r
UNIPOSITIVE
GFW-3.021453
-------~~----~
Cpo
-(G"-H"_l(r
S"
ZOO
c:..
HYDRIDE
GAS)
DO
386.605
381.0&0
JI1 .. 546
213 .. 510
246 .. 119
2-U .. 604241 .. 021
n l .. 43 I.
ns..1l4
2:U .. 230
- " .. 19O
-17 .. 110
-16 .. 513
-16 .. 025
-15 .. 493
- .... SOf
-9 .. 241
- ' .. 914
..... 136
-1 .. 495
We assume
an equal shift for HD. adjust IP by -1.0 cm- l and incI"ease 'the uncertainty due to this adjustment. 6Hf'Q is converted to bHfhs
by use of JANAf <.~.> enthd.lpies (H O - Hha) for H D UD + 4nd e- (g).
The difference in bHfi9S between HD+ and HD should not be
2
2
interpreted as a room-temperature ionization threshold clue to inclusion of these enth.!llpies <lU'ld to threshold e1'fects not'ed by
Rosenstock et a1. (~).
The adopted spectroscopic IP(HD) receives strong support fl'om a value calculated indirectly from experimental values (U of
DaCHD) and IP{H) combined with the theoretical value <.> of D'QCHD+); this indiI'ect value differs by only 0.3 cm- l . F1.I.t'ther;ore,
IP(HD) can be predicted (.) approxilllBtely from t.hat of H2 (or D ) using diEfer-ences in :tero-point' energies (1) of the diatomic
2
moleCl..lles a.nd the.ir ions. Predict~d values of IP(HD) deviate from the ohserved value by -16 cm- 1 (based on H ) and +16 cm- l
2
(based on D2 ). Inclusion of an empirical adjustment for the difference IP{P) - IP(H) overcorrects the predictions, giving
deviations of +14 em -1 (based on H2 ) and -l~ em -1 (based on D 2 ). The average of devia. tions deri ved from H2 and D2 is ZoeI'o.
suggesting that the slight discrepancies are due to the approximate nature of the prediction. An appl"mdlM.te Photoionization
result, re.viewed by Rosenstock et aL (~). deviates fI'om the spec'tI'oscopic result by '\.130 cm- l .
:t
1'1'1
::EI
a::
on
:t
1'1'1
a::
n
l>
r
m
r
1'1'1

Therm.odynamic functions for or'tho-par4 "equilibrium" HD" are calcula.ted by direct sunamation using the energy-level equations
listed above. We use 1913 fundamental constan'ts (~) in an extended version of a computer program written by W. H. Evans i5nd
provided by D. D. wagman of the U. S, Nationdl Bureau of Standards. Excited e.lectronic states are neglected because they do
not contribute significantly. The electl"'onic statistical weight is ta.ken equal to the multiplicity since we neglect the very
JfJ
.....
small rotationa.l splitting (!).

+
Coefficients of the energy-level polynomials are calculated from the theoretical values of H2 el) using rho:: 0.866117 in
isotopic equations. These polynomials are confirm.ed by six rotation-vibration transitions (vs..,3. ~2) ohserved between 1642 and
1
1869 cm- by an infr4red lase.r-resonance metho<l C,!).
Our polynomials predict these transitions within 0.1 cm- 1 . We give t.he
polynomial coefficients, especially higher order ones. to many more digits than ar'e justified by their accul'<lcy. The equations
are very approximate near Nmax but, judging by H + (J). this should have little effect on th.e thermodynamic functions: even at
2
6000 K. The a.pproxi!M.t.e v
is derived from the G polynomial.
max
+ +
1
The thermodynamic functions include contributior,s from quasi-bound levels lying above DaUW ..,..H f.D) = 21516 cm-. At 5000 K
these levels COntribute 0,39 gibbs/mol to Cpo and 0.048 gibbs/mol to the Gibbs-energy fu~ction. Their contrib1..rtion is
negligible below 3000 K.
Limiting rotational quantum numbers N
are estim.ated from H2 ' H2 and HD (.!.) by cOlllparing energy
max
increlllcnts and rotational quanta found above thf! respective values of DO' The crUdity of these estimates lJlB.kes Cpo a.t 6000 K
somewhat more u.ncert.!lin than in the case of H '"
2
CD
en
c:
"U
"U
1'1'1
a::
1'1'1
:z:
-t
,!,>.
Refe.rences
1.
JANAF Thel'mochemical Tables:
H (g). D {g). H+(g), D""(g). e-(g) 3-31-77; HD(g) 6-30-77; H +(g), HD+(g). D:/(g} 9-30-77.
2
2
2
2.
S. Takezawa and Y. Tanaka., J. Chem. Phys.
~.
6l{S (1972).
!:!.,
~25
3.
G. Herzbet'g and Ch. Junge.n, J. HoI. Spectrosc.
4.
H. H. Rosens'tocK, K. Draxl, B. W. Steiner and J. T. Herron, J. Phys. Chem. Ref.
S.
G. Hunter and H. O. Pritchard, J. Chern. Phys.
6.
D. Vil14rejo. J. Che.m.
7.
S.
E. R. Cohen and B. N. Taylor', J. Phys. Chem. Ref. Data !..' 633 (1973).
w. H. Wing, G. A. Ruff. W. E. Lamb and J. J. Spoezeski. Phys. Rev. Lett.
Phys.
::!.
~.
(197'2).
Data~,
Supp, 1 (19.71).
2153 (967).
40111 (1968).
:!!.
11.j98 (l975).
D H+
jiI
....
til
at
.....
~
'V
o
;:I
::u
~
DEUTERIUM
([DEAL
Ii'
~....
....
z
$"
....
II)
01
I\;'j
T, II:
HYDRIDE
GAS)
ION
(HD-)
DO
DH-
S"
...,----(G"-H"_)!T
=:
[29.0
.t
Ir-H"_
-Z .. 069
100
.""'''''''---4Hf'
ACt'
x2r~
LocKp
57 .. 730
We
B.
7~ln
]thlB
36.Ul
300
.00
500
T ~ 119
7.358
T.MS
36~ 151
3d~236
36 .. 113
36.395
39 .. 908
36~9J6
'00
7~'16
4l~327
700
BOO
900
1000
8 .. 150
8 .. 346
8.509
8.6 .. '5
.... 2:.5065
31.5'52
38 .. 182
38 .. 800
2 .. 26'5
3 .. 066
39 .. 396
39 .. 96'9
4 .. 736
1100
1200
1300
8.161
8.860
.... 6 .. 3CJ3
1400
1500
9.023
9.091
4a~'j38
42~OU
49.163
42~'\>6'9
1600'
9.15 ...
42~90b
1100
1800
9.211
1900
20(10
9.314
9.362
49.751
50 .. 308
5'3.836
51.336
51.81 T
2100
2200
2300
Z(goOO
2500
9.401
2600
2100
Z800
2900
3000
noo
3200
HOO
3400
3'500
3600
3100
3800
HOD
40130
4100
ItZOO
a.9"
9 .. 2b.lf
9.451)
'J.lt91
9.531
9.'570
9.608
9 .. 645
9.68.2.
9.717
9.152
47 .. 159
41~S72
U~S*
56 .. 815
-41 .. 6"'6
0 .. 013
'56 .. 273
0 .. 716
1 .. "6
550 .. 803
55 .. 357
56 .. 818
57 .. 072:
57 .. 441
-25 .. 107
54.936
5<\.536
'54 .. ISO
53 .. 1'72
53 .. 400
57 .. 891
58 .. 42:4
'59 .. 01)5
59 .. 6]4
60.105
3 .. 893
5 .. 594
6 .. 41.65
1 .. 346
8 .. 236
9 .. 135
10.041
10 .. 95]
U .. 8?1
63 .. 332
64.161
-'5887
-9.348
65 .. 016
65.896
66.198
67.722
68.666
-8.881
-8 .. 471
-85110
-1 .. nO
-1.501
~1 .. 2"'6
-1 .. 015
-6 .. 805
-6. .. 615
-6.+\1
"-9.567
52.275
52.714
53 ~l 35
51~ 539
53.929
44 ~848
45.19b
45GS12
4'5.851
46~ 172
1565li6
Ib~ 539
11 .. 486
18.<1137
19 .. ]'92
49 .. 1M
48 .. 761
48 .. 3'54
47 .. 9'\-5
47 .. 5H
69.631
54 .. 305
54.669
SS .. OZO
5S.361
S5 .. 6ilJl
'\-6 .. 478
206351,
Zl~H4
He 72'9
460175
H .. 1l9
..6.105
"'".063
225280
470343
23.250
"'6 .. 287
41.616
2oi\>~2.?4
41.882
48.140
48.19)
4i8.639
-48 .. !lI80
2OS.201
2e. .. UU
21 .. 165
26 .. 1'52
49 .. 11S
49.HS
10 .. \36
9.954
57.487
51 .. 160
58e0Z7
'58.281
58.'542
5b~3Z2
56mblS
56~9Z0
57eZ01
58 .. 792
59.036
59.215
"lOa
4400
.soo
10.118
10 .. 210
10.241
59.509
59 .. 139
4601)
10 .. 272
59 .. 964
496570
49 .. 790
50 .. 006
35 .. 154
36~ 167
40 .. 251
4 faa
4S00
10 .. 303
lOeB,.
",900
'.iOOO
10 .. 365
10 .. 396
6<:).826
5100
5200
LO .. O\21
61.012
10 ..... S6
52 .. 125
5300
5400
5500
6l.235
lO .ft88
10 .. 51'9
10 .. 550
61 ...... 3<11
61.6031
61 .. 824
52 .. 298
52 .. <1169
52 .. 637
52 .. 802
5600
SlOO
5E10Cl
5900
6000
10.580
10 .. 611
62.01 ..
62.202
10~6'+1
62 .. ]81
1.0.671
10.702
62 .. 569
MI.. 1 8ft
62 .. U'
H .. 1.33
32.134
33 .. 137
3'+ .. 141
50 .. 217
50.424
50 .. 627
50 .. 827
5.1..022
5.1. .. 214
51 .. 403
51 .. 568
SI .. 770
51 .. 949
60 .. 403
60... 616
~.143
52.965
51 .. 12S
53 .. 283
53 .. 439
'53 .. 593
31 .. UU
38 .. 203
39 .. 225
49~966
"5.868
45.448
45.027
44 .. 605
44 .. 181
41 .. 7'56
43 .. :no
42.903
42 .. 415
42 .. 04t1
41 .. 616
41~ltl5
40 .. 753
40 .. 323
39 .. 889
39~455
39 .. 020
70~6l6
71 .. 618
n~6l8
13.61(;
75~
800
16e885
77~985
7'9 .. 099
81l~2Za
-5 .. 656
-5 .. 557
-5 .. 465
83 .. 694
84 e 87S
-5 .. 300
67 .. 273
88 .. \90
89 .. 111
90 .. 955
-5.089
-5.028
-4. 1nO
92~205
-4.915
-l1li.86'"
-4.815
~4 .. 169
-4 .. 726
93 .. 46 f
94.. 136
96 .. 01"
91 .. 306
18 G 585
18.150
11.71~
101 .. 236
J7~l.n
50 .. 61'8
51 .. 731
52.800
'53 .. 866
54 .. 934
-5 .. 380
-5 .. 225
-S .. I'S
2eo
45 .. '+26
46 .. ""70
4-7 .. 518
48~ '563
49 .. 621
-6.281
-6.136
-6 .. 001
-5.877
-5.762
8l .. l70
42 .. 312
H .. J41
44 .. 385
1ol ..
-12 .. 122
8l~526.
86 e 068
98 .. 606
99~911
36 .. 841
36 4 4,04
105.246
-4~510
35 .. 968
35 .. 531
106e 600
101."62
-4 .. 480
-4 .. 452
35~094
109.13)
14 .. 6S9
-"~4Z5
110.. 712
-.ft~)99
H .. 22S
3) .. 190
33 .. 351
112 .. 099
11).4')
32~'2S
32~49S
;; [26.3] em-I
'" [0.259J cm-
=:
l"e
:1
= [l.15J
The heat of formation at 0 K for HD-(g) is bl!lsed on the electron affinity (EA) value from a Rydberg~Klein-Rees con-
figuI'ation-in'teraction calculation for H 2 -
(V.
This study by Sharpe
q)
led to EA<H 2 ) = -2.5 eV.
AssUSling this value
The adopted I:A (1 2 ) value

is suggested to be the more reliable v<llue of eight studies considered by Rosenstock e't <11. en.
In terms of molecular orbitals, the ground state for HD-Cg) is the OSO' )2 (2po ) 2r st;tor. involving two bonding
g
u
u
2
electrons and one antibonding electron. We would expect, however, the ground state to be (Iso g) (lsO'u). As s'tated by
Hassey (~), we should expect only a weakly-boWld molecule as compared with HD{g:) for which the ground state has no electron in
<In antibonding orbital.
OUr' <ldopted calculated EA (HD) vl!Ilue is consitent with this viewpoint.
Further discussion. of the
HD-(g) ion may he found in Massey
(~).
lIHfO is converted to llHf

bY-USC of JAnAF (~) em:hdpics (H'O - H
) for D (g), "2(g}, DH-(g}. and e-Cg).
6Hf 29a should
298
2
29S
not: be interpreted as a room temperature electl'on afinh:y due to inclusion of these enthalpies ",nd to threshold effects
discussed by Rosenstock et 41
(~).
Heat Ca.pacity and Entropy

+
The vibrational constants for H2 -(g) are estimated to be the same as in the isoelectronic species He 2 (,?).
::t
The v:lbra.tional cons'ti1nts for HD-(g) are calculated from those for E -(g) using isotopic relations. The internuclear distance is
2
estimated to he ""8% larger than thdt for He +{g). The 8ilJ!le rellftiof'lship appe<U'ed to exist for 'the (N -, NO, 2 >1-) isoe1ectronic
2
2
series. Be is calculated from re whereas <3 is calculated assuming a Morse function for the ground sta'tc.
e
The ground and e'Xc:i1:ed electronic states are discussed in detail by M<lssey
No excited state contributions l!re
included in 'this cl!I.lculation.
<.=:).
References
1. T. E. Sharpe, Lockheed Report LMSC 5-10-69-9 (1969).
2.
JANAF TherlOOchclT.ical Tables:
3.
H. H. Rosenstock,
4.
H. S. W. Massey, "Negative Ions," Jrd ed., Cambridge University Press, Car,bridge, IS76.
5,
B. Rosen, Ed . Spectroscopic Data Rel<ltive to Diatomic Molecules," Pergolmon Press, New 'fork, 1970,
1(.
H(g), H-(g), DZ(g), H (g). and e-(g). 3-31-77; "2-(g), 9-30-77; HD(g). 6-30-77.
2
a.~d J. T. Herron, J. Phys. Chelli. Ref. Data~, Supp. 1 (1917),
Draxl. B. W. St:einer.
-" .. 68S
-4 .. 646
-4 .. 609
-4 .. 514
-4 .. 54l
lD2 .. S63
103 .. 900
H" .. 895
U6 .. 3(M.
Ul .. 721
'the latter value is calcula'ted for dissociation into ground st<lte D(g) and H-(g) or O-Cg) and H(g).
-U .. lliD
51 .. 906
51 .. 525
12 .. 195
Ct
-18 .. 240
-16.H9
-14 .. 481
-B
. 2""
-10 .. '12
13 .. 124
14.658
:is valid for HD-(g) and using auxiliary data (~). we calculate lIHfO = 57.73:!:lO kcal/llIol and DOOm-) '" 29.0tlO KC<ll/mol;
61 .. 757
.. 128
~3
w x
[19.0] cm- 1
-21e089
62. SlO
6i.OH
[l~73Jcrn-1
Hea't of fonnation
-31 .. 182
SZ.Z~13
~40115
"'3 .. 325
-41~!92
53.029
52 .. 658
44$'\>88
56.011
10.115
10.l47
.u .. an
560 .. 282
51 .. 1.-.1
50.754
SO .. 361
9 .. 181
9.82l
9.855
9 .. 938
9 .. 921
9.987
10.019
10.051
10.083
40e5U
0 .. 000
DH-
llHfi9S.15 = [56.'292) kca1hnol
E1ec'tronic Levels and _~\l.antum Weigh't

State
i~
&i
ZOO
19B
4,30666
4<\ .. 659
45.563
i\;HfO " (57. 73 ~ 10] kcal/liloi
10J kcal/mol
S298.15 (36.11 .t O.lJ gibbs/mol
GFW=3.022551
~---"'cp"
UNINEGATIVE
GFW " 3.022551
(IDEAL GAS)
DEUTERIUM HYDRIDE UNINEGATIVE ION (HD-)
-4~375
-4 .. )51
-4.329
-".301
-4 .. 288
Sept. 30, 1977
DH-
1:IT!
,.r
IT!
ooot
MONODEl.Fl'ERO-WATER (HDO)
MONODEUTERO-WATER
(IDEAL
GAS)
(IDEAL GAS)
GFW :: 19.02140
DH0
DHO
(HDO)
Point Group
AHfO :: -57.91+3 :t 0.015 kcal/mol
S298.15 :: 47.658 gibbs/mol

Ground State QuaIl'tWil Weight'" 1
GFW-19.021
AHf29a.15 :: -SB.6IfS .t O.OlS kca.lImol
Vibra.tional f'requencies and Degeneracies
T, K
C
100
2CO
.. 8
'00
.00
'00
000
.ce
oac
900
1000
-1
~
_mM
c-------~~mM------_
Cp.
S'
0 .. 000
1 .. 959
1 .. 9n
8 .. 015
0 .. 000
tNFIMITE
-2 .. )72
38 .. '940
44 .. "59
Ijl .. 658
54.170
"'8 .. 39<\
41' .. 658
'"'1~5n
-51 .. '943
-51 .. 188
-51.9"]
-51.464-
-D .. 181
0.000
-58 .. 415
-58 .. b+'
-51!1 .. 651
8 .. 018
8 .. 311
8~615
8 .. 951
9 .. 302
9 .. 651
10 .. 008
10 .. 345
-(G"-W_Jrr
W-W..
&Hr
41 .. 108
50 .. 062
51.,949
41 .. 658
41 .. 978
48 .. 589
0 .. 015
0 .. 8)"
-58 .. 650
-5111.882
1 .. 680
53 .. 5-49
54 .. 95'5
56 .. 220
51.318
58 .. 450
49 .. 286
,,9 .. 91)1
50 .. 6'9'1
51 .. )76
52 .. 030
2 .. 558
3 .. 411
4 .. 419
5 .. 4(2
6 .. 420
dGI"
-55 .. 736-
-55 .. 11S
2723.66(1)
1402.80(1)
3707.47(1)
LocKp
INFINITe
125 .. 585
61 .. 904\
40 .. 855
-509 .. 101
-5'\ .. 70S
-51 .. 635
40 .. 5'0
29 .. 889
,21 .. ""3
-59 .. 302
-59 .. U6
-59 .. 65l
-59 .. 799
-59 .. 928
-52 .. 523
-51 .. :170
-50.,20G
-4'9 .. 019
-H .. sa,.
16 .. 041
13.116
11 .. 903
10 .. 4S0
-60.0ltl
-60 .. 139
-.6 .. 591
310
-.~ .. 136
-42 .. 896
e4l .. 650
9.258
8 .. 263
1 .. 4.20
6 .. 696
6 .. 068
Bond Distances:
O-H :: 0.9584 A
O-D :: 0.9584
Bond Angle:
H-O-O :: lO!.i. 45
IAISIC
15.827 x 10-1 <0 &3 emS
Heat of Formation
ThU'o. and second law (where possible) analyses of the :nore recent determinations (.h-~) of the experimental equilibrium
19 .. 131
constants, Keq. were made for the reactions:
(A)
H 0(g)" HD(g)
2
HDO{g) .. H (g), and

2
(B)
H 0Cg)" D 0(g) :: (
2
2
HOO(g).
Spectroscopic values for the heats of reaction, llHt'Z98, of (A) and (S) were based on th~ zero point energies of H 0, D 0, and
2
2
!iDO given by Mulston (.) and Wolfsberg (~) and H , HD given by Herzberg ar:d Monfils (~).
The earlier work on (A) cited by
2
1HlO
1200
10.665
10 .. 96'"
1400
UtO
1l .. ./t91
11 .. f2./t
noo
U~240
16CCl
11 .. 935
12 .. 126
1800
1900
2000
12~JOO
noo
12 .. "\>58
12~60J
59.451
60.192
61 .. 281
62.123
62 .. 924
63 .. 688
64.411
6S .. 115
65.785
66 .. '-21
52.660
53~2U
53. alta
54.4Q9
54.951
'l5."n
1.'1110
8 .. 552
9.662
10 .. 1'99
U .. 960
56 .. 939
13 .. 143
1,4 .. 341
15 .. 5068
16, .. 806
57 .. 396
16.. (159
S5.'H8
S6.~6
51 .. 842
58 .. 2H
19 .. 326
2:o..6Cl6
21 .. 8<107
23 .. 198
.2100
2200
.2300
24Ce
2:500
12.134
12~ 8SS
12 .. 965
13.066
1.3 .. 160
61 .. 0'H
61 .. 6"'1
680215
bE .. 768
69 .. 3O't
59 .. t02
59.500
24~510
260(;
2100
2800
ZqOO
3000
13 .. 246
13 .. 325
13~ 399
13 .... 68
13 .. '532
6S.82Z
70 .. 323
10 .. 809
H0280
HoB8
5O;.U7
60 .. 264
60 .. 632
60 ... 'in
61 .. :H2
25 .. 830
2"~ 15111
28 .. 495
29 .. 838
Hol/38
-60 .. 418
-60~46'5
-60 .. 506
-60 .. 543
-60 .. 515
-60 .. 604
-60 .. 630
-6a~654
-60 .. 677
-60 .. 698
-60 .. 119
-40 .. 401
-3111 .. 11>8
-37 .. 893
-31'; .. 636
-35 .. 3177
4 .. 601
4 .. 214
3 .. 866
-H .. 116
-32 .. 854
-31 .. 591
-30 .. 321
-2~ .. 062
3 .. 550
3 .. 264
'3.002
2 .. 162
2 .. 541
-21 .. 796
2: .. 336
2 .. 1"'1
1 .. 972
1&808
1 .. 655
-60~n9
-26~529
-60 .. 161
-25 .. 262
-23 .. 99""
-22 .. 125
~bO .. 782
-60 .. 804
5 .. 513
5 .. 033
32 .. 545
33 .. '907
35 .. 2H
36,.647
38 .. 024
-Ml .. 821
-60 .. 851
-60 .. 815
-60 .. 902
-60 .. '930
-21 .. 1t5S
-20 .. 185
-18 .. '913
-17 .. 642
-16 .. l6'i1
.I. .. '5l3
1 .. 379
1 .. 253
1 .. 134
13 .. 81t5
61 .. 68>\1
62 .. 019
62 .. 341
62 .. 667
62 .. 981
H0234
7".614
14 .. 985
1503"'7
15 .. 701
63 .. 289
63 .. 589
63 .. 884
64 ... 173
64 .. 457
39,.""06
.. 0 .. 192
42 .. 182
H .. 517
44 .. '914
-60~959
-IS,. 0'95
-13 .. 821
-1.2,.546
-11 .. 210
-'9 .. 9'2
0 .. 916
0 .. 816
0.122
0 .. 632
0 .. 5",6
64 ... 136
6S .. 009
65 .. 217
65 .. 541
65 .. 800
4;6~ 316
47 .. 780
4;9 .. 188
50 ... 599
-61..135
-61 .. 176
14 .. 093
140123
14 .. 151
160041
16031!15
76 .. 117
71 .. 041
71 .. 3'5 ....
52~CU
U.118
U.,204
14 .. 2]0
I 4., 2 '5"\>
14 .. 2.78
71 .. 670
17 .. 915
7802741
78 .. 568
78 .. 8'56
6b .. 055
66 .. 305
66 .. 552
66 .. nit
61 .. 032:
7, .. 139
7'90417
79 .. 690
7~ .. 959
800222
&0 .. 48Z
80 .. 731
80 ... 988
81 .. 235
81 .. 478
3400
350Ci
72 .. 153
72061'5
13 .. 036
13 .. 4"'6
3600
3700
13 .. 841
13 .. 883
40GO
130'160
13 .. 996
'tlOO
14~030
4Z00
4300
44GO
14~O62
noD
-60 .. 299
-60 .. 363
Kirshenbaum (~) is in poor agreement ex<:ept for 'that of Hf!rrick, Kirshenbaum, Brown and Herrick, Crist, Davis (~Hr296 =
ll.Hl:'isB for the reliction (C)
928'130, 921 cal/mol; I'espectively).
cal/mol (l-,!l) assuming ideal
solution~
(see
~
"1:1
::r
'<
!III
-4S(,(;
46(0
Hec
it8CC
13 .. 'iZ2
n::r
49CC
5000
5lce
14~300
5200
5300
540e
14.]22
14 .. 344
H .. 3U
It
:xl
It
:'"
III
<
...~
:"
P
!AI
...
5500
l't~38S
5600
S7(J0
1~ ..
40S
lIh42it
5900
1.ft.461
14 .. 419
sect
6000
14~<\4;3
-60 .. 991
-61 .. 02""
-61 .. 059
-61 .. 0'96
298
of HDO(g) - H 0(g) of -845-!5. -852:'.:10, -852::12, and -851tlO <::a.l/mol,

298
2
An average value of -8501:10 cal was added to I1.Hf
of lilO(g) to obtain t.Hf298 HDOCg).
the table, were used to calculate values of uHf

respectively (see D2 0 and HD tables).
Reaction
298
Source
Cerrai et a1.
Suess
Temperature, K
q>
(~)
Huiston
(~)
Wolfsbcrg
(2,>
Kresge, Chiang
-915.::20
0.041;].10 (-864tJO, O.l2:!:O.07)a
-92l:!. 5
0.05.::0.05 (-955!:29, 0.09!.O. 09)d
8~
715
-61 .. 265
-61 .. 314
0 .. "65
0 .. 387
0.313
0 .. 242
0 .. 114
53 .. 429
54~ 848
56 .. 27(;
51 .. 694
5 ...... l21
-61 ... 361t

-6[ .. 418
-61 .. 413
-bi .. 531
-61 .. $91
-2.309
-1 .. 024
0 .. 262
1 .. 548
2 .. 836
0 .. 110
0 .. 048
-0.012
-0 .. 069
-0 .. 1240
61 .. 267
67 .. "\>98
67 .. 725
67 .. 949
68 .. [70
60 .. 550
61 .. 9al
63 .. 414
M .. 849
66 .. 281
-61 .. 654
-61 .. 720
-61 .. 788
-61.8'59
-61 .. 931
4 .. 125
5 .. 1,16
b .. 707
8 .. 000
9 .. 2'5
-0 .. 171
-0 .. 228
-0 .. 277
-0 .. 32.4
-0 .. 369
68~
67 .. 126
69 .. 168
10 .. 611
7l~ 056
73 .. 503
-62 .. 006
-62 .. 081t
-62.163
-62.245
-62 ... 32'9
10 .. 590
U~<U6
-0 .. "13
-0.456
-0 .. 497
-0 .. 537
15 .. 787
-0 .. 515
388
68~602
68 .. 813
69 .. 02Z
69 .. 227
-61~220
July 31, 1972 (NBS). June 30, 1977
11 .. 887
13 .. U6
Wolfsberg
Spectroscopic
-928:!:lO
Spectroscopic
-937:!:lO
(~)
aSecond law:
(~)
bH!"298' S29S(obsv.-calc.);
1.>73
56:!:1l
63:!:1l
(3. 75'::0. 08)~

(3. 74:!:0. 04)
273.15
58'13
(3. 74:!:O. 02)b
298.15
50! J
(3.
358.15
62~
(3.8010.04 )b
298.15
'1St 5
(3.8510.03}b
298.15
!>7:!:22
55.tlO
Spectroscopic
70:!:]0
I""'
76~0. D2)b
I""'
m
In
.....
CO
0:1
II.)
b Keq a't 'temperature ci'ted.
en
l'he 'thermodynamic functions of this table are analogous to 'thost! in tile JANAf table for H 0{g) {ddted March 31, 1961):
2
friedman and Haar (~) applied their non-rigid-rotor, anharrnonic-
oscillator' treatment (with vibrational-rotational coupling terms and low-tempe:t"'il.ture rotational corrections) 'to the infrJlrecl(17,16).
extrapOl~ed-
IS = 3.060 X la-liD, Ic = 14.271 x 10-
40
gm
In the present table for HOO, 'the values of Cpo of fr:iedman dnd fla;;r
(except with a te::'m in T- 2 ) from 5000 to 6000 K.
I
':: 1.211 x
A
fl."'orr, friedman and H.'!ar (!..).
The National Bur-eau of Standilrds prepared t.his
table (li) by erhical analysis of data existing in 1972.
References
1.
2.
3.
14.
b.
6.
7.
B.
9.
10.
11.
12.
13.
14.
15.
16.
17.
lB.
19.
E. Cerrai, C. Ha1"chett:i, R. Ren7.oni, L.

271 (l95li).
oo
:I>
bot:h tables are taken from friedman and Haar (!..).

spectra analyses of Benedict et al.
m
s:::
::D
m
s:::
bt!tween 1.0000 a."ld 5000 K were
.....
:::t:
(;
273.15
297.95
Spectroscopic
l>
."
:::t:
~i..i.!...Ljt~~?5/mol
353 -
(~)
Hulston C)
6HI'298' cal/mol
32'1 - 1015
Pyper, Newbury. and

Ba1"'ton (~)
1.. 022
-1 .. 434
-6~ 1'55
-4 .. 813
-3 .. 592
H 00.) .. D 00.) :: 2 liDO CO has been dete:-mined to be -32!:1

2
2
(We c",lculate Keq (C) " 3. 76!:O. 011. from Keq (9) = 3. 76:!:0. 02,
and Keq (C) '\.,3.8.
Rc,,"c'tion C, see text
lsce
noo
(~
l.15LtO.006 C~,> at 298 K, and PO(H 0)/PO(HDO) :: l.073-tO,004 (!..) at: i9B K.) lIHr
of {B} was calculat~d
2
29B
from the difference in heats of vaporization dt 298 K of D2 0(f.) - H 0( .. ) " 33U8 cal (see D 0 table), ar:d HDO(!) - H 00.. ) ::
2
2
2
183120 cal (!:.:).
Values selected for lIHr
based on non-spectroscopic and spectroscopic work for (A) .'Inc (9), underlined in
PO(H 2 0)!PO(D 2 0)
Friedmdn and Shiner

13 .. 592
130648
U.I01
13 .. 150
110797
HCC
:noo
58~694
-60~225
-.5 .
Co.
l>
c:
."
."
I""'
m
s:::
m
z
.....
Roseo, H. Silvestri, ana S. Villani, Chern. Eng. Frog. Symp. SeI". 50 (1),
--
H. Sue~s. Z. Naturforsch. l.a., 328 (1949).

J. W. Pyper, R. S. Newbury-;-and G, W. Barton, Jr., J. Chern. Phys. 1'6, 2253 (iSB7).
L. Friedman and V. J. Shine'(", ,fr., J. Chell'.. Phys. 1;L!., lI.639 (1966) A. J. Kresge and Y. Chiang, J. Chern. Phys. 49, 1439(1968>'
J. R. Hulston. J. Chel'l'l. Phys. SO, 1483 (969).
H. Wolfsberg, J. Chem. ?hys. ~ 1484 {l969}.
G. Herzberg and A. Monfils. J. Mel. Spectrosc. 5, 482 (960),
1. Kirshenbaum, "Physical Properties a.nd AnalysIs of Heavy Water," McGraw-Hill, N.Y., lS51.
E. Doehlemann, f. Lange, Z, Physik. Chern. 173A, 29!> (1935).
v. P. Skripov, 1. V. Povyshev, Russ. J. PhYS:-Chern. 36, (2),162 (1962).
W. C. Duer, G. L. Bertro!!nd, J. Chern. Phys. 53, 3020 TI970).
\.0'. A. Van Hook, J. Phys. Chern. 72, 1234 (19"L
\.0'.11, Jones, J. Chem. ?hys. 48,207 (968) [see C. Liu. W. T. Lindsay, Jr., J. Chem. Eng. Datl! 15, 510 (910)J.
A. Narten. J. Chern. ?hys. 4103lB (1964).
A. S. fri.edman and L. HaaI'-;-J. Chem. Phys. 22, 2051 (1954).
W. S. Benedict, N. Gailer, and E. 1<. Plyler7'""J. Chem. ?hys. 21, 1301 (1953),
W. S. Benedict, H. H. Claasen and J. H. Shaw, J. Res. Natl. 'Ur. Stds. 149. 91 (952).
S. Abr4JOOwitz et aI., U.S. Na'tl. Bur. S'td., Rep'!. 10904, 239, July. 1972.
10
D H0
.....
0:1
CI
Co)
NO
;;:
...
DEUTERO-IMIDOGEN (ND)
DEUTERO-[HIDOGEN
~
I
(IDEAL
::I
r
....~
E:
.,
)
GAS)
DN
Cpo
S"
...
0 .. 000
6 .. 959
6 .. 962
6 .. 969
0 .. 000
37 .. 118
Itt .. 94]
'00
.00
6 .. 969
1.(103
"0lil .. 161
500
1 .. 088
.00
ZOO
44 .. 724
46 .. 716
48.3U
-(G"-II"_l(f
UIFtNUE
50 .. 915
45 .. 361
.. 4 .. 124
~4 ..
724
"lI4 .. 998
1t5 .. '516
DN
f1Hg ::: 89.7
_
If'-II"_
.... - - - - -
&HI'
-2.061
89~693
-1.:UO
0 .. 000
89 .. 10589 .. 100
69 .. 1"00
0 .. 013
0 .. 711
1 .. 415
89 .. 100
8'9 .. 101
69 .. 703
-0... 684
&GI"
..... ".
89 .. 693
89 .. 249
S8 .. 794
81 .. 35Q
INfINITE
-195 .. 050
88 .. 3~1
-6it .. 3S6
-48 .. 019
-38 .. 217
81~ 888
81 .. 435
State
bOO
100
1 .. 221
7 .. 183
49 .. 650
5C .. 775
51.112
aD
.00
1000
7 .. e14
~3 ..
"
1100
8 .. 013
1200
1300
i.",,00
lSOO
8 .. U8
8 .. 249
8 .. 3,,1
6 .. oCt35
54 .. 250
5#t .. 952
55 .. 608
lbee
HO{J
laDO
1900
2000
8 .. 512
8 .. S82
8 .. 644
8 .. 100
8 .. 751
51 .. 349
H .. 86?
5JJ,.36Q
5e .. 828
'5'i .. 276
2100
2200
2300
2400
2500
8 .. 798
6 .. 640
8 .. 880
8 .. 916
8 .. 950
59 .. 704
60 .. 114
2600
2700
8 .. 98Z
zaoe
2900
3000
3100
32:00
:,UOQ
'HOO
3$00
3600
3700
3800
3"100
ltOOO
4100
""200
4300
4~OO
noo
~6(lO
9000B
9 .. C39
9 .. 06b
9 .. 091
9 .. 115
9.138
9.161
9 .. 182
9 .. 202
9 .. 222
9 .. 242
9 .. 260
9 .. 279
9 .. 2'96
9 .. 314
9 .. 331
9 .. 347
9 .. ]61t
9 .. 380
4700
480Q
.. 900
9 .. 196
9 .. 4il
9 .. 427
9 .. ~+2
51)00
9.16J'
'HOC
9~47Z
5200
9~486
5400
9 .. 501
9 .. 515
9 .. 529
'Boa
5S0C
56ClO
5700
5800
5900
6000
9 ... 543
9 ... 557
'9 ... 571
9 .. 58S
9 ... 599
52 .. 671
493
56 .. 22'1
56 .. 802
"lI6 .. 099
"116 .. 68&
41 .. 263
'''1 .. 814
U .. 342
2 .. 130
2 .. 860
3 .. 601
-1
i~
X 3 l:-
it .. :nl
5 .. lSI
-64.. 761
6 .. 753
7.,512
8 .. 402
9 .. 241
51 .. 043
10.. (189
5l .. ,UQ
51 .. 801
52 .. 1'59
52 .. 504
to .. 944
11 .. 805
5 .. 945
86.068
-31 .. 682
-21 .. 014
-23 .. 512
85 .. 60'9
85 .. 1~8
-20 .. US
-18 .. 609
89 .. 181
89 .. 806
611\0 .. 685
84 .. 22.1
~16 .. 825
12 .. 672
1) .. '545
~15
.. :n8
83 .. 75.
-14 .. oao
89 .. 862
83.,286
82..,811
-12 .. 066
89 .. 861
89 .. 898
89 .. 915
69 .. 931
89 .. 947
al .. 816
81 .. 403
80 .. 930
80 .. 456
89 .. 825
69.844
82 .. Hl
2422
50.6
9.9993
e1 ern-I
0.252
,
!'.e.t.2:
1. 040
Heat: of Formation
llHf 298 of ND(g) minus NH(g} was calculated fl:'oIll the JANAF thermal functions and 'the zero point energies of H (g), D (g)
2
2
[given by Herzberg and Monfils (!)l, NH(g), and ND(g) [given by Hauo. e't al. (~)J. AHf
of ND(g) was ca1cul<ttO!!d frot! this
298
of liH{g) (~).
Z98
Heat Capac! ty and Entropy
The molecular constants whic.h .are given for NH .tn the ..TANAF Thermochemica.l Tables
effect.
48 .. 1I~5
49 ... 325
"119 .. 783
50.. 222
50.6U
Elect'ronic States and Molecular Constants

1
&t
we' cm~~, c.ll,-l
~, em-I
-91 .. 029
89 .. 709
89 .. 120
89 .. 734
89 .. 750
89 .. 768
86 .. 981
86 .. 525
5 kcal/rnol
6.Hfi98.l5 :; 89.7 t 5 KC<51/mol
vl!lue a.nd the JANAF selection for .1Ht
800
GfW :: 16,0208
5 kc:allmol
S29B.15 ;:- ~It. 72 It gibbs/mol

Symme1:ry Numbel"':: 1
----tlbml.... ~
T, "
Do = 75.11
GFW=16.0208
7 .. S54
7 .. 1'19
:II
(NO)
(IDEAL G..a.S)
(1)
were adjusn:-d for- the isotope
The National. Bureau of Standards pr~p8.red this table (~) by critica.l dnalysis of data existing in 1972.
Using
molecular constants and l!.Bf" selected. by NBS (~). we recalculate the table in ter'DlS of 1973 fundamtlntal constants (.), 1975
atomic weigh'ts (~). and current JANAF reference states for the e.lements.
-13 .. 001
-11 .. 248
-10 .. 526
-9 .. 88_
-9 .. 309
-6 .. 192
References
1.
G, Herzberg and A. Monfils, J. Mol. Spectrosc. .. 482 (1960).
2.
1. Haar, A. S. rI'iedman, dnd C. W. Beckett. NBS Monogr.!lph 2D, 1961,
J.
JANAr Thermochemical Tables, 2nd. Edition. NSRDS-NBS 37, June. 1971.
5.
CODATA Task Group cn Fundamental Constants, CODATA Bulletin ~, December. 1973.
6.
WFAC Commission on Atomic Weights, Pure and Applied Chem .
S. Abra.mowitz. et aL, U.S. Na'tL Bur'. Std., Rept. 109010, 239, July, 1972.
52 .. 836
5) .. 158
H .. 469
53 .. 110
'504 .. 062
14.. 422
15 .. ]04
16 .. L90
17 .. 0eo
61 .. 601
61 .. 9 .. )
62 .. 2H
62 .. 589
62: .. 81i6
511\0 .. 346
54 .. 621
54 .. 888
6) .. 195
55 .. 648
55 .. 888
56.IZl-
25 .. 221
64 .. 306
56 .. ]52
56 .. 515
26 ... l40
21.060
64 .. 56b
6<1 .. 619
65 .. 066
65 .. )06
65 .. 512
56 .. 193
57 .. 001
51 .. 216
57 .. 420
51 .. 620
27 .. 9U
65 .. 171
65 .. 996
66 .. 216
66 .. 431
66 .. 6H
51 .. 816
58 .. 008
58 .. I.'H
58.381
32 .. 615
33 .. 548
).\ .. 482
58 .. 563
J.6 .. 154
66 .. 8Il108
61 ... 050
61 .. 2"8
61 .. 443
67 .. 631t
58 .. 741
58 .. '915
5'9 .. 087
59 .. 255'59 .. 421
31':1 .. 2:33
39 .. 115
40.. 119
41 .. 064
90 .. 18"
90 .. 165
90 .. 161
I}O .. U9
90 .. 191
67 .. 913
67 .. it89
f117.aOb
606 .. 523
66 .. 041
-] .. 229
-) .. 13'
61 .. 821
68 .. 005
68 .. 186
68 .. 364
68.538
59 .. 584
59 .. 7~4
59.90Z
60,,057
60 .. 209
-42 .. 010
42 .. 958
'1:3 .. 9(1
44 .. 658
45.. 610
90.,191
90 .. 192
6~ .. 55IJ
65 .. 015
64 ... '9Z
64 .. 109
63 .. 626
-Z .. 809
-2 .. 1]5
90.192
90.193
90.193
68.71,0
sn
60 .. 360
6f:I ..
60~soe
6'9 .. 046
69 .. 209
69 .. 311
60 .. 653
60 .. 191
60 .. 939
46 .. 164
401 .. 119
U .. 675
49 .. 633
50.. 592
60 .. 5Cl8
60 .. 6&1
61 .. 252
63~485
U .. 766
6ff .. ~0
55 .. 148
55 .. 401
79 .. 980
79 .. 50S
11i.,029
89 .. 961
69 .. 916
895990
90 .. 004
90 .. 0!.l
18 .. 552
78 .. 015
18 .. 810
90~029
17 .. 596
19 .. 110
90 .. 042
90 .. 054
90 .. 065
90 .. 0U.
11.973
20.. 612
21 .. 511
22 .. 4es
23 .. ]96
24 .. 308
ZB.e9C4
29 .. 829
30 .. 156
31 .. 685
3S~
417
31.. 293
n .. ll9
7'& .. 63'9
76 .. 160
75 .. 680
-8 .. 324
-7 .. 898
-1 .. 509
-1 .. l'S]
-6 .. ezs
-5 .. 302
74, .. 120
74 .. .239
73 .. 759
-5 .. 103
- ... 917
-4 .. 7-\1
-4 .. 516
90 .. Ul
90 .. U9
90 .. 146
12 .. 796
rZ ...H.
11 ... 833
11 .. 3"0
lO .. l!I6a
90 .. 158
90 .. 164
90 .. 169
90 .. 113
90 .. 118
90.180
90 .. 193
90 .. 1'93
90 .. 194
10 .. 386
69 .. 904
69 .. 421
68 .. 938
68 .. 45'5
63 .. 143
62 .. 659
62 .. 111
'90 .. 195
61 .. 693
90 .. 196
61 .. 211
)10
en
m
m
"""
-5 .. 513
75 .. 200
90 .. 153
(')
:J:
75 (l976); ,!?., 589 (l97<.
-6 .. 522
-6.242
-5 .. 962
-5 .. 740
90 .. 086
90 .. 096
90 .. 106
90 .. 115
90 .. 1.23
11 .. 277
.::2..
)10
-1t .. oU9
-4 .. 211
--\ .. 131
-3 .. 998
-3 .. 872
-3 .. 152
- ) .. 6)1
-3 .. 528
-3 .. 424
-] .. 325
-3 .. 051
-2 .. 967
-2 .. 8al
-2 .. 663
-2 .. 595
-2 .. 526
-Z .. 46111o
-2 .. 402
-2 .. 343
-2 .. 285
-2 .. 230
July 31, 1972 (NBS); Juni! 30, 1977
DN
DEuTERO-HYDROXYL (OD)
DEUTERO-HVDROXYL
(IDEAl
T, K
GAS)
GFW~18,
-(G"-w...)(T
H"-tr'_
MIl"
102.860 .t 0.33 kcal/lIIlOl

::0
8 .. 751
.00
7 .. 116
'116 .. 69'9
41 .. 29,z
47 .. 868
.,.8 .. 419
45 .. 943
8 .. 715
1 .. 288
50 .. 281
51 .. 396
2 .. 149
70O
2 .. 812
8 .. 713
8.688
5 .. 8CJ'9
6..689
1.492
8 .. 305
9.128
7 .. 7"16
1000
7 .. 566
7 .. 108
52.377
53 .. 260
!i'I .. OM
HOD
1100
1300
1400
1500
7 .. 843
7.. 961
8~ 081
8 .. 183
8 .. 215
51t .. 806
55.. 493
56~ 136
56 .. 138
51.]06
409 .. 443
409 .. 919
1600
1700
1800
190(l.
8 .. 351
8$432
8 .. 499
8$ 559
2000
8~6t4
51 .. 84')
58$352
58 .. 836
5<; .. 2'97
5'ge137
SlD618
51 .. 999
52 .. 16652 .. 116
53 .. 056
60 .. 15<;0
60 .. 563
60 .. 951
61 .. 324
61 .. 68<\
53 .. 367
7 .. 1t23
8 .. 664
nco
8.710
2300
2400
2500
8 .. 152
8 .. 791
8 .. 827
2600
UClO
280e
2900
3Q()0
8e860
8 .. 891
3500
3800
3900
4000
8~qZO
e~~4a
8.'974
8.998
9~ 021
9 .. 043
ge065
9.085
9.104
9.123
9.141
9~ 159
9~176
'rJ .. 192
9 .. 208
62.031
62 .. 366
62~ 690
63 .. 003
6.3 .. 301
50 .. :H1
50 .. 806
51 ~221
'H .. l0"
5<\ .. 010
54 .. 101
54 .. 595
54 .. S15
55~149
55~410
5So666
5S.916
56~ l5~
3 .. 608
4 .. 351
5 .. 121
8~356
1 .. 375
1 .. 056
O.. 73a
8 .. 331
0 .. 1\21
18.606
19so\93
20.38'"
21.211
22.113
8.304
8 .. 276
8.245
8 .. 213
8 .. 178
O~ 105
-0 .. 209
-0 .. a16
-1 .. 148
8 .. 143
8 .. 105
8.066
64.955
65.205
51 .. 289
11 .. 599
57~49:q
28.. 510
7 .. 931
1 ... 890
65~448
57 .. 105
51 .. 907
58 .. 104
29~
1\23
1.91\1
30 .. 338
31~2 55
1 .. 191
7 .. 739
58.298
58.487
58 .. 613
32 .. 1 T3
33.093
34 .. 015
34.938
35. Be3
1 .. 686
1 .. 631
1.SH
7 .. Sib
1 .. 1t56
-5 .. 08"
-5 .. 317
-5 .. 67C
36...189
37 .. 117
7 .. 3941
1.331
1.266
7 .. 200
1 .. 132
-5.901
-6 .. 2'51
-6 .. 539
-6~ 826
-1 .. 112
1.062
6.991
6 .. 918
-7 .. 396
-1 .. 618
-7 .. 960
~h843
-8 .. 240
6 .. 167
-8 .. 518
6 .. 6'90
6 .. 611
6 .. 530
-8 .. 196
-9 .. 012
1) .. 4011>8
-9 .. 61'9
-9 .. 890
64~436
64.699
65 .. 686
65 .. 'Q18
66~
5300
5400
5'500
9 .. 384
'9 .. 398
68.161
68 .. 349
68 .. 527
68 .. 702
68 .. 875
60 .. 658
'tl .. 41\Z
<102 .. 317
"1>3.313
~4 .. 251
45~ 190
69.044
69 .. 211
69 .. 375
69 .. 536
69 .. 695
60 .. 807
60 .. 953
6l .. 096
61 .. 238
61 .. 318
<\-6.130
"'7 .. 072
48.016
"'8 .. 960
49~ 906
9 .. U8
-0~513
23 .. 012
23.973
24.816
25.782
26..68'11
9 .. 342
9 .. 356
..
8~4S2
56.396
56 .. 627
56 .. 853
51.073
63 .. 602
63 .. 888
64 ~ 166
5zoo
l?-
3 .. 963
3 .. 635
1 .. 695
SlOO
:'
-0.121
-0 .. 619
-0 .. 530
S~535
8 .. 40]
8 .. 380
III
C} .. 1t12
"' .. 291
8~553
8 .. 424
59 .. 034
9 .. 011>26
9 .. 011>40
9 .. 454-
-0 .. 98'"
14.22:1
15.090
15.963
16.840
17.121
59a209
59 .. 382
59.551
59 .. 717
59.861
5600
5100
5800
5900
6000
4 .. 953
+.622
S .. 4441
67.207
61 ... 07
61&602
61.nlt
61.'+82
<
8 .. 615
8 .. 593
8 .. 573
3 .. 4-63
61~OO4
.Iii
5 .. 623
5 .. 281
11 .. 646
12.0\'\119
13 .. 357
9 c 210
9 .. 284
9 .. 299
9 .. 313
9 .. 321
9~:HO
5 .. 96"3
8 .. 662
8 .. 638
3 .. 309
2 .. 985
2 .. 661
2 .. :)]8
2 .. 016
4600
4700
4800
4900
SOOO
III
8~157
8 .. 511
8 .. 500
9 .. 240
9.255
'rJ~Z24
8 .. 148
9 .. 9(PO
10.799
itlOO
"200
"'300
4400
4500
:'"
-2 .. 422
Ql .. 969
-1 .. 629
-1 .. 365
-1 .. 156
0 .. 013
0 .. 126
1 .. 436
3600
:xl
6 .. 651
6 .. 305
45 .. 302
.. 5 .. 582
'116 .. 109
HC(l
-S .. 610
-4 .. 016
-3 .. 060
45 .. 3 .. 6
47 .. 3'96
48 .. 980
3ltCO
!II
1' .. 1'01
loolSl
7 .. 000
1 .. 165
7.100
1 .. 108
3100
3200
3300
::r
411
j:!
8e 74>8
2'.
300
.00
500
2100
::r
A2E"'"
-1 .. 467
-0.. 711
0.000
eoo
'<
-18 .. 289
-8 .. 192
-5 .. 650
51 .. 819
'115 .. 962
.. 5 .. 302
.00
~
'V
x ni
1 .. 355
1.167
IItS
66 .. 361
66 .. 583
66 .. 196
58 .. 955
60.041
60 .. l<JQ
60 .. 355
60.508
38 .. 646
39 .. '>17
"D .. ')09
8 .. 02lt
7.981
6 .. 364
-0 .. 8+2
-O .. 3ZJ
-0 .. 26"
-0 .. 220
-0 .. 116
-0 .. 137
wO .. 10Q
-0 .. 067
-0 .. 017
-0 .. 009
0 .. 011
0 .. 041
0 .. 063
Q .. 084
O~
0 .. 153
0 .. 168
-Z .. 991
-3.294
-3.596
-3~ 896
-It. 195
0 .. 132
0 .. 195
0 .. 201
0 .. 218
Ih229
-lt w "93
0 .. 239
0 .. 249
0 .. 258
0 .. 261
0 .. 21'5
-9~]46
B2 l:-40'
18.013502
8.659
0.3 kcalllllol*
;t
0.29 kcalh'llol
cm-
-1
103
0 .. 121
0~137
::;
2720.9:
4q.2
354710
2322.6
55.1.J
6B769
681.1.3
55.6
139.7
Be! COl-I
10.02
!:e' em-I
rc ' A
0.29
0.970
9.198
0.322
1.012
2.91
0.25
1. eo
c...
:z
Heat of Formation
The heat of fOI'mation was calculated from 'the selected value for AHf~98 of OH(g), -0.27.10.3 kcalhnol (see OH "table, !)
the appropriate 'thermal functions. and zero poin't energies of H (g). D {g), OHeg). and ODCg). The zero point energies of H (g)
2
2
2
and D2 (g) were taken from Herzberg and Monfils (!.). The zero point energies of OH and OD include the Dunham correction (see
HerzbeI'g and Monfils C~)).
The molecular' cons'tants are those given by Rosen
COf\!j'tants taken from Herzberg (l.).
(~)
with the exception of the spin-coupling
~
"'1'1
-I
::I:
::D
s::
o(')
;'Heat Capacity and Entropy
0 .. ~2
-O~38.
-1.458
-1 .. 161
-2.,075
-2 .. 361
-2.687
-1t.7ea
~,
iii
LogKp
INFUUTE
-2sZ00
O=
.6Hfi98.15"' 9.71+8
E J cm- l
State
4Gf'
8..60'9
1 .. 368
1 .. 046
1 .. 108
INFINITe
:r
8 .. 609
8 .. 667
' .. 122
0 .. 000
31' .. 148
U .. 4Q6
45 .. '302
0 .. 000
AUf
ItS.307 g:ilibs/mol*
0
'00
'00
GFW
DO
:r
S~98.15
_....
013502
~---""""""'---Cp.
S"
DO
DO
(OD)
(IDEAL GAS)
The vibrational and rotational constants of thO! I'espective eleCtronic levels we'l"e taken fl'om Rosen
the results wit:h those from. a m.ore exact treatment given by Ha,.!.r et: a.l.
negligible.
Below this, they may be appl"ecil!ible.
(~)
(,?).
Comparison of
indiCates errors in the table above
~OO
K are
::I:
O Z9B ' 8 298 , and CP298 be taken

These el"r'ors result frolll dealing !o.ith the ground
In particular, it is recommended that: H -H
ClS -2.151 ).;cal/r::ol, 45.307 gibbs/mol. and 7.156 gibbs/mol, respectively.

state (X 2 rr ) as two different. electronic states separated by 139 7 cm- l
rn
weights (1), and current JA.~AF refcrence states for the elements.
s::
o
~
References
-I
The National Bureau of Standards prepared this table (.) by C:I'itical analysis of data existing in 197:2.
Using molecu1a'r
constants and l>Hf o selected by NBS (,?), .... e recalculate the table in terms of 1973 fundamental constants (..), 1975 atomic
1.
G. Herzberg dnd 1\. Monfils, J. Mol. Spectroscopy
2.
B. Rosen, ::d . "Spectroscopic
DS1:3
~,
4 e:2 (l960).
3.
G. Herzberg, "Spec'tra of Diatomic Molecules," D. Van Nostrand Co., Inc . New York, 1950, 'PP 232, 561.
4.
L. Baar. A. S. fried1lUln, and C. W. Beckett, U.S. Natl. Bur. Std., Monograph 20, 19&1.
5.
S . .\bramowitz ct a1., U.S. Katl. Bur. Std., Repr. l090l.!, 239, July, 1972.
6.
aI
Relative to Diatomic Molecules," Pergal:lon Press, New York, 1970.
CODATA Task Group on fundamental Constants, CODATA Bulletin
7.
IUPAC CommiSsion on Atomic Weights, Pure Appl. Chern.
8.
~,
g,
.sn
....
December, 1973.
15 (1976);
12,
CD
5S9 (1914).
CD
I\)
OH(g).5-30-77.
en
c:
"'0
"'0
s::
m
0 .. 283
0 .. 2<:111
:z
0 .. 298
0.304
Oelli
-I
0 .. 117
0 .. 323
0 .. 328
0 .. 333
0 .. 336
0 .. 3U
0 .. ~8
0 .. 352
0 .. 356
Oc360
July 31, 1972 (ms); JUlle JO, 1977
Z
~
DO
..
.....
10
III
CD
U'I
....CO
~
"U
::r
0)
'<
!II'
::r
SULFUR MONonEVTEiUDE (SD)
(IDEAL GAS)
GlW :: 34.074102
III
13
::u
SULFUR
11oNODEUTERIDE
( IDE A L
GAS)
III
(S D)
DS
DO "
GFW-34,07lj102
DS
85.279 1.2 kCliIl/mol
lIHfO
5298.15 :: 48.138 gibbs/mol*
33.006!; 1.2 kcal/mol"
hHf29B.15 :: 33.1
!.
1.2 Kcal/mol
:""
P
<
...
0
100
200
,..
Cpo
S"
o~ooo
O~OOO
1 .. 214-
39 .. 176
45 .. 008
48.130
7&815
7 .. 172-
INFINITE
55 .. 033
'tileS"
"8 .. 130
7 .. 618
...
bOO
7 .. 170
53~51"
4' ..641
100
800
900
Q!I
1..000
7 .. 898
5.034
8 .. 162
8 .. 271
'.S4 .. 721
55 .. 185
56.739
57 .. 605
50 .. 283
'50 .. '905
5l .. 501
52 .. 069
~
CO
1\:1
7 .. 770
7 .. 669
-(G"-H"_)rr
.00
400
500
~---';bb.I...I - - - _
T. K
1t6~ 118
50 .. 391
52 .. 1(;1
-48 .. 130
409 .. 433
49 .. 003
HOO
1200
1300
HOO
1500
8 .. 318
8 .. 461
56 .. 398
59 .. 131
52: .. 609
8 .. 54<1t
8 .. 61.1
8.b70
59~&12
61 .. 044
'53 .. 611
54 .. 077
'54 .. 522
1600
1100
1800
1900
2000
8 .. 122:
8.16&
8 .. 810
8 .. 847
8.881
61 .. ~O5
62.135
62.638
63. U.5
63 .. 570
54 .. 947
55 .. 354
55 .. 14556 .. 121
56 .. 482
2100
2200
''''0
1400
2500
2600
8 .. 912
!t.9oftO
8 .. 966
8 .. 991
9 .. 0U
60~"it8
61t .. 004
64.419
64 .. 811
6S .. IQ9
65.567
210Cl
2800
2900
3000
9 ~035
9 .. 055
9 .. 0H
9 .. 09)
9 .. 110
65.'921
66 .. 262
66.592
3100
3200
3300
]1t00
3500
q~127
9 .. 143
9 .. 159
9 .. 1749.189
67 .. 518
67.808
68 .. 090
68.363
36ClO
31(10
3800
3900
4000
9 .. 204
9.218
9 .. 232
4l(l(j
9.2~6
9.260
53 .. 12.2
56 .. 830
57 .. '65
57 .. 489
5"1 .. 603
58 .. 106
58~~00
-1 .. 52(.
3),,1'59
33 s 171
30 .. 824
28 .. 478
26 .. 186
-0 .. 761
0 .. 000
:n.l00
0 .. 014
0 .. 786
1 .. 552
:U .. 098
32 .. "21
:31 .. 899
2 .. 32st
3 .. 101
3 .. '90 ..
4 .. nit
5 .. 536
31 .. 462
2~hl"'lt
23 .. 866-
21 .. 188
1..9 ... 809
31 .. 0&9
11 .. 921
17 .. 60;19
14,. 19"\
17 .. 103
14 .. 431
17,. 710
14 .. 068
LooK.
X !li
INFINitE
-67 .. 365
A2I;+
-11 .. 118
B',
-19.l'IJiS
c'n
-19 .. 045
-U .. 040
-9 .. 524
cm- 1
{,,:,,)
~)
cm-
CJ2
4.9lj9
0.101
30769
1r.17
liB 85
4.392
0.172
il23
59$66
1917.7
:29.3
4.532
0.105
1. 405
[1930.4J
[23.4lJ]
[lj.9lJ9]
[0.101]
63B72
722D5
71328
2
H t,
-1
~~~
23
D'~
G'.
-1
~~
&i
1930.4
E2r
f21:.
-7 .. 215
-5 .. 5'5
-4 .. 042
-3 .. 504
-3.014-
76717
79320
aOSSB
1. 345
c :: 1
6 .. 369
1 .. 2H
8 .. 062
8 .. 919
'31 .. 7214
17 .. H8
11 .. 728
I f .. 139
11 .. 149
17 .. 159
10..6:53
11 .. 528
12 .... 01
11.110
110719
11 .. 188
11 0196
11 .. 803
13 .. 2'90
14 .. 116
1.3 .. 102
-2 .. 7Z2
13 .. 331
12 .. 971
-2 .. '\29
-2 .. 181
Heat of forma"tion
12 .. 604
12 .. Zl4
-1 .. 968
-1 .. 783
1l .. 861
-1 .. &.21
-1 ... 418
-1 .. 351
-1 .. 238
-l .. US
The heat: of formation was calculated from the app!'cprid.te thermal func'tlons (see 'tables for' HS, DS, H , D , !), the
2
2
selected value for llHfi96 of HS(g) (33.3!1.2 Kcallmol. see table for HS(g), ]), and the zero point ener-gies of H {g) (,5). D (g)
2
7
(~). HS( g) (~). and DS (g) (~).
Tht:! D"clnham co!"rcct ions were made in rd. (~) for H2 (g) and D2 Cg) .
Spectro~copic cons tclnts
[1 .. 498
1l .. lZ8
10 .. 159
10 .. 188
tabulated in ref.
"H~at
15 .. 066
U~958
16 .. 853
11 .. 751
l8 .. 6S2
19 .. 554
20 .. "'58
(~) were used to calcul ... te the zer'o point energies of HS dnct DS including Dunham COI'::-ctions.
(')
Capacity a.. . . d Entropy
11 .. 809
17 .. 815
11 .. 819
11 .. 824
11 ~8Z3
10,,015
9 .. 646
9 .. 273
8 .. 902
8 .. 531
-0 .. 1'46
above QOO
11 .. 830
8.15'9
7 .. 786
1.413
1 .. 041
6 .. 670
-0 .. 686
-0 .. 6)0
-0 .. '579
-0 .. 531
-0 .. 4!6
constants and llHf o selected by NBS (:'l, we reQa1culatc the table in terms of 1973 fund.amental constantS (), 1975 atomic
6 .. 297
5 .. 92'5
5 .. 5'52
5 .. 182
4 .. 801
-0 .. 1t44
-0 .. 40'5
-0 .. 168
-0 .. 333
-0 .. 300
4 .. 4]1
4 .. 066
) .. 694
3 .. 322
2.,"4
-0 .. 269
-0 ... 240
-0 ... 212
-0 .. U6
2.582
2 .. 212
1 .. 840.
11 .. 821
68 .. 888
6oCi .. l,,1
6'9.]87
6'9G621
69 .. 861
60 .. 922
61 .. 141
61 .. 355
61 .. 564
28 .. 618
29.. 600
30 .. 522
31 .. 446
17 .. 817
11 .. 810
1l .. 804
11 .. 191
6l~
766
32 .. 311
U .. 1B1
61 ~'968
:n .. 298
11 .. 180
62~
164
62 .. 357
62 .. 5 .. 5
62 .. 129
34 .. 226
)S.155
36.. 086
37.018
11 .. 111
37 .. '952
11 .. 833
11 ~83oft
11 .. 8H
17.813
11 .. 833
11 .. 8:31
B .. 829
11 .. 826
-1 .. D42
The vibra:tional and rotational constants of the respective electronic leve:"s wer: t'aker. fr-om Rosen
-O .. '9'!UI
-0 .. 881
-0 .. 811
(~).
from a comparison
of this appro>cirua!:e calculcltion with lllOre exact rr:ethods (see HS(g) table, }) it is concluded that the errors are neglibible
it :is recommended tha'l: HCi-H

S29S' and CP2ge be taken as
298
-2.171 kC31/mol. 48.138 gibbs/mol, and 7.760 gibbs/mol, respectively.
These errors rtlsult from dealing with 'the ground state
(2n i ) as two different electronic states sepal"'.J:ted by 376.6 ern-I.
1(.
Below this, 'they ma.y be appreciable.
Tn par1:icula!',
l'he National Bureau of Standards prepared this ta.ble (~..> by critical analysis of data exis'ting in 1972.
weights (~). and current: JANAF" references states for the elements.
to 4000 K; above 4000 K our vcllucs trend slightly higher an.d at: 6000
gibbs/mol.
Using molecular
I(
4~OO
9 .. 328
~600
4900
50(10
9 G]42
' .. 3'>6
9 .. 310
9 .. 384
gen,
11 .. 161
11 .. 362
11 .. 559
11 .. 152
11 .. '942
62 .. 910
63 .. 088
63 .. 263
63 .. 434
5100
5200
'BOO
5400
5500
9 .. 413
9 .. 428
9 .. ,"3
' .. 4-59
9 .. 475
72 ... 128
12 .. ]11
12 .. 491
72 .. 668
72 .. 841
63 .. 161
63 .. 930
560Q
5100
5800
'900
600g
9 .. 4'1
9 .. 501
' .. 524
9 .. 541
9 .. 5"
73 .. 012
131 .. 180
13 .. 346
13 .. 509
13 .. 66'
63 .. 602
64 .. 010
64.H7
64.402
164.'54
64 .. 704
64.151
64 .. 9'91
65 .. 140
38 .. 887
39 .. 823
40 .. 761
41~ 700
+2 .. 641
4].583
" .. 52:6
45.411
0\6 .. 418
U.. 366
48 .. 316
49 .. 268
221
51 .. 116
,o.
-0 .. 161
1 .. 4011
-0 .. 138
-0 .. 115
-0 .. 0'4
-0 .. 013
17 .. 136
1.. 102
-0.. 0'540
17 .. 124
11 .. 712
O.1!2
-0 .. 035
-0 .. 01.1
0 .. 000
0 .. 017
11 .. 160
17.14q
11 .. 684
17 .. 670
0 .. 361
-0 .. 009
-0 .. 3n
-0 .. 145
11 .. 65!
11 .. 641
11 .. 626
11 .. 611
11 .. 5n
-1 .. 112
-1 .. 419
-i .. Me
-2 .. 2:13
-2 .. "1
11 .. 582
11 .. $68
-2 .. M1
-3 .. 31'
-3 .. 680
11.698
11' .. '55
11 .. '43
11 .. 5)2
-4 ..
0.'
- .... 411
JANAr TheI."!nochemical Tables:
2.
G. Herzberg and A. Monfils. J. 1'101. Spectrosc.
HS(g>, DS(e).
~,
H (g), D (g), 3-31-77.

2
2
482 OSSO).
3.
B. Rosen, "Spectroscopic D<!I.ta Re16'tivc to Diatomic liolecultes~" Pergamon Press, New York, 1970. fot" spin-coupling constants.
4.
S. Abramowitz et al., U.S. NC!.tl. Bur. Std., Rept. 10904, 239, July, 1972.
see L. HaaI', A. S. Friedman, and C. W.
Beckett, U.S. Natl. Bur. Std. Monograph 20, May 29, 1961.
5.
CODATA Task Group on rundamental Cons't.,nts, CODATA Bulletin ~, December, 1973.
6.
!UPAC Commission on titomie Weights, Pure Appl. Chern.
~,
75 (1976); ,!L, 589 (1974).
0 .. 0]]
0 ..
.0'"
0 .. 062
0 .. 076
0 .. 090
0 .. 103
0.115
0 ... 121
0 .. U9
0.150
0 .. 1.1
July 31, 1972 (NBS);; Juue 30, 1971
DS
rn
-4
~
the diffecence from the origin.al NBS table is O. O} 7
6-30~77;
1.
:x:
en
rn
Our calculated Cp vdlues .:agree with the NBS table up
References
4500
4800
32~CJ56
24 .. 0'95
25 .. 00'9
25.924
26 .. 841
27.. 759
68 .. 62'9
6CI'
32~956
59 .. 11t5
5'9 .. 993
60 .. 234
60 .. 469
60 .. 6'98
61 .. 219
Sta.te
-2~221
21 .. 365
22 .. 273
23 .. 183
7C .. 0'90
10 .. 314
10 .. 532
10 .. 146
70 .. '9'56
4100
AIIf"
58 .. 685
5S .. !I}61
5'9 .. 230
5'9 .. 491
66~910
ge274t
9 .. 287
' .. 301
'9 .. 315
4200
4100
H"'-W...
....1
DEU'I'ERIUM. DIATOMIC (D2)
DEUTERIUM;
DIATOMIC
(REFERENCE
STATE
2)
(D
(REFERENCE STATE -
GFW :: i.t.028204
IDEAL GAS)
to 5000 K Ideal Gas
D2
GAS )
IDE A L
DO '"
GFW-4.028204
105.070
.!.
0.001 kcal/mol
l1Hf'O ::
5298.1S ::; 31l-.620 .!. O. 01 gib~l5~mOl

Ground State Configuration tg
_______
T. II
Cpo
-{G"-H....)tr
re
H"-W...
MIl"
ACI"
0.000
c~ooo
7.2106
6.980
26.931
3l.S35
HeclO
INflNI
,,00831
.35.258
:H.b20
-2.0108
-1 .. 391
-0.685
0.000
0.000
0.000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
3t!.663
36.672
3d.BIt
31t.62Q
34.dqlt
35 .. 41Z
0.013
0.711
1 .. 4il
0.000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
OcOCO
0 .. 000
0 .. 000
where Z :::: J(J+l). Y :: y+1/2. and we omit subscript v on G, r, B. D. H. and L

G:: J1l6.3J4Y - 62.50516y2 + O.779756Sy3 - S.14826h:lO- 2 yi< .. 2.25748x10- 3 \,5 _ 6.301S4xlO- S yS
35.992
36.576
31.14]
37.685
38.201
2.116
2.u2B
3.551
4 .. 287
5.036
00000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
_6.S7040xlO- Sy5 .. 2.80134x10- 6 y5 _ 4.6B952xlO- By7

D :; 0.011525 - J. S876xlO- 4 y .. 4.1199xlO- Sy2 _ 4.1.1723xlO- 6 y3 + 1. 79S8xlO- 7 yl.l
H:; 6.55xIO- 6 _ 5.Ef2xlO- 7 y .. 6.03xlO- 8 y2 _ 2.1S'XIO- 9 y3
L:; 4.20xlO- 9 _ 6.32xlO- 10 y .. 4.35)(10-l1y 2
380691
39.160
39.606
6~
5.799
575
1.365
0 .. 000
J .. ooo
~ooo3Z
80166
40.440
8 .. 919
0 .. 000
OoOJO
0.000
00000
Dc 000
0 .. 001.1
0 .. 000
0.1.100
0.000
0.000
40.tl31
41.206
41.$61
41.915
42.250
9 .. 801
100 633
11 .. 4H
12 .. 323
13.119
00000
0.000
00000
0 .. 000
0 .. 000
0 .. 000
1.1.1.100
0 .. 000
0 .. 000
l4.043
14.'912
1.5e ISd
H 66'9
l1c 555
0 .. 000
0 .. 000
0 .. 000
CaGOO
0 .. 000
6.978
laO
6~"'78
.00
500
6.9SQ
7.019
o<e
Direc't Summa:tion of Electronic Ground S1:a:te:

E = G - Go +
r ::
B", 30.45273 7.079
J9~51
7CQ
1.17Z
'DO
900
7.290
7.423
7.56l
4Q.616
41 .. 582
4.2"0446
'd.ll7
1.b9d
1 .130
1.954
S.UlO
5.177
41t.M.O
45.272
4S.Bto!'
46 .. 426
lyte
11UO
1200
1300
1400
15(;0
11)00
(;.27~
1no
d.366
8.450
8.521
l.H)O
1%0
2000
iii
::u
S.726
HOO
0 .. 11:14
2<000
2500
8.1139
8.89l
49.666
500.055
50.430
50.70;2
2600
2100
8 .. Q40
51.141
51.480
5l.tlC1
52.125
52.434
4./0.046
44.315
44 .. 511
44.832
4S.,J80
Hlc 4 47
O~OOO
19.H3
20.244
21.l50
22~ ObO
0.000
0.000
0.000
52.733
45.)22
45.558
45.169
1,6.014
46.234
ltb.450
~.O33
~.O71
3")00
9.119
HOO
3200
3],,0
9c 160
9.201
9.240
9.279
9cBS
3tWO
HOO
40)00
4100
4200
4JOO
"loCO
Ideo
4600
41(.0
4800
4900
5000
5H.O
52,"0
5400
5500
....
<
:"
a.980
2dOa
2900
I
I
401
4d.840
... 2.574
1t2.687
43.191
43 .. 484
43.769
10
41 .. ~42
10 !;I.
d.SCJII
'BOI.1
9.356
9.39J
'1.430
SJ.O,25
53.308
!:3.SSS
53.tlS4
54.117
!;4.3H
5'i.~Z5
46.bbl
46.867
47~Ob9
'>1.461
54.~71
9.~O4
55.111
479267
9.540
9. ~15
9.010
9.044
55~34b
47 .. 461
47.652
47 ~839
48.0U
411.2:0.2
55.
76
55.aOZ
%.()23
9.670
~6.2lo0
9.111
9.743
9.714
9.a04
9.832
56.454
5b.o63
9.659
9.885
9.'109
ge 9 3l
56.668
51.070
51.268
57.463
57.65')
51.644
5d.OZ<J
4agH~
48.553
4d.124
48.8'93
49.058
o~ooo
0.001.1
0.000
0.000
OeODO
0.000
0.000
0.000
0 .. 000
O~OOO
0 .. 000
O.DOO
0 .. 000
o~aoo
22.914
2J.d92
24*814
25.HO
26.670
0.000
0.000
0.000
0.000
0.000
C~ 000
27.603
28.'541
29.482
30.427
31.376
0 .. 000
0 .. 000
0.000
0,,000
0.000
0.000
0 .. 000
0.000
32.3Z8
0$000
00000
0$000
0.000
0$.)00
00000
0.000
0 .. 000
0.000
0.000
OeOOO
OcOOO
00000
0 .. 01)0
0 .. 000
31.141
38.114
39 .. 0'90
40~ 069
1:11.050
O~JOO
0 .. 000
0.000
0.000
0.000
0 .. 000
0.000
0.000
0 .. 000
0.000
11 .. 000
0.000
0.000
0.000
0.000
00000
0.000
O.OvO
OcOOO
0.000
O.OolO
00000
1,).000
0 .. 000
0 .. 000
Cl.OOO
0 .. 000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
H.Za3
34 .. 2-43
35.205
36.172
49.22l
t,9 .. 3.t12
42~
lj9 .. 539
1t4~
~9.695
45~a04
1:13~
035
022
012
9~951
5a~lll
9~96?
9~9aQ
5.$.391
5.0.561
49.999
50.148
"b~9q4
5100
56eO
lO.ODD
5a~Hl
50.29~
48c99l
58.912
59.081
50.43'>1
50.582
49c992
10.all
O.GOO
O~OOO
0 .. 000
0 .. 000
0 .. 000
0 .. 1.100
0.001.1
0 .. 000
0 .. 000
0 .. 000
0.000
SbCO
lO~O12
0.000
0 .. 000
O~OOO
49 .. tl48
5'>00
6000
o~ooo
G - Go .. BZ - DZ2 ... HZ3 -
Li
...
'"
:::: G -
2 3
GO ... BZ _ DZ2 + H Z /(H+LZ).
Co.
)30
1.1D2Qlj.5Y .. 0.0295505y2 _ 5.99912xlO- 3 y3 ... a.37740xlO-lj y 4
vl'll4X ::: 21. Jm.s x :: 54 - 52V/Vma>l:

Normalized statistical weights:; 2/3 (even
J)
and 1/3 (odd
)30
"1'1
.....
::z:
rn
:D
J)
i!I:
on
Heat of FOl"mation
49 0 101
36CC
37C.C
(')
4',).-j57
1t7.4ol
d.b64
35CO
:7
10
43.964
2ltO
lZCO
34-(,0
!II
D2
VibX"atioTl41 and Rotational Leve.ls (em-I)
Lo&Kp
a
100
200
2.8
~
'tI
:7
'<
kC4.1/1l101
_DM
~~DM------_
S'
6Hf298.15 '" 0 kcal/tllol

Symmetry NUlDber ::; 2
45 .. 998
47 ~'i9Z
50 .. '993
0 .. 000
0 .. 000
0 .. 001.1
0 .. 000
O~OOO
0 .. 000
0.000
0 .. 000
O~OOO
0.000
0 .. 000
a.ooo
O~OOO
0 .. 000
Zero by definition.
negligible at 6000 K. Polynomials G. B. and D are our fits of datd from Stoicheff (~) and Bredohl and Herzberg (~).
Pclynominals Ii and L .sl'e estima.ted by isotopic relations from those of H2 '1) in order to provide a. similar extrapolation to
high J values. The adopted H polynomial is not more accurate than the relatively scattered data (3.-::), but it should be
more consistent with our adopted approximation for the infinite-series (r) equation for rotational levels. We assUllle that r
has the form proposed by Khachkuruzov (2.' and Woolley et al. (.2). We use a lint:a.r appl"Oxi.ma.tion for 'the limiting values (J
)
max
of rot:ational quantum nUlllher. Values in the J
max equation lU'e es'tirutted by comparison with H2 <.!). We omit the nuclear-spin
cont.ribution (R In 9) to entropy and gibbs-energy function.
O~OOO
We adopt ortho-parA "equilibriwn" D2 as the reference state at all temperatures.
0 .. 000
0.000
100 K (2,.
0 .. 000
Q .. OOO
0 .. 000
arising from extrapolation of the rota.tional levels.
O~OJO
0 .. 000
::z:
Heat Capo!!tcity and Entropy

These are calculated by direct summation (1) over vibrationa1-rota;tional energy levels of the electronic ground state
We per'formed the direct summation with an extended v~l'sion of ..,. program written by W. H. Evans and provided through cooperation
of D. D. Wosg;man, both of the U.S. Nation"l Bureau of Standards. Contributions of excited states (To:> 90000 em-I) are
Values differ from "normal" D2 only at
Our values differ from those of NBS '2.) by -0.003 (5000 to and -0.016 (SOaO K) gibbs/mol in so and -0.015
(5000 K) and -0.093 (6000 K) kcal/mol in !i.f-Hiss' The largest differences are about the same magnitUde <!s uncertainties
1).
rn
i!I:
(;
)30
;:m
r
rn
!P
.....
CO
CD
J\)
(I)
c::
References
1.
2.
3.
4.
5.
5.
7.
"2(g), 3-31-77.
8. P. Stoicheff, Can. J. Phys. ll. 731' (l9S7}.
H. Bredohl And G. Herzberg, Can. J. Phys. g, 867 (l973).
P. J. Brannon, C. H. Church, and C. W. Peters, J. MoL Spectrosc.
""rrn
2.2..
44 (1969).
i:
G. A. Khachkuruzov. Opt. Spectrosc. ~. L155 (197U.

H. W. Woolley, R. B. Scott, and r. G. Brickwedde, J. Res. Nlitl. Bur. Std. ::!. 379 (l9l!S).
S. Abramowitz et al.. U. S. Natl. Bur. Std., Rept. 1091.14, 239, July, 1972.
rn
:z:
.....
~hOOO
0 .. 000
0 .. 000
Q .. OOO
a.ooo
0 .. 000
0.000
Karch 31. 1977
D2
P
~
...
.....
.....
UI
III
N
CD
:..
II:
III
DEUTERIUM. DIATOMIC UNIPOSITlVE ION (D +)
2
:')
::r
f
:""
51
,r
~....
:'"
Z
...
jo3
:I
11:1
DEUTERIUM~
(I D E A L
T. K
0
lO.
200
2'.
GAS)
DIATOMIC
UNIPOSITIVE
ION
(D 2 +)
D2
= 62.017 .1 0.005 kcal/mol

5298.15 = 37.434 :!: 0.01 gibbs/mol
GFW=4.027655
.......---~
,---S"
Cp'
-(G"-H"'_J(f
GN
(IDEAL GAS)
DO
AHfo
AHf298.15
1uaJI_
R"-If'_
-2.068
dill"
fiGI"
LocK.
E :: G -
356 .. 666
Go + F :: G - Go "" BZ - DZ2 + HZ J - LZ4
..
:t;
G -
~ 0.329116
~ 0.00725916
11.~:k
.31' .. 434
0.000
358.U6
)5'1.1.0
-l60.834
G :: 16'-l3. 29 Y _ 33,7163 y2
] l .. ~M
O.OU
)55 .. 825
39.. 530
oItl.l12
31 .. 113
31&..
o..l.n
151~US
1 .. 463
358 .. 688
359 .. 2.2.1
)54.965
153 .. 914
-251.ZU
-193.9"-1
B ~ 1~.9825 - 0,564098 Y + 0.0080Hl1l y2 _ 0.000230173 y3

D :: lI.95379x10- 3 _ 1.54039xlO-lJ. Y ... 3.75711xlO- E y2
H:: 2.1S408x10- 6 _ 5.31503xlO- 8 Yand L'" l.00253xlO- 9
I .. 748
42 .. 560
'0.
1.987
38.. &52
39 .. 410
4t-O ..
2.2:,U
3 .. 012
1000
8 .. 1948 .. )72
IJI~ 52..,
0.713
" .. a5.3
1100
1200
8.0655
SenO
7.. 488
a.. an
8.965
1500
'9~OSO
1600
HOG
9.130
9 .. 206
9 .. l79
1l .. 3S1
9 .. 4li.
1800
19QO
lOOO
2100
2200
2.100
2+00
2500
4S.829
46 .. 119
n .. 538
48 .. 2'!i16
49 ..
ooz
........
on
3 .. &Z1
~.50
41 .. 224
5.. 495
41.. 161
42*2'lS
6.354
1 .. ~25
8 .. 107
8."'''1
9 .. '00
42..16S
"l..ll5
"'9.663
50 .. 28<\
43~6a.
SO.Sll,
"~U5
S'~"Z7
4"~S,9---
51 .. 95552. .. 459
4".927
,.5 .. 310
45.680
52 .. 940
9 .. 493
5) .... 02
9~S64
SJ, .. 845
9 .. 6>36
9 .. 708
54.. 212
" .. 0.831
9.181
2".
5S.. QIIIl
55 .. <\66
55.839
56 .. 201
" .. 037
.6.. 382
...... 715
.. 7 .. o..:J9
41 .. ]53
10.. 809
H .. l'.l6
12.. 650
13.. 582
l ... S2..t
15 .. '66
1.6...\1'
U.H9
..18.. 3+6
19 .. 321
26DQ
9 .. 853
2100
9.92+
J.900
30g0
10.124
56.895
"7 .. 651
+1.9S+
48 .. ,z42
4& .. 522
Ito. 1%
l.O .. lai
51 .. 228
51.. 5.53
..9.062
49.l23
25.0315
26eU6
51 .. 868
S8.Ut.
49~S17
27~361.
sa .. ue.
4'9.. 82:5
51) .. 068
:HI.J91
58.. 768
59 .. 051
50..].06
50 .. 538
10."64
31.. 500,,"
S9 ...l30
2eoo
liDO
320.
nOD
3400
3500
....
....
....
3600
3700
1900
4000
9 .. 9941
10 .. 06.1
10.237
10~285
10.. 326
10.l60
10.385
10 .. lt03
10 .. -\1"
10.U3
1.0 ....05
te.5QO
10 .. 38'9
10 .. }6!
10..333
10 .. .293
10 .. 241
4600
'HOD
4800
4900
SOaO
10.195
10 .. U1
10 .. 013
10 .. 005
9 .. 932
S100
5.200
5100
5400
5500
9~856
5600
9 .. 431
SlaO
5800
9.3oft9
, .. l60
4100
4300
D2 +
Go + BZ -
3
DZ2 + H 2 Z / (H4LZ).
where Z :: N{N+l>, Y ;:' v+112, and we omit subscript von G. r. B, D. H, .!Ind 1.
:n .. 4t78
1400
= [358.165] kcalimol
Vibrational and Rotational Levels (crn -1)
1 .. 055
l .. Ul
BOO
~.027555
Direct Sull1ltl4tion using Energy-Level Equations for the 21:; Electronic Gl"OQnd State:
1.. 053
'0.
'0.
.0.
10.
356.6661" 0.003 kcal/m.ol
:i:
9 .. 17&
9 .. 694
' .. 610
9 .524
5...
'~lU
6000
9 .. 082
S6~S5,J
20 .. 30.J
2~!
22~21!1J
2~Z'90
2"'2"
29.. 427
5Q .. 166
so..,.9
3.*~4S
59.. 601
59@86S
51 .. 208
3:J"SU
34&.. 621
60.. 121
60 .. )11
6o..6U
60.. SSZ
61 .. 0U
61 .. 307
5 ... ,,-22
51.6032
SI.Ue:
52 .. 040
Sl .. 2,j,9
5~Ul
U .. 661
16..1(l4.Jl.. U9
38.. 111
.39 .. 198
.0."20
"1 .. 01
4L8.1
U"S!l
)59 .. 175
360 .. M6
160 .. 929
361 .. 519
162 .. 112
352. n
.151 .. 671
3M.3'9
349 .. OItl
:Ml.610
-15".1'20
-ua..!U2
362.1C5
)63 .. 296
146.Ul
-68.1lJ
J.4.4 .. 6Z2
-6.2: .. 1'61
363 .. U5
364 .... 13
]4) .. 042
Ml .. 411
36-5 .. 058
3.)9 .. 1409
-51 70
-S) .. l91
-49 .. 501
-365 .. 6402
118 .. 0"
.H6 .iilO
n .... U3
J66.,ul
1661.103
361.383
U7.963
3608.S4!
]69.121
H9.702
332 .. 714
330.IJ5
329 .. (1)6
321.109
32~lhU6
....... 11.
-4..ii.iJ4
-40.. 616
-.38 .. Z10
-36.. 156
-~ .. .z40
-32.<\-95
-30 .. 89.9
-29 ......15
-21.. 085
:UO.23S
310 .. 871
.l.?.J .. 2J9
311. .458
17i.O+b
312 .. 638
313.2:32
313 .. 828
.U9 .. Z12
317.2S.3
315 .. 21.3
313 .. 111
311.069
-illt.1t27
nS .. OZ6
315.627
308 .. 9
306.M6
lCMt .. 106
302.5+0
300 .. .512
-u.. 112
298 ... 110

295 .. '69
2'93 .. 144
ztl.SGZ
289 .. 246
-18.102
-17 .. 482
-It 3,"
-16.335
-U .. 3O.J
286 .. 975
2. ..... 89
-15.. 297
316.229
316 .. &30
377.431
318 .. 02:9
378.6.l.6
ll9. 21 9
379 .. 808
180 .. 393
380 .. 911
381..543
321..26-8
2IZ.)89
-26 .. 137
-2S.679
-24 .. 603
-2.3.. 599
-22.661
-ZO.956
-20 .. 110
-19."+1
-18 .. "156
-141 .. 81"
-.1. ... .152
yi:l
1.057
Vmax :: 26 and N
::: 57 - !>6v/vl])dX
max
Electronic sta.tistica.l weight:::: 2 and norll.'talized rotational statistical weights
-109.197
-95.. 1U
-84.1'59
-15 .. 913
y3
2/3 (el/en N) or 113 (odd N)
Heart of Formation
6Hf :: 356.666tO.003 ;';;cal/mol is the ioniza:tion potential IP(D ) ;; 124745.611.2 em-I.
Takezilwa and Tanaka (1) determinec\
O
2
1
IP::: 124746.610.6 cmfrom Rydberg spectra of D .
Similar studies on H2 by Herzberg and Jungen (2) re\lealed a bias of .... 1.0
2
l
1
crn- <!t:~t'ibuted to a ~t"ss~re shift in the. spectra.. We 4ssume an equa.l shift for D2 , adjus't IF by --1.0 cm- <!!nd incre-;se the
uncerta.J.nty due to th.ls adJustment.
t.Hf3 1.$ converted to AHf
by use of JANAf (~) enthalpies (H _ H 9S) for D2 , D, and e
Z
298
O
(g).
ll.Hf
should not be interpreted as a room-temperature iorlization threshold due to inclusion of these enthalpies and to
298
threshold effects noted by Rosenstock et al. (~).
The adopted spectroscopic IND ) receives stI'ong support from il value calculated indirect:ly from experimental values {~} of
'l
DI)(D ) and IP(D) combined with the thecT'etieal value (2.) of D3(1)2 +); this indirect value differs by only 0.4 em-I.
Rosenstock
2
et ill. (~) review several less accurate determinations of IPCD ) and recommend a value calculated from !P(H 2 ) using differences
2
in zero-point energies of the diatomic molecules and 'their ions.
Repeating this cllilculation with JANAf values (:i,'. we predict
an IP(D ) which differs from the observed value by -32 cm- l .
Inclusion of an eJJlpirical <!djustment fot' l?(DJ - IP(H) .
2
overcct'r~cts the prediction, giving a deviation of +28 em-I. These sliy..ht discrepancies are due 0, see HD+. g) to the
1
appro::d.mate nature of the prediction. Villarejo'2 average photoionization result (). I?(D ) :; 12;7571180 c01- , deviates by +11
2
clII- l frolf, the spectrosC<:lpic value.
lfu<!t Cap.aci ty and Entropy
Thermodyna.mic functions for ortho-p<l:t'a "equilibt'ium" D2 + are calculated by direct 5Ul1U!1ation using the energy-level equations
listed above.
We use 1973 fundamental constants (2) in ~m extended version of a computer program wl"itten by W. H. Evans and
provided by D. D. Wagman of the U. S. National Bur>eau of Standa.rds.
con~ri~ut:e l$~gnificantlY,
Excited -electronic sta.tes a.re neglected because they do net
The electronic st:tisticdI! weight is taken equal to the multiplicity since we
n~glect rotational
Sl?l~ttl.ng wh1ch should be very small
(see HD and H2 ' ~).

Coefficients of the energy-level polynomidls ar-e ca.lcul~ted from "the theoretical values of H '" (~) using rho:: 0.707330 in
2
isotopic equations.
TheoTetic41 calculations (..) on D + provide confirmation of Be' we and wexe; the latter.two tire confirmed
2
(.) in th.e pho"toionization threshold of D2 +. We give the pOlynomial coefficients. especiaUy

higher ord'l![, ones. to many more digits 'than aTe justified by their accuracy. The equations are very approximdte nllr Nmax but,
by vibrAl:icnal struc'tu];'e observed
judging by H2 + (.:!). this should have little. effect on the th-erl1!odynami~ functions even lit 6000 K.
The approximate vm.ax is
382 .. 11D
2&0 .. 018
-U .. 9U
.182 .. 661
217 .. 752
-13.'\>$'
derived from the G polynomial .

The thermodynamic functions include contributions from quasi-bound levels lying above
DO =
)U~217
..zlS .. 4n
-13.015
levels contribute 0,33 gibbs/llol to Cpo and 0.041 gibbs/llIol to the Gibbs-energy function.
Their contribution is negligible
-12.6'7
-12.)25
-11 .. 96.
below 3000 K.
Limiting rot<!tional quantum numbers N
are estimated from H ". H2 a.nd D2 (1) by cOJ:\pdring energy increments
2
max
and rotation~l quanta found above the res~ec:tive values of DO' The crudity of these estimates makes Cpo at 6000 K somewhat
21712
cm- .
61~526
!i.i .. 6--lS
6l .. 119
5z..,e12
-52 .. 991
Sa...l 18
.......
n ... zsa
385 .. :123
273 .. 064
2'10.70\
241.332
265.950
-U.us
1J!(;lre
S) .. ]55
5l.. s10
53.102
!B .. 110
4',,131
4""119
41.. 192
49..115
263 .. 557
261 .. .1.55
251... 74-4
256 .. .)24
253 ...95
-U .. 294
-10.976
""10.66"
-J.O...u+
-10.0419
References
1.
S. Taxezawa and Y. Tanaka., J. HoI. Spectrosc.
~ .. O36
385 .. 823
186.115
186 .. 19S
387 .. 26'
Hl.l"l6
5 199
5 . . 359
5 .... 511
5\.6n
5~ .. 82.
50., .1
5.t.6G2
MI .. n ..
n8.6lZ
3'9.1)4,0
251 .. 454
2".011
-, .. au
3.
G. Herzberg and Ch. Jungen, J. 1'101. Spec'trosc. ~. 425 (1912),

JANAF Thermochemical Tables: "2(g), D 'g), H+(g). D+(g). e-(g)
-9.541
4.
H. H. Rosenstock. K. Oraxl. B. W. Steiner and J. T. Herron, J. Phys. Chern. Ref. Data ~. Supp. 1 (1 977 ).
5.
G. Hunter and H. O. Pritchard. J. Chern. Phys. ~. 2153 U9B7).
6.
D. Villarejo. J. Chem. Phys.
7.
r.
61 .. 91t.
6.2.HJ
6Z .. 3It:!
6Z .. 5~
6Z. 7.i.9
62 .. 900
63.. 015
6.3 .. l4lt
63.412
6.1 .. '''4
63 .. 1,u
63.81i15
u .. nl
51..5.1Z
51."'5'"
'''':167
S.pt. 30. 1977
U.l .. 757
)84 ... 1.0
.1."
....,.
.189.. 161
246&55'
21t4.0'19
24.1..633
-t.. HG
- '.. 1M2
... ...01
2.
uncerta~n
than in the the case of H2
(~).
~,
379 (1975).
~.
At 6000 K these
3-31-71; H/(g), HD+{g), D/(g) 9_ 3 0_71.
4011< (1969).
R. Cohen and B. N. Taylor, J. Phys. Cham; Ref. Dd'tl.!
.?.
663 (1973).
(')
,..
::z::
th
rn
rn
,..
-of
DEUTERIUM,
( IDE A L
.....
T, It
.0.,
.0.
.0.
LOOO
1100
1200
Cp'
31 .. ' "
.19.,75
U.1OJ
1'.011
'99
O.. OU
0.155
1.510
56..245
'5.HZ
" ..)10
56eJ'.'
neOla
51.4U
-neUO
&.180
43.111
_",0
19 .. 211
.)927
1.3.)5
, ,n
"3M
1.10l
' .. IU
lIt6 .. S'.
47.5211
101.11'9
Itl .. , . '
.tU... J65
42.3.10
42 . . . .
.....
9 .. 455
....
2600
2700
2800
' .. 639
9 .. 673
uoo
)ZOO
noo
noo
9 .. 708
' .. 141
9 .. J14
9"'0r
9.840
' .. '12
II
:""
CI
III
<
0
:-
....Z
5600
SlOO
5...
5900
6000
-a ..~.3
-loca2
-1'01161
-1 n
1 ...
15 .. 411
76.555
17 .. 648
le.156
5i1 .. 05S
Se.l61
5 ... 610
5S.965
59.. 2"
409.&.12
50.093
50.'.'
50.5'8
50.141
21 .. 460
21."9
Zt.. " l
".151
".4.20
43.'1'
411.552
43.1.17
19.819
II .. OU
'2 .. 161
13.. 3)0
-S.'31
14.506
-5.211
51..019
],0.431.;
311 .. 434
42.612
42 II Z4"
32 .. U6
33,,"'0
UIlIlO
15.'95
.... a_
.1 .. J. 09
19.332
-5.2:02
-5 .. 133
-5 .. 067
-5.006
-4 .. 948
62.0U
62 .. 2.)+
1.;2 .. 452
62 .. 665
6l.US
63.484
61 .. 680
10.. 100
.. 6l1t
UIIOOD
46.!S14
Wt .. 145
45.115
45.213
63 .. 081
63.284
lO~61O
"
~9019U
.20.. 630
lo..~9Q
10 .. 510
10.61.0
10.6"'0
SO .. l "
50.)56
B .. "..)
..... 410
41.J11
49 .. 01ll
.9 .. 211
W.563
10 .. 429
10.4>61)
10 .. 520
10.550
12.101
!J.U.U
56 .. )45
61.3Z.I
61.S58
61 .. 117
S100
'5200
SlOD
5400
S500
....... 852
S'.109
51 .. 062
5J .. 40)
51.. f)4
48.100
5Ze19'
52.400
52 04
""00
5000
14 .. 801
69 .. 359
10 .. 1351
n .. 3.n
12.U9
73 .. Usa
60.139
61 .. 0'4
....
51 .. 1'.
-9 .. 320
4' .. n~
".691
4-8 .. 215
41 .. 852
4'.4.21
10.. 12'"
10 .. 15S
10.278
1.0 .. 30'
10.338
10 .. J69
10 .. 30'9
H.Ul
-11 .. l21
15.. '541
16..803
11.1541
109
19.'68
4.z0e
4'00
-10.."'
-1.8"
46 .. 156
41.. 10,
41.. 4Sl
U .. lll
51.760
51... ,78
,noo
-.1.2.. 091
-U.ZH
-1 laIO
-1"'460
-U.U6
5l .. '~'
60.U5
.0 .. 590
(')
60 '9
61.6H
62.169
M.1S5
63 .. '67
hU,
7.531
1.4)6
't.J,n
10.. 260
" .. .t.1Z
5:1 .. 153
306
'4 .. 1~1
n.110
""U6
55.968
n .. 5H
uoo
5).109
52 .. 13Z
'Z.M?
51.859
51 .. 564
" .. 59""
"_'32
60 .. 074
,.,'"
-21.0."
nOl")
51.159
58 .. )71.
S8 .. 'U6
".St.7
60 .. 200
J.l"
_.OU
.... 16
'.152
14.912
10 ... 0.jJ,
J. 0 .. 062
10 .. 093
:HDO
3800
3900
"'000
-25,,09'
",-no
'1\.
63 .. 81]
M.064
M.251
..... 436
..... 611
M.798
Sl .. lll
.1.
ZI..59'
22.5.5
l.3 .. 5il
24.51.3
25.492
z.... n
' ...... 448

)5.459
4J..31]
<\0 .. 915
.0.... '
<\0.05'
39.619
3'9111.11
51 .. 002:
36 ... 1'1
3J.490
31..510
J'S,.5.i.J
'1.196
53..... '
5.].572
53.156
5.l.9l6
'1>0.5'9
4L,.S19
4&621
43..656
..,695
31hJOO
,)7 .. 160
11 .. 420
' ... 11'
Z'.
45 ..
.... 181
41.821
"'8..879
49.932
n.
.16 ... 100

35.660
35 .. 221
..1410712
Yt .. "SB
SO.. 9'"
52.0.1
53.,1l1
54..11.
55.,245
ll.909
)1.41.
" .. 0+0
52.805
Yt..
' ..... 59
54.6Z1
54.. 19'
"'.120
'5 .. 279
SSe416
S5.590
l'
38 .. 140
36 .. 979
36.51,
J4.'.'
32.60.
u.n.
ABf~96.lS = [56.2514] kcai/mol
0.1] gibbs .1101
\1.
90 .. 5061
!.i~
D2-
Iii
X2 t+
u
We ::; [1202] cm- l
Be" [12.7] CJII,-l
iAleXe" [17.5] em-I

(I.e = [O.lBtl] em-I
_4t1 .. JJ'6
66 .. 562
67 .. "71
68 .. "01
'5) .. )6'"
59.5n
59 01
10.. 216
10 .. 241
:.III
.... '11
"" .. .lOS
4'.615
46 .. 010
9 .. 96$
lO.. UJ6
iii
"eU!
uoo
4400
4500
::r
4.3..65
9 .. 904
' .. 936
-UOO
II
51. , . ,
5l .. 1Zl
52 58
43.317
;)500
III
'<
"' .. 141
. , .. 166
50.. 501ftO
!U... I1J
40.565
= [37.80
U..70o
l.Z51
7 .. S8"
1.911
0.- U.''''
ARf; " [57.7 :t 10) kcal/lllOl
[30.0 10] k,cal/laol
LocKJi
-41.630
31.643
D~ :=
AGf'
MIl"
56.191
, .. ",.l
9 .. 5.n
' .. 56111
9.604
3000
"'.254
1801)
1'00
,,000
2900
Ir-W. .
o.aoa
.J1 ..

-1
.31.199
9.234
9.21!1l
9.329
9 .. JU
9 .. "'15
2500
D2
JJeT'"
9.121\
9 .. 111.
2100
llOO
2300
-(G"-W. .)fT
(D 2 -)
'.llt"
1'500
...
S"
10"
S'296.15
GFW-4.028753
-z.o...
89.060
.. ' "
,noo
UHIHEGATIVE
DIATOMIC
---.--.---
1.100
,.00
!'."
::r
GAS)
GFiI :: li.028753
(IDEAL GASl
DEU'I'ERlUK. DIATOHlC UHINEGATIYE ION (7-)
(1.1S]
c...
Heat of Formation
The heat of formation. at 0 K tor 02-(g) is based on the electt'on affinity (EA) value derived from a Rydbe.rg-Klein-Rees
configUration interaction calculation for H2 - (1). This study by Sharpe (P led to EACH 2 ) '" -2.S eV. Assuming the same value
for D2 and using auxiliary data (1). we calculate 6Hf : : 57.71'10 kcal/mol and DOW -) = 3D.O.!:lO )c:cal/molj the latter value
Z
O
assumes dissociation into ground state D(g) and n-(g}. The adopted EA(H 2 ) value is suggest-Ed to be 'the more reliable value of
eight studies considered by Rosenstock et: &1. (3).
In terms of molecular orbitals, the gI"1:lWld-s't&te for D -(g) is the OSOg)2(2pou> 2r~ state involving twO bonding electrons
2
and one antibonding electron. As stated by Massey (~). we should expect only a weakly-bound molecule as compared wi'th D2 (g)
for which the ground state has no electrons in an antibonding orbitaL We would expect, however, 'the grour:d stAte to be
(lSOg)20s 0 u)' Our calculated EA{D 2 ) value is consistent with this viewpoin't. Further discussion of the D -{g) ion may be
2
found in MaS3ey (~).
bHf is converted to AHf
by use of JANAF (!.) enthalpies (H - H29S ) for D2 (g). D2 -(g). ~nd e-Cj;). t.Hf'hs should not be
29B
O
D
interpreted as a room temperAture electl'<)n affinity due to inclusion of 'these enthalpies and to threshold effects discussed by
Rosens'tocK et a1.
(~).
-1.21.8
-6.'.7
-6 .. 718
-A.SII
-6.414
..... zs,
-61.109
-5 ..91S
-6 .. 152
-5.731

The vibre.tional const:ants for H2 -(g) are estimated to be the same as in 'the isoelectronic sfH!cies He + (:!" The \'ibra.'tion&
2
constants for D -(g) are calculdted from those of H -(g) using isotopic relations <.V. The internuclear distance is estimated
2
2
to be '\oS\ larger 'than that for He 2 .j.(g). The s4hle rela'tionship appeared to exist for the (N 2 -, NO. 21') isoelectronic series .
Be is calculated from re whereas Ct e is calculated assuming a Horse function for the ground state.
The ground and excited electronic states are discussed in detail by Massey (!:':). No excited st:",t:e contributions o.re
included in this calculll:tion.
-""356
References
1.
T. E. Sharpe, Lockheed Report LMSC 5-10-69-9 (1969>2.
JANAF Thermochemical Tables: D(g). D-{g). D2 (g) and e - (g). 3-31-77;
....
::x::
ITI
::D
iii:
g
::x::
ITI
iii:
5
:.
r
;!
m
r
In
.....
CO
CD
...,
-(g), 9-30-77.
4.
Phys.
Ref. D",tA .. Supp. 1 (1977).
H. S. W. Hassey, "Negative Ions," 3rd ed . Cambridge University Press . Cambridge, 1976.
5.
B. Rosen, Ed . "Spectroscopic Data Relative to Diatomic Molecules." Pergamon Press, New York, 1970.
3.
:.
-n
ITI
-,.631
-5 .. "2
:.
z
H. H. Rosenstock. K. Draxl. B. W. Steiner, and J. T. Herron, J.
en
c:
"'0
"'0
- .....9~
' l .. IU
931 .. 072
,",-338
-4 .. 143
.'.6U.
96 .. 903
-+.1'95
..... 749
-40 .. 706
ITI
98.200
99 .. 508
100 .. 824
102 .. 149
103 .. , ...
........ 621
-4.591
... .,556
....
-....,523
lOtt .. 828
-4 .. ~92
-4."3
-4.43.
-4 .. 408
-4.382
11.1.10670
113 .. 062
114 .. 462
1.15.169
117 .. 215
iii:
ITI
Z
........
&06.110
101 .. 539
108 .. 908
110.285
.... 358
-4..335
..... 3U
-4-,.292
- .... 272
Sept. 30, 1971
!:I
D2
":=....
I\)
!\-
;J
(')
::T
::u
l!.
j
~
:"
...
DIDEUTERO-AMIDOGEN (UD
(IDEAL GAS)
Grw '" 19.03'1904
Point Group C
DJDEU1ERO-AMJDOGEN
(IDEAL
GAS)
(ND Z )
I1.HfO "
2v
S29a.15 '" 48.801 gibbs/mol
D2N
45 0
:t
D2 N
2 kcal/rnol
hHf298.15 ~ 41.!.3
2 kc:a1/mol
GFW18, 034904
Electronio Levels (Quantum Weights) and Vibra.tional frequencies (Degeneracies)
~---cJbbsl""---~
T, K
cpo
S"
-(G"-H". .)!J'
W-H"_
AM"
AG"
LotK.
"'4 .. 999
45 .. 386
46 .. 0
46 .. 895
INfiNITE
-99 .. 191
-50.358
-34 .. 11"
-Z6 .. U5
lO.
0 .. 000
7 .. ~9
7 .. 992
$ .. 227
0.000
40 .. 051
45 .. S73
48 .. 801
IliFHHTE
55 .. 957
"9 .. 543
U .. UDI
-2.385
-1 .. 590
-0 .. 19.
0 .. 000
44 .. 790
44 .. 532
"4\1 .. 300
'00
400
500
8 .. 233
8 .. bl9
'9 .. 010
49 .. 852
51 .. 211
53 .. 2U
48 .. 801
0 .. 015
0 .. 657
1 .. 741
" .. 296
1t4 .. 0'U
43 .. 924
"'6 .. 911
41 .. 815
""8 .. 766
-21.115
&00
700
80a
900
1000
1'1 .. 549
10 .. 025
"4~911
2 .. 672
10 .. 412
10 .. 1:111
11 .. 235
51 .. 814
59 .. 011
50.4840
51.2]0
51.969
41 .. 793
~3 .. 690
43 .. 621
6C .. 236
52 .. 689
53 .. 386
-18 .. 120
-L5 .. U ..
-14 .. 1o\Q
-12 .. 811
11 .. 546
11. .. 811
lZ~ 0501
12 .. 256
12 .. 4.31
61 .. 322
62 .. 338
63 .. 293
641 .. 19 ..
65 .. 0olt6
54 .. 059
51t~ 101
55.331
55 .. 932
56 .. 5U
12.599
12.1"
lZ .. 882
lJ.109
13 .. 130
65 .. 854
66 .. 622
67.'355
68.055
68 .. 125
57 .. 010
51.610
58.lll
58 .. 635
S'i c l23
2.1.00
2.200
2300
2:400
1500
13.241
13.361
6'i.366
69 .. 987
10.584
59 .. 595
60 .. 05'"
13.582
13~ 690
1l.151i1
60.931
61 .. 351
2600
72.255
72 .. 778
26130
2900
3000
13.796
13.901
14 .. 003
U'sI0)
1"".201
13.za5
61 .. 760
62 .. U'9
6l .. 541
Hs718
H.2$8
:HOD
3200
3300
34100
HOD
14 .. 296
14.387
14.475
1 .... 560
14 .. 641
141.7<5
15.180
15 .. 625
16.058
16.. "'1
360(1
3100
3800
3900
.. 000
14.716
1th695
11.299
71.694-
.. 100
4200
4300
4400
.500
15 .. 031
0
.00
200
"9.128
0419 .. 159
4041 .. 99<;1
-1
~
State
I<coVmoI
~'B,
l.2 Al (-l)
-n .. :ns
10393
Bond Anglt!:
[2305J (1)
1110 (1)
[2305J (1)
[500](I)
N-D
>=
L 02~
(.0)2' em
-1
WI' cm
(2)
(2)
Bond Distance:
-1
lsl
(03' em
-1
(2361) 0)
[2367] (1)
0"
D-N-D:: 103.4"
Product of 'tho\! Moments of Inertia:
I.lII.aIC ': 58.53 >: lO-I:?O &3 emS
Heat: of formation
'\13&57'9
49 .. 741
50 .. 148
51 .. 161
52 .. 780
8'50
43.549
53 .. 301t
-11 .. 1''59
1 .. 961i
9 .. 156
U~5:H
-43 .. 524
43 .. 522
4l .. 'i26
4h533
54 .. 831
55 .. 859
56 .. 886
51 .. 914
58.941
-10 .. 894
-tOeU.3
-9 .. 56:3
-9 .. 0ltl
-8 .. 588
43 .. 545
"'3 .. 559
43 .. 515
1t3 .. 595
"3 .. 611
59 .. 969
60.995
62.Q20
63 .. 045
64 .. 068
-8 .. 1,'1
-7 .. 8"1
-7.530
-1.252
vibrational frequencies for 'the ground state are from Milligan and Jacox (~); those for th~ excited sta'tE: arc estimated by
comp<'!.rison with NH;? (1, !:).
-7 .. 001
and 6Hi" selected by NBS (~). we reca.lculate 'the table in terms of current JANAf reference statf!S for' tht:: elements.
20 .. 523
21 .. 853
23 .. 195
2" .. 548
Z5 .. '91 1
43 .. 640
4] .. 669
4] .. 701
65 .. 089
66 .. 110
67 .. 129
6i!1~ 141
6'9 .. 164
-6.n4
-6.567
-6 .. 319
References
43 .. 821
4] .. 812
4le9Z5
43 .. '98'"
4" .. 0.107
70~
62.'9Z6
63.296
21.286
28 .. 611
lOG 066
31 .. 411
32 .. 886
17S
11~ 191
71 .. 2:0273 .. Z11
63.657
31 .. 311
44 .. 115
~4.010
7S .. 222
35 .. 1'45
6".355
6'+ .. 693
65 .. 02+
37 .. 188
18 .. 640
40~ lOa
"''' .. 181
4"' .. 264
1t4 .. 34'5
.... .,429
U ... 224
17 .. 2241&..222
79 .. 217
la .. ~4!lO
65.31t8
65 .. 665
65 .. 977
66.282
66 .. 582
"'1 .. 568
"'3~ O'toft
..... ~ 5026
~b .. 015
'H .. !SU
44 ... 511
".60a
44 .. 702
44.798
"'4 .. 896
84 .. 155
-4 .. '69
4 .. 796
-4 .. 727
-4 .. 661
-4 .. 598
66.816
61 .. 165
61 .. 449
61'~ 728
68 .. 002
49~OJ2
15 .. 086
15.134
15 .. 171
1'S .. 215
18 .. 830
79 .. 1~3
J'i1 .. 5\9
l'li .. 8'il1
80 .. 2)<JI
50 .. 518
52 .. 029
53 .. 545
55 .. 064
44 .. 996
<\5 .. 098
45 .. 199
lj.S .. 103
\5."04
85 .. 116
86 .. 114
87 .. t8,)
88 .. 063
89 .. 032
-4... 538
-4 .. 481
-4 .. 426
-4 .. 31"
-4 .. 324
46aC
4100
"'800
.,900
5000
15 .. 2'"
15 .. 280
15 .. 307
15 .. 331
15 .. 352
6&~212
56~
"S .. 508
68.537
68 .. 198
69 .. 055
69 .. 308
58~IH
45 .. 60"it
8l .. 5~O
8l .. 8S0
S9 .. 643
61.115
62*1'10
45 .. 7l0
1t5 .. 811
45 .. 912:
90 .. 001
90 .. '61
91. .. 9)1
'92 .. 892
'U .. 853
-4 .. .l16
-4 .. 230
-4.. 186
-4 .. 143
-4.. 102
51CO
5200
5100
5'+-00
5501)
15 .. 369
15 .. 383
l5.395
15 .. 411
82 .. 1'54
82 .. 4'52
82 .. 146
83 .. 0:33
83 .. 316
611 .. 802
10 .. 0"'3
10 .. 281
10 .. 516
64 .. 246
65.783
67 .. 322
68.862
10 .. It03
46eOO,,)
46 .. 106
46 .. l01
lt6 .. 29$
46 .. l86
56a.
5100
5800
5900
6000
15 .. 416
15 .. 418
l5.-U8
is .. 4l.,
15.dtllt
83.5'9'\
83 .. 867
Bit .. US
84 .. 398
810 .. 658
11 .. '944
13 .. 486
15~ 028
16 .. 510
78.111
.0\6 .. '\11
46.564
46 .. 651
HOO
IZQO
noo
1400
1500
1600
1700
1800
l<JIOO
lDOO
2100
11 .. 412
14 .. 790
Ue859
10\.922
14 .. 'ez
l5~404
56 .. lf45
n .. Tt6
18.081
8C .. 514
80 .. 902
61 .. 22'"
60.<\91i1
69 .. 557
70 .. 141
10 .. '14
11.19'9
71 .. 420
11 .. 639
3 .. 6151
4 .. Eo16
5.144
6~
10 .. 351
1l.561
12 .. 802
1<\ .. 051t
15 .. 321
16 .. &02
17.. 8'91
19 .. 20"
588
-43 .. 131
43 .. 716
46 .. 135
46 .. 819
104 .. 2:17
80 .. 210
81 .. 200
82.. 188
83 .. U3
'1t .. 810
'95.761
96.7Z1
q,T.lIn
98 ... 624
99 .. 513
100.519
101 .. ,"'
102 .. 410
103 .. 354
llHf Z9S of ND 2 (g) was calculated from the JANAf selection {d,) for' ~Hf298 of H:-l.,(g), the JANAf t"hel'mal functions (~.), and
'the zeN point energies of H2 (g), DZCg), NH (g), ilnd ND (g).
The zero point: ene-rgies of H(Cg) and D (g) wer>e those given by
2
2
2
Herzberg and Honfils (~).
'fhe zero point energies of NHZ(g} and N0 (g) were estima1:ed from vibrational frequencies given by
2
Milligan and Jacox (~) who observed the infrared .and visible spectrum of n'.at!'ix-isolated NH2 and ND .
2

The bond distance and angle
aN
from 'the elet'tronic absorption spectrum of NH2 as summaI'ized by Herzberg (~).
The Ndtiona1 Bureau of Standards prepared this table (~) by crit:ical analysis of d<:lta. existing in 1972.
The
Using S, Cpo
(')
::t:
-6.206
1.
-6 .. 046
2.
G. Herzberg and A. MonfilS, J.
-5.899
-5 .. 762
-5 .. 636
-5 .. 511
-5 .. "07
3.
D. E. Milligan a.nd H. E. Jacox, J. Chtlm. Phys.
4.
G. Herzberg, "r.1ectronic Spectra of !'olya'tomic ~Iolet:u]es," D. Van Nostrand Co., Inc., New York, 1966.
S. Abramowitz el; al. , U.S. Natl. Bur. Std . Rept. 109Q4, 239, Jelly, 1972.
5.
~
m
7 - 31-72 (NBS) 16- 30- 77
SpeC'trosc.
~.
:1,
1.:82 (1960).
4487 (1965).
-I
>
r
-5.. 303
-5 .. 206
-S .. U4
-5 .. 028
-4 .. '46
-.o\~063
-4.. 02'S
-),,"88
-3 .. ''53
-) .. 919
-3 . '8'
-3..854
-3 .. 823
-3 .. 793
-3 .. 1'6'
Jwy 31. 1972 (NIlS); Jun<! 30, 1977
D2 N
CIS-.J)I-DEUTl:RO_DI_DUDE (H D )
2 2
DI
C"I S - DID E UTE R 0 -
((DEAl
GAS)
I HID E
N2 D2 )
GFW-32.041604
---~--~
T, K
...
...
'0.
lO.
0.000
1.'54
8 .. 311
9.327
' .. 150
".
e
16 .. 505
1100
16 .. 114
11 .. 260
." ..... 291

35
066
Z'CO
270&
280e
19.. 097
19 .. 150
19 .. 198
85 .. 814
7}..112
86~536
71.."0
81 .. 233
72 .. 21.3
,f!9tO
19 .. 2<1\oZ
El .. 9C1
3000
19 .. 281
88 .. 561
72 .. 143
n .. Z59
)800
3900
40(lC
II
.
<
lil...
:"
iii'
81~
19 .. 038
36(10
18 .. 722
4100
42(10
.....
OGC
45(1C
4bOil
41(10
4800
49CO
500.
19 .. 456
19 .. ,,71
19 .. 497
19 .. 515
19 .. 533
773
82 .. 646
8)..485
-U.915
-U .. "04
55.
21 .. 369
23 .. 191
2'5 .. 040
26 .. 1t5
1' .
49 .. ,242
49 .. :na
n .. SH
4'9 .. 658
,,9.799
28 .. 162
30.. 639
32 .. '525
34 .. 419
36.. '20
49 .. 9".0
50.083
50 .. 225
50 .. ')61
50 .. 508
109 .. 0U
111 .. 1122
114 .. 625
11.1' .. 42]
120 .. 21.4
-11. .. 345
-n .. 108
-10 .. 892
-10 .. 693
-10 .. 509
38 .. 226
40 .. 13'
42 .. 056
0 .. '918
45.904
50 .. 645
50 .. 184
50 .. 919
SI .. 0")
51 .. 185
122 .. 999
125 .. 180
UI .. 554
-10 .. 3]9
-10 .. 1111
-IC .. n~
-9 .. 897
-9 ..
131 .. )25
U4 .. 090
5' .. 51!6
16 .. 11.2
76 .. 552
76 .. 911
51.. 530
59 .. 471
61 .... 25
63 .. 316
65 .. 328
51 .. 911
52 .. 00\7
52 .. 159
52 .. 26'9
52 .. :)15
150 .. 600
151 .. 340
156 .. 016
158 .. 309
161 .. 5]9
67 .. 282
69 ... 238
71.1.95
1),1'5'"
75.. 113
52 .. 419
52 .. 511
52 .. 611
52 .. 775
164 .. 267
52 .. 165
166 .. 993
169 .. 115
172 .. 43 1
175 .. 154
11 .. 014
79 .. 036
10 .. 19"
82 .. 961
114.. 928
52 .. '5553 .. 040
1ll.. l n
1'0 .. 585
17 .. &15
n .. 21'~
96 .. 452
19 .. 6U
19 .. 6241>
19 .. 6M
19 .. 64"
96 .. 883
eO~128
97.. 10'
97 .. 111
'98 .. 121
U .. 5l0
80...41"
80 .. 80
810192
U .. 534
n .. ,09
8100871
112 .. 203
82 .. 529
82 .. 84'
1l .. 165
16 .. 11113
n .. U6
83.1'82
M .. OM
'6 .. '133
'8 .. 103
100 .. 6ll
&4 .. 311.
102.. 645
114 .. 6'13
l,Il4l.616
96~012
19 .. 676
19~690
99 .. 666
10Q .. 0)4
lOG .. 395
560e
5100
5800
5"00
19 .. 6'6
19.703
19 .. 7ee
19 ... 7U
19 .. 71'1J
1(:0 .. 750
101 .. 098
101 .. oft41
101 .. 71'8
102 .. 109
<;9&291
18 .. 616
19.004
18.. G60
'110 .. 1127
U .. 795
.... 1M
1"
-9 .. 1lt3
91 .. 545
9Z .. 093
l1 .. 1t02
-12 .. 201
-U .. 8'0
-U .. 6~
-9 .. 648
-9 .. 535
-9 .. 42.
-9 .. 328
-9 ... 233
92 .. 626
93 .. 146
'3 .. 651
94 .. 141
"117.8*
4'9 .. 768
51 .. 104
Bond Distance:
Bond Angle:
-9 .. 051
-1 .. 916
-1 .. 1"
-8 .. 826
N-N:: [1.230] A
N-D :: [l.Ollt]
,.
c..
,.
D-N-N "" [lOOO]
IAlgIC
3.8165 x 10- 117 g3 CDS
Heat of Formation
b.Hf
of N2 D2 (g) was es'tiJllated from ltH..f
of N2H2(g)~ 50.9:5 kcallmol, given in the JANAF Thermochemical Tables q).
the appropriate the.rmal functions (see tables for N D , H , D " and N2H2~ !) and the esti.mated zero point energies. The zero
2 2
2
2
POint energies for "2(g), D2 (g) are those given by Herzberg and Monfila (.). The zero point energies for N D (.g) and N H (g)
2 2
2 2
are taken to be. one half the SWil of the vibrational frequencies given above and for N2H2 (g) q).
29S
298
The bond distances And angle are assumed the s<!UIe as were obtained fl'Olll a quantum mechanical calculation for N2H2 by
\oIhel.s.nd and Chen (l.).
The three principal moments of inertia are!A '" 0.6122, IS '" 2.2091$, Ie'" 2.8216 :.c: 10- 39 g cm 2
The
infrared spectrum of N2 "2(g) has been observed using matrix isolation techniques by Rosengren and Pimentel (~) i they also
observed absorptions a1: 1481 and 10S8 em-I attributed to trans-HNN"D and at 946 em-I attributed to trans-DNND.
For cis-HNNH,
1
they assigned WI or t.ll& = 9074 cm- and lila ::. 1279 cm- l ,
Based on these observations and the vibrational frequencies adop'ted
for N2H2 (g) (~), the vibrational frequencies for N2 D:z are estimated.
The National Bureau of Standards prepared this table (.) hy critic""l analysis of data existing in 1972. Using molecular
constants and MilO selected by NBS (!.), we recalculate the table in terms of 1973 fundamental cons'tants (.), 1975 atomic
weights (1)! and current JANAF reference states for the elements.
2.
JANAF Thermochemical Ta.bles:

N2 H2 (g), 12-31-65; H2(~ef st), D2 (ref st). 3-31-77; N'2D2 (g). 5-30-77.
G. Herzberg and A. Monfils, J. Hal. Spectrosc . ... IIS2 (l960).
3.
G. W. Wheland and P. S. 1<. Chen. J. Chern. Phys.
4.
5.
6.
7.
ooot
::z::
IT!
:D
g
::z::
IT!
i!!:
,.,..
(;
,..
~
1.
'TI
i!!:
-IZ .. 560
116 .. 152
139 .. 601
1"2 .. 162
145 .. U2
lU .. 8!n
53.. 644
1i(l~982
14&255
74 .. 735
-"' .. 502
-12 .. '51
75 .. 20515 .. 664
90 .. 401
13. 763
-16.95.
94.857
91 .. 70"
lOC .. 54t2
103 .. ]13
106..197
51 .. 315
51 .. 443
51 .. 569
51 .. 693
51 .. 8U
8':1 .. 194
n .. SOl
'SlOO
5200
5300
5400
5500
6000
1'.. 265
8t~ 138
92 ... 001
79 .. 386
79 .. 160
19 .. 661
1,9 .. 669
60 .. 215
.3 .. 105
[ 750](l)
-41,,'11
"'U.9lZ
-21.'1)
48 .. 983
49 .. 109
'4 .. 630
95 .. 101
'95 .. 561
19 .. 683
49 .. 095
4i .. IU
[llSOlU)
[1058](1)
-U.U5
U .. 864
19 .. 54'
19.. 5063
19 .. 517
19 .. 590
19 .. 602
19 .. 653
57 .. 512
[H90]{l)
-60IItIMZ
,",lINin
14.25&
64m54!
65 .. 299
66 .. 02'1
66 .. 132
67 .. 41'5
862
49 ... 4'1
-u,.o.o
UG'"
11 .. 761
19 .. 910
'''.946
51 .. 412
-l!Ii .. 992
-15 .. 1.86
6'Jm1'1'1
'tl .
'2 .. 651
80 .. 493
'3.114
U ..
kca1/",,' D 2 N 2
-1
em-I
[2"00](1)
48 .. 1'5'
7] .. 106
14 .. ]'96
15 .. 616
78~tlft
11))
[2300](1)
41 .. 660
10 .. '17
6 .. 166
7 .. 6n
51.2 0.5
aHf~98.15 ::. "9.5 :t 0.5 kealllllol
S298.15 ;: 53.617 S;ibbs/llliOl

Ground State Quantum Weight -= 1
.... K'
,oI;,
60 .. 396
61 .. 281
16 .. 172
11 .. 1169
51.t!6
'0.601
50 .. 006
4' .. SOO
GFW :: 32.0"160"
oaq ;
Vib:rational h!<!uencies and Degeneracies
&Gr
!IiI .. l'6
-U.033
-21 .. 504
-1 ... 610
- l ' .. UT
11 .. 13&
62a~68
-ABI'
65 .. 9n
68 .. 818
11 .. 715
1<\ .. 692
11 .. 596
7(1 .. 284
62w 138
D2N2
48 .. 64'
4& .. 550
48.519
.8 .. 535
48 .. 584
9 .. 250
18 .. :)58
11 .. 496
18 .. 616
19 .. ll 1
19 .. 350
19 .. UO
19 .. 401
19 .. U2
3..311!15
4 .. 131
57 .. 590
58 .. 547
59 .. "'13
18 .. 816
18 .. 6'99
16 .. 913
nee:
18.015
18 .. 1'99
55 .. 668
56 .. 624
2100
2200
2300
24CO
25ClC
35(10
17 .. 5'5]
U .. &02
9',
68.071
68 .. 119
69 .. 143
69 .. 949
70 .. 539
lU&
:xl
~.163
1100
33(10
It
0 .. 011
1.016
25142
5] ..
:nee
3200
n::I'
53 .. 611
59 .. 00\6
1000
2000
-2 .. 464
-1 .. 66t
-0 .. 8'2
0 .. 000
10 ... 632
12 .. 912
H'"-W_
INFI'IUTE
61 .. ZU
54.434
53 .. 617
U .. 867
61 .. 310
6).313
45 .. 298
6'1' .. 076
68 .. 11"
1600
1100
UCO
1900
-(G'-II"_lrr
'3 .. 615
5E .. 5.n
14 .. 1'47
15.\3e
16.018
',",0
!I
(1 .. 000
" .. 5"
SO.U5
'3 ... 611
1) .. '930
uee
S"
nco
'11
::I'
'<
Cp'
(IIlEAL GAS)
Point Group C
2v
ll.
IT!
In
.....
67 (1956),
~. 507 (965).
S. Abramowitz et al.. U.S. NatI. Bur. Std., Rept. l0901t, 239. July, 1972.
lC. Rosengren and G. Pimentel, J. Chern. Phys.
.!l. December, 1973.

75 (1976); iI, 589 (1974).
CODATA Task Group on Fundamental Constants. CODATA Bulletin
IUPAC Coma.ission on Atomic Weights, Pure Appl. Chem.
~,
1'1.)
(I)
c::
'1lI
'1lI
-I .. 756
- '.. 619
-1 .. 626
- ' .. 565
.. 8 .. 507
,..
-8 .. 451
i!!:
IT!
IT!
-8 .. 397
53 .. 123
18:hH8
-.~.v.6
53 .. 20]
53 .. 282
186 .. 009
118 .. 119
- ... 296
53 .. 355
51.421
5) .. "91
53 .. S64
53 .. 629
.91 .. 421
194 .. U4
196.839
199 .. '543
202 .. 245
53 .. 692
53 .. lS2
53 .. 111
53 .. 868
53 .. 92"11
204 .. '"7
201 .. 641
210 ... )41
2U .. M5
215 .. 744
Z
ooot
- .... 249
-1 .. 203
- ... l'J9
-I .. UJ
- '.. 016
-111 .. 036
-l .. "11
-1 .. 962
-J .. 926
-1 .. 192
-1 .. '5&
July 31, 1972 (NBS); JJme 30. 1977
D2 N2
P
!JIJ
...
~
.....
I:N
-a
,.
:i
9
~
J
<
....
-"
z
....
G
...,
GO
(D 2 0)
GFW=20,027604
(IDEAL
GAS)
(IDE.A.L GAS)
GFW :: 20.027604
Point Group e
2v
5
15 :: 47.37S gibbs/mol
Ground State Quantum Weight:: 1
ARfa -; ~58,a55 kcallmol

D2
AHf
.15 ::: _5S. 561 -! 0.016 kcal/mol
29B
298 .
D2 0
DIDEUTERO-WATER
Vihrational frequencies and Degeneracies

-1
::u
DIDEUTERO-WATER (D 0)
2
T. K
-----,---S"
-(G"-W. .>{I'
Cp"
'0.
o~ooo
C.. OOO
INFINITE
38 .. 635
ZOO
1 .. 958
1 .. 995
8 .. 1.87
.tI!l .. 3J8
"''' .. I'H'
54 .. 534
48 .. 122
47 .. 318
300
400
SOO
B .. !93
8 .. 517
8 .. 861
>\1 .. 429
H .. 3'?6
4'i1 .. 828
.CO
1OC
8GG
oCO
10DO
HOO
12CC
.1300
14tC(I
1500
51 .. 768
9 .. 282
9 .. b91
54 .. 880\
10 .. ('98
10.4'90
10 .. 957
5lh2CS
51'.411
58.. 542
H~192
5~~S9)
H .. ~9"
6C~580
3.1 .. 423
11. ]b!io
ll.007
12 .. 222
6J .. 510
62 .. 391
61 .. 221
1800
12 .. 413
12 .. 584
12:.737
2000
12 .. 874
12.9'98
64 .. 022
64 .. 780
65 .. 504
M .. 1t;6
66 .. 860
16CC
11eo
uCla
21Qa
22:00
ZJQO
2400
noo
2bOO
2700
26te
2900
3ate
13 .. 1.09
B .. 210
13 .. 302
13 .. 385
13.462
13 .. 513
13 .. '5'98
13 .. 658
13 .. 114
13 .. 166
61 .. 4'n
68 .. '1.09
68 .. 6'98
6<;.266
6~ .. 8l1t
10 .. 1'1>3
-56 .. 05'
62 .. 411
41 .. 092
-59 .. '6S
-59 .. 18'3
-59 .. "79
-56 .. 038
4.0 .. 823
47~ 703
48 ... 328
0 .. 015
0 .. 850
l,.,120
-54 .. 818
-53 .. 566
29 .. 956
23 .. "13
49 .. 042
49 .. 715
SO,,491
51 .. 200
51 .. 678
2",62a
3 .. 511
4 .. 566
5 .. 596
6 .. 664
-60 .. 153
-60 .. 306
-60 .. 438
-60 .. 551
-60 .. 6"6
-52 .. 267
-50 .. 940
~9 .. '593
-48 .. 211
.....6"'85b
19 .. 038
15 .. '04
13 .. 5-48
52 .. !!32
53 .. 162
33 .. 169
7 .. 1f.6
8 .. '901
-60 .. 126
"'6Q .. l'1lZ
9 .. 035
8 .. Q28
lO~O6"
-60~846
54 .. 354
5O; .. "H8
11 .2'53
12 .... M
-60 .. 8''''
-it5 .. 413
-"'4 .. 083
-"'2 .. 689
-41. .. 290
-39 .. 889
55.462
13 .. 696
14.. rJi<\6
56 .. IoH
U... 213
56 .. 989
"66
11 .. "'93
le7
51 .. 929
58 .. 318
58 .. 814
59 .. 2.31
59 .. 649
20 .. 092
21 .. 0\08
22 .. n4
24~ 068
-61 .. 036
-61 .. 0.4
-6100052
-61 .. 059
2S .. ltH
-61 .. 066
26~
1 .. 861
1 .. 684
1 .. 520
14366
-61 .. 12'"
-61 .. 131
62 .. 92'1.
63 .. 24J
13 .. 602
)4 .. 9Ib
36~ l74
3J' .. 1'66
39 ... 1,63
-17 .. ]45
-15 .. <H2
-14 e 519
-13... 106
-il .. 692
14223
1 .. 0(18
0 .. 962
0 .. 842
0 .. 130
ItO.Sf3
4l .. 'il66
00 .. 313
44 .. 783
"6~ 1'96
-61 .. 210
04624
-61 .. 259
-61. .. 28l::
-61 .. 3116
-10 .. 211
-8 .. 563
-1 .. 447
-6 .. 03(1
-4 .. bll
-61 .. 348
-61 .. 382
-61 .. 41'
-6.1. .... 51
-61 .. 500
-3 .. 195
-1 .. 176
-0 .. 357
1 .. 064
2.485
-61 .. 544
-61 ... .590
-61 .. 63'9
-61 .. 690
-61 .. 144
3 .. '901
5.331
6 .. 155
8 .. 180
9 .. 601
-0 .. 136
-0.. 2"
-0 .. l08
"61 .. 800
lI.. .. 035
12 .. 464
13 .. 893
-O .. ~13
-0 .. 524
-0 .. 573
15.32",
-0 .. 620
-62 .. 04"il
16 .. 151
-O~666
-62 .. 111
-62 .. 181
-62; .. 259
-62 .. :313
-62 .. 409
18 .. 18'1l
19 .. 624
21 .. 060
-0 ... 152
-0 .. 194-
ll~&ll
61 .. 1'9'"
61. .. 556
1Z .. 1'1>9
6l .. 910
62 .. 255
73 .. 616
lIt.D3!.
14.436
62 .. ,93
13.U2
1 ..... 830
1'5 .. 215
39CC
-4000
U.018
14 ... 052
U.085
14 .. 1 t6
141 .. 1-45
15 .. 9'>6
16 .. 3141
61.5U
63 .. 873
6"' .. 116
64 .. 414
H.165
'l>toa
1<11 .. 173
161
28 .. 111
29 .. 410
30 .. 849
32 .. 223
1.... 200
4300
14 .. 226
14 .. 251
14 .. 275
16 .. 664
71 .. 006
11 .. 340
11 .. 668
17a988
65 .. 051
65 .. 332
U.601
U.B71
66..llt3
1117 ... 612
4Z00
14 .. 298
1.4 .. 3.20
14 .. 341
14 .. 362
14 .. ,362
18 .. 302
18.610
18 .. 911
19.207
79 .. <1,98
66 .. 404
66 .. ,660
66 .. 912
61 .. 160
61.404
54.731
1<\ .. 401
1404120
19 .. 153
80.06)
80 .. 331
80.bQ1
ElOc813
61 .. 644
61 .. 880
68 .. 113
68 .. 3"'2
48 .. 567
8l .. U+ft
81 .. 390
81 .. 6+\3
81 .. 891
62... 116
68 .. 189
69s008
69 .. 224
69 .. U6
69 .. 646
4bCO
-4100
4800
it'llQO
'5000
Sica
5200
5J{lO
!o~OO
'S500
5600
5l0e
58tO
.5'900
6000
14 .. 438
1<It .. 456
14 .. 473
14 .. 490
14.507
14 .. 52)
14 .. S3'
H .. 5'5S
3 ... 1IjJ4 I
3.. 5,o
2 .. 051
3600
4500
5 .. 2:57
4 .. 161
4 .. 331
-22 .. 990
-21 .. 519
-20 .. 168
-18 .. 157
35(10
~"'C(l
7.171
6 .. -\46
5 .. I!IlZ
-2~.,"'Ol
12 .. 2'9J
15 .. 5'10
11 .. 112
lO .. .2:+0
-61 .. 013
-61.081
-61 .. 089
-61 .. 100
-61 .. 111
340e
3Eli(lQ
-37 .. 080
-35 .. 013
-34 .. 266
-32 .. 858
1.21.1.29
3 .. 213
2 .. 984
2 .. 721
2 .. 479
2 .. 256
13.615
13.961
13 .. 1103
13 .. 944
3100
18~
-:58 .. 485
<\9.. 031.
50 .. 452
51 .. 876
53.302
56 .. 162
57 .. 595
59 .. 030
I!IO .. 4U
61 .. 906
63 .. 341
64",1"il0
66 .. 235
b7 .. 681
69 .. 130
70 .. 579
12 .. (131
13 .. 4;84
14 .. 939
-61 .. 153
-61 .. 170
-61 .. 189
-61 .. 23-4
-61 .. 85'9
-61 .. 920
-61 ~'983
July 31, 1912 (NBS). June 30, 1977
22 ... 91
2.l .. 9:n
Bond Distance:
Bond Angle:
INFiNITE
-31 .. "'50
-30 .. 041
-28 .. 632
-27 .. 222
-25 .. 811
60 .. 051
60 .. 4U
60 ... 822
B .. ua
-60 .. 927
'7 .
noc
31:0
32(10
.... Kp
-58s855
-56 .. nti
-57 ~ 169
11 .. 351
70 .. 8'S5
&GI"
-51 .. 855
-59 .. 06"
-S9 .. 326
-59 .. 561
-60 .. 956
-60 .. 979
-60 .. 991
-61 .. 013
-61 .. 024
2671.69(1)
-2 .. 380
-[ .. 590
-0 .. 193
0 .. 000
55 .. CJ88
-1
_---kca""""
W-Wzee
';1If"
0 .. 523
O~D:: 0.958
1178.33(1)
D-O-D ::: 101./..45

H~a't
-1
2188.02(1)
IA1SIC::: 3'9.948 x 10- 120 gJ cm 6
of Forma'tion
Rossini, Kno!lo11t'on. and Johnson (J) me<tsured the ratio of the heats of fOl:'lIldtion of D 0{t}/H 0U,).
2
29S
The difference between the heats of vaporization of 020(0 and H:;>O(.t) at 298 J( were evaluated as follows. A.
By direct
calorimetl"Y, Rossini, Knowlton, and Johnston (!.) d.etermined the r'atio of the heats of vaporization of !i20(.t)/D20o.) at 296 K
and zero pressure to be 0.969503:tO.D0070.
B.
Bal"'tholom~ and Clusius (4) determined the heat of vaporization of D 00.) by
2
direc't calot"ill'letf'Y at O"C. Recalculation of their results. usirtg the e~eI"'gy equivalent of a Bunsen ice calorimeter given by
(.J (compression correction assumed zero) and neglecting gas imperfection corrections. yields 12.63710.026 kcal/mol.
The heat
of vaporization of D2 0(!) a"t 25C was calcul..,ted using Ii heat of fusion of D 00.) selected by (~) and (1.), the condensed pha.se.
2
heat capacity da.ta of D2 0{l) given by Long 4nd J<eI:lP (~) and the gas pho:);;e therlIkll functions of F'riedm.an and Had!' Csee next
section). C. The difference in heats of vaporization of D 0(.t) and H 0o.) was derived by diff~rent:iating 'the formula given
2
2
by Jones (2,) (see (!..Q,' for a comparison with other meAsurements) for "the rAtio of the vapor preSSureS of HZO(!)fD 20(U as a
function of temperature and ,,"S$um.ing negligible cQrTections for gas imperfection (see (!l), however).
Source
Knowlton, Johnston, Rossini
Bartholome and Clusius
Jones
Kethod
Calorimetry
CaloJ:'imetr'y
Vapot' PreS5UN!
&HV
298 f.Qz OCO-H 2 o<2.)]
Kcal/m ol
(')
::E:
340:!:0 .028.
D. 30710 .020
"'Calculated from b.Hv 298 of HZO,t) ::! lO.520.tD,OIJ2 kcal/mol (,tl).

Selecting O.331:!:.DOe kCAl/tt:ol for the difference in the heats of vaporization, one obtains _1.76J:!.0.018 kcal/mol for 6Hf 298 of
The "spectroscopic" value foT' this difference wa.s calculated 'to be -1.76810.015 kcal/nlo1 based on the zero
point energies given by Hulston (l.!) fo!' H2 0'g) and D2 0Cg), and by Herzberg and Monfils (~) for H (g) and D2 (g), and the
2
appropriate 'thermal functions (H 0(g}, H (N!f. st'.), D (ref. st, J, D 0(g) (!i).
To close the consistency check, the
2
2
2
2
"spectro::;copic" value of lbHf298 of D2 0{g) minus HDD(g) is -0.9lS.1:Q.OOlS kcal/rnol and the "nonspectroScopic" value for- this
difference (see HOO table, reaction A q.~ is (-1..76J!Q.OOHl') ... (O.8l.1S:!:O.005) ;: -0.917.10.019 kcal/mol. The aver-age value of
D 0Cg)-H 0{g).
2
2
-1.?56tO.0l& keal/mol for t.Hfh8 of D 0(g) - H 0(g) and t.Hf29B of H 0(g) ':: -57.79S:!:D.OIO kcal/mol
0 .. 318
6.Hf
0 .. 252
-0 .. 0'-3
-0 .. 121
-o~~5
-0 .. "20
-Q~
HO
-0 .. (1133
-G .. n.?
,.
D.33UD.DDBlt
0 .. 428
D.. UC
0 .. 092
O.. CH8
Recalcula'tion of their-
results using bHfh8 of H2 00.) ; -68. 3lS:!:0. 010 kCil.l!mol (see H 0(g) table (~). yields lIHf
of 020(.0 - H 0o.) ;; -2.109S!
2
2
298
0.011092 x s:.Hf
(HDO(.t.)-H 2 0o.:!:.016 )ccalill'lol. Using a value of 32:t30 cal/mol for the T'edct:ion H 0(t) + D 0(2.) ; 2 HDO(.t)
2
2
from (~) (some justification that the unceI'tainty may be smaller is given by V.'!!n Hook (,!), see also HOD "table (!1)), one
obtains 6Hfi9S[DZO(!)-H200.)] ::: -2.094:!:0.0U. kcal/rnol.
29S
2
of D 0(2o) :: -59.S61:!:0.016 kcalJmol.
<!1.'
are used to obt:ain
11M t C4p<!ci ty
<Ul<1__~_!2.P..r
q2); both tables are takf!n

2
Friedman and H<!ar applied their non-rigid,-rotor. anharmonic-oscillator treatment (with
vibratiotl.!l.l-rotationa1 coupling terms and low-temperature rotatiorull corr-!ictions) to the infrared-spectra analyses of .aencdict
et al. (ll), and of Benedict et a1. (.!!l). In the present table for D 0. the values of Cpo of friedman and Maar bet:ween 4000
2
iUld 5000 K were extrapolated linearly (except with a. term in T-:?) from 5000 to 6000 }(.
The thermodynamic functions of this table lir~ analogous to those in the JANAF table fo't' H 0{g}
ft'Om Friedman and Haar
<;1.2)'
The Nationa.l Bureau of Standards prepa.red this 'table q~.> hy critical analysis of data existing in 1972. Using She and
we recalculate the table in teI'ms of the curt-ent JANAf refe'I'ence states fol" the ele:nents (~).
Cpo values selected by NBS (~j

~~fe.rences
1.
2.
3.
4.
5.
6.
7~
8.
9.
10.
r. D. Rossbi, J. W. Knowlton, ancl H, L. Johnston, J. Res. Nat!. Bur. Std.. 24,369 (1940).
W. C. Duer and G. L. Bertrand, J. Chem. Phys. 53. 3020 (1970).
W. A. Van Hook, J. Phys. Chern. 72, 12J~ (1968):E. Bartholo~ and 1<. Clusius. Z:-Physik. Chern. 828, 167 (1935).
D. A. Ditmars and T. B. Douglas, J. Res. Natl. 'SU'r. Std. 7SA, qQ1 (1971).
1. Kir'shenbaum, "Physical Properties and Analysis of" HeavyVater." McGraw-Hill, New York. 1951.
.
.
V, A. Kirillin, Editor', "Heavy Water Thermophysical Properties." U. S. IMept. of Commerce, National Techn~cal InfoT'tnatJ.on
Service, Springfield, Va . TT70-50094. 1971.
E. A. Long And J. D. Kem.p, J, Chern. Soc. 58, 1929 (1936).
W. M. Jones. J. Chern. Phys. 4B. 207 Cl96SJ.
C. Liu lind W. T. Lindsay. Jr:'; J. Chelli. Eng. Data. IS, SID (1970).
g:
gOD!TAK~!;k ~;o~p ~U~!~'v:~~e;' f::a~:~~O~Y=~~:;1~~1~~/~~\!~9~!{~es
13.
14.
J. R. Hu1ston, J. Chem. Phys. 50. HS3 (1969) see also H. Wol!sberg. J. Chem. Phys. SO, 1464 (19 6 9),
G. Herzberg and A. Monfils. J. "1ro1. Spectres.::::. 5, 482 (1960),
-
NOVember, 1971.
for Thermodynamics_part I (Bulletin No.5)
--
i~: i~~: ~i=e=;~aLT~!~::J.Htg;~~'p~;!:-~;: ~ig~i9~~~:g), &-31-77; H2 {ref

17. w. S. Benedict, N. G4il~u', and E. K. Plyler-;-J. Chent. Phys. 21,1301 {l953l.
18.
19.
st), D2 {ref st), 02 r>ef st), 3-31-77.
S. Benedic't, H. H. Chasen, and J. H. Shaw, J. Res. Nat1.tfur. Std. 49. 91 (1951).

S. Abramowitz e't al., U.S. NaU. But'. Std. I Rept. 10904, 235, July, 1971.
W.
D2 0
en
rn
!!l,.
r
DruTERIlJH SULFIDE (D 8)
2
(IDEAL GAS)
GFW = 36.098204
D2 S
DEUTERIUM
(IDEAL
T, K
100
200
..
"0
0
.00
100
000
900
1000
HOO
1200
1300
"""
1500
1600
111.0
1800
1900
201.0
SULFIDE
GAS)
GFW~36,088204
~---"""" ...I - - - Cp.

-(G"-H":III8I)IT
S'
48 .. 05Q
52.ll0
51 .. 428
-1 .. 6}6
-De116
0 .. 000
51 .. 4128
51 .. 710
SZ .. 4H
0 .. 016
0..897
1 .. 634-
'53 .. 1'98
53 .. 988
54 .. 712
55 .. 538
56 .. 279
3 .. 81.2
4 .. 967
6 .. 106
7~ ZlJl
.51 .. ~28
8 .. '55
9 .. 082
51.4111
54 .. 013
9 .. 6",2
56 .. H'IO
10 .. 199
10 .. H6
11 .. 113
57 .. 'lI08
59 .. 520
60 .. 'S!
11 .. 589
11.909
63 .. 560
62 .. 32",
- ' .. 852
-2) .. 7S1
-2 .. 658
16 .. 161
17 .. 490
18 .. 82'9
20 .. 111
-21 .. H4
-21..616
-1 .. ~5
-21 .. 595
B .. M?
62 .. 843
63 .. 32"*
63 .. 189
13 .. 236
1l .. 342
lJ.. 434
13 .. 52:0
13 .. 126
L3~185
14 .. lZ&
14 .. 160
10\.192
14 .. 223
ElC .. 21Z
4100
4-20e
4]00
. . 00
41$00
14 .. 185
1" .. 410
l't .. "~
14.. 451
14 .. 461
82 ... 415
::r
CD
:I
4600
4100
't800
't900
14 .. S02
14 .. 524
1<\ .. 547
14 .. S68
1'\> .. 590
14 .. 609
14 .. 631
8,z.120
1 .. 3S6
L .. OSO
0 .. 118
0 ... 562
0 .. )63
0 .. 188
0 .. 034
-0 .. 105
-0 .. 229
-21.389
6 .. 8.21
1 .. 998
65 .. 106
65 .. 521
65 .. "Z4
28 .. ~OI3
-ZI .. 3~9
-21 .. 301
-21.Z68
-21 .. 22IJ
-21.192
'9 .. l72
10 .. 345
H .. !H5
12 .. 686
13 .. 856
-0 .. 111
-0 .. 831
-0 .. 699
-0 .. 956
-1 .. 009
-21.153
-21 .. 111
-21.081
-11 .. 046
15 .. 023
16.189
17 .. 153
16 .. 519
19 .. 68Q
-1 .. 059
-1 .. 106
-1 .. 10\-9
-1 .. 190
-1 .. 229
-1.265
-1 .. 300
-1 .. 332
-1 .. 363
-1 .. 392
21 .. 533
29 .. 800
31 .. 195
32& 5'9'5
33 .. '998
66~3n
66 .. 699
)5 .. 406
36 .. 8U
38.231
67 .. D12
67 .. 436
61'.79Z
68.139
68 .. 418
39 .. 641'9
68 .. 809
69.134
64 .. 1:31
71 .. 11],
12 .. 0)9
72 .. 301
72 .. '558
72.8H
73 .. 060
13 .. )040'54'5
13 .. 782
1l~
..
14.&71
5500
J.4 .. 691
86 .. ns
14 .. 015
!J
. . 00
5700
'5800
5900
14 .. 1Ll
14 .. 'Ul
14 .. 1"*9
el.Ol0
<
14 .. 770
600Cl
14 .. 188
!1.719
8,,",028
14 .. 245
14 .. 471
10\- .. 69414e9U
HellO
~,z1.013
20.&1.3
"5.')49
46 .. 782
48 .. 216
-20 .. 979
-20 .. 950
-20.920
-20 .. 891
-20 .. 865
49 .. 654
51 .. 0'9)
52~ 53'S
53.. 980
55 .. 427
-20 .. &.38
-20.8U
-20 .. 192
-20 .. 710
-20.751"
26.643
56.. 516
'58 .. 327
59 .. 181
61 .. 237
62 .. MS
-20.132
-20.115
-20 .. 699
-20 .. 684
-20 .. 670
MootS'S
6'5.617
67 .. 081
68 .. 547
10 .. 015
-20 .. 658
-20 .. 635
-20 .. 625
-20 .. 615
38 .. 202
39 .. 156
40 .. '509
41 .. 664
42 .. 811
-1 .. 686
-1 .. 701
11 .. 485
72 .. '51
14 .. 431
15 .. 907
-20 .. 606
-20 .. 591
-20 .. 587
-20 .. 577
-20 .. 566
o\],e,n
4S ... 122
46.,2.76
41 .. "26
U .. 583
-1 .. 716
-1 .. 730
-1 .. 144
-1 .. 7'57
-1.710
(h.~);
-20 .. 6,,*6
22 .. 005
23 .. 165
21, .. 324
25 .. 486
27 .. 802
26 .. 958
31..115
31 .. 272
-1 .. 420
-1 .. 441
-1 .. 412
-1 .. 496
-1 .. 519
32 .. .,21
-1.~1
33 .. 582
1't .. 1l6
35 .. 894
-1 .. 562
-1 .. 582
-1 .. 601
-1 .. 619
31.046
to. 2
kcal/m.ol
~g:eneracies
SSS.4S(l)
1999
Bond Dist:.mce:
(1)
,..
,..
c...
S-D" 1.328 A
Bond Arl.gle:
D-S-D" 92.2"
IAIE-Ie" 5.016 x 10-11S g3 emS
H.eat of FONndtion
llHf
of D S(g) \oI'dS determined by Kapustinskii and Kankovskii (!) to be -5.692~O.06 kcallmol (recalculated) from t.he
2
reaction:
(a+b) D2 S(g} + (l.S",+O,5b) 02"(g) ::: d S02(g) .. (a+b) 020(g) .. b S(rhom1:id.
The difference of 6Hf
of D S(g)
298
2
minus H2 S (g) for their wOr'k was cdlculated using their resul t!. for tJHf l98 of H2 S (g), -4.92! 0.0 B kca l/mol (recalculated). in
t:he hopB of eliminating possible systematic error due to uncertainty in the product formed.
298
of D S(g} !:linus H S(g) was calculated from the app1"'op!'iate t"her-mal functions (see
298
2
2
HZ' D ' HZS, ~) "nd tILe zero point energies Qf HZS{g), D S(g) (1.. :), D2 (g) (~), and H (g) (~).
Z
2
2
The equilibrium data of Gra.fe et: 0.1. (..) for t:he exchange rea.ction H (g) "'" D S(g) :- D (g} ... H S(g) were dnalyzed by third
2
2
2
2
ana second law methods.
The "spectroscopic" value of t.Hf
Source
"3
42 .. 41i1<\
17 .. 385
Jul, 3l, 1972
5 .. 6112
41..010
43~920
69."51
69 .. 762
10 .. 066
71 .. 502
fi'J .. 521
1 .. 719
27 .. 022
71.225
81~21l
185
64 .. 680
83 .. 't9lt
83.819
85 .. 639
35.923
86 .. 202
86 .. 416
1896.380)
1) ..
64 .. 2U
III
14065L
3 .. 2.80
it .. 464
INFINITe
22 .. 8%
2"" .. 265
25 .. 641
82.822
83.161
8it .. 755
85 .. 056
85.1S0
-0 .. 276
0 .. 913
2 .. 098
-1
~
-0 .. 341
-0 ..
-0 .. 536
-0 .. 62L
-0 .. 699
10 .. 36510 .. 657
70.9"
84.440;1
-Zl~b36
-5.71
.... K.
-21 .. 555
-21 .. 51'3
-21 .. 413
-21 .. 431
5300
5400
...
:"
3 .. 166
1 .. 115
3 .. l4-7
2 .. 684
2 .. 153
n .. 843
!"U
::r
'<
!'II
-lO .. :U8
-lO .. ftSl
-lZ .. 252
-11 .. 054
61. .. 18460~ 15<'t

61 .. 303
6l .. 81it
62 .. 341
78.49",
185942
19.377
79.600
510Ci
-7 .. 904
-B ...nO
-21 .. 823
-21 .. 858
-11 .. 873
-1 .. 3J4-
6'i1.4-62
7Q"Z6t
71.020
71 .. n~
72.435
14~O'93
5100
6 .. 16S
5.0al.
4 .. 3120
U .. !lB
14.2.52
1"* .. 280
1h301
14 .. 134
14 .. 360
:II
-8 .. 0\63
-9 .. 300
-9.... 3
-8 .. 651
"7 .. "'~8
-6 .. 247
-S .. 048
-3 .. 854
3600
:HOO
3800
:3900
4000
CD
:'"
-5 .. 117
-6,.633
-21 .. 813
-21 .. 861
-21 .. 841
-Zl .. 815
-21 .. 786
76.033
76~ 558
17.065
71.556
16.032
5(100
-8.."6
-7 .. 444
3 .. 487
9 .. 119
lGoon4
12 .. 248
l3.. 538
80 .. 613
81.004
81 ~ J85
81~ 157
-5 .. 110
8 .. 156
6 .. 191
-5~O20
56 .. 993
51 .. 632
58 .. 3,"
58 .. 981
59 .. 594
13 .. 888
13 .. 934
13 .. 971
14 .. 017
H.OS6
).SCO
-6 .. '101
66 .. 785
67 .. 729
68 .. 619
6S .. 781
2600
U()O
3<00
--
-5.01 1 0.2 kCUi.l/rcol
Vibrational Frequencies and
6Gr
64 .. 709
13 .. 339
3100
3200
2GI!I26
-'5 .. 020
-5.0U
-'5 .. 345
AHr
12 .. 1CJ16
12 .. 440
12 .. 64,
12 .. 828
12 .. 983
73 .. B1
14 .. 340
H.9Z5
75 .. 489
33()O
-2 .. 411
INFINITE
58.610
13 .. 595
13 .. 663
2tlOO
W-H"_
0 .. 000
42 .. 510
0 .. 000
7 .. 950
8 .. 110
8.5"'7
2100
2200
2]00
2400
2500
2900
3000
D2 S
(D 2 S)
!"oin't Group C
2v
S29S.1S = 5Lij28 gibbs/mol
Ground Sta:t:e QuantUJll Weight
-1ii2sB~2~2S(g)
Kupustinskii and KatiJwvskii (.!)

spectroscopic
(?"
~.
-0.810.:0.01
A weight'<I!d a.verage of
-o.al~a.02
(~)
Third Law
-0,826.10.05
Second Law
-0.1:l8710.02
kcal/mol was selected for
~Hf2S8
IT!
:11
s::
oo
:::t
IT!
s::
o
,..
(kcal/mol)
-0. 771!0. 10
~)
Grafe, Clusius. and Kruis
'T1
""'I
:::t
of D S(g) minus HZS{g) and was added "to the 5cleC:!ted

2
value of llHf 298 of H2 S(g) (.l to determine t.Hfi98 of DZS{g).
OJ
IT!

The thermodynamic func"tions we. roe eS"timated from those in the. present. table for H S(g} (~) by adding those for D S(g) and
2
2
subtracting those for H S(g). \oI'here both the added and subtr'dcte.a functions we!"e'generated using the rigid-rotor harmoni.c
2
oscillator approximation. In this calcula1:ion the molecular constants for D,S were taken from r-eference <.U.
o
The National Bureau of Standards prepared this table
'I)
by criticil.l analysis of da"ta existing in 1972.
Using Si98 /:Ind
Cp values selected by NBS (2), we recalculate the table in terms of the current JANAf reference states fot' the elements.
~.
A. F. Ktipustinskii and R. T. Kankovskii, Zhur. fiz. iOlim.
2.
R. E. Miller, G. E. i.croi, D, F. Megger!:l, J. Chern. Phys.
3.
H. C. Allen and E. K. Plyler, J. Chern. Phys.
4.
G. Herzberg and A. Monfils, J. 1101. Spect!'osc. ... 482 (1960).
5.
D. Grafe, K. C1usiu5. and A, Kruis, Z. Physik. a..em. ~. 1 (In9).
6.
7.
~.
~.
.....
CO
0:1
N
(I)
c::
"D
"D
References
1.
In
2810 (1958),
2292 (1967L
IT!
s::
1132 (1956).
IT!
Z
""'I
H (I"'ef st), D,(r-ef st:), 3-31-77; H2 S(g). 6-30-77.

2
S. Ahramowitz at ill.. U.S. Na"tl. Bur. Std., Rep"t. 10904, 239, July. 1972,
-1 .. 637
-1 .. 65""
-1.670
June 30, 1977
D2 S
...
ID
CO
Co)
:...
""
CD
.ro.
n
:7
:II
II
5i'
it
<
'I'RIDEU'rtRO-AMHONIA (ND )
3
TR1DEUTERO-AMMGN1A
(IDEAL
T, K
6AS)
.00
'00
,.a
'00
400
'00
9 .. 155
lOe25'i1
11 .. 323
...:g
600
100
800
.00
1000
12:.302
:"
Sol
M
U~195
U .. 003
14.123
LS~35e
0.000
39cM5
45 .. 261
ItS .. 1l5
U .. 711
51 .. 556
53 .. 961
(NFINtTE
56~25S
"09 .. 511
.. 8 .. 115
413.115
49.081
49 .. 826
12~074
S9 .. 'Ili24
60, .. 628
30 .. '1129
33 .. 787
36.636
39.<\79
42.31S
28 .. 0!7
2111.,8'91
llo 790
:H.6o;14
35.608
-14 .. 187
-1Ih043
-1l .. 898
-D"lSI
-13.603
47 .. 964
50.17'9
53.589
56.392
-" .. 698
-4 .. 765
-~ .. 825
-'\ .. 880
--\ .. 930
31.530
39.460
41.391
43.340
45 .. 2:89
-13 .. 458
-13.311
-D .. J65
-13 .. 022
-12 .. 881
59.188
61c9al
61# .. 166
61.547
10 .. 312
-5 .. 011
-5 .. 055
-5 .. 090
-5 .. 123
66~066
8Z .. 7'97
83.438
8',*059
8't.663
85.249
85 .. 819
3600
19 .. 6<;16-
3800
3900
'toao
19 .. 710
19 .. 120
19 .. 127
19 .. 730
'0100
4200
10300
. . 00
,.500
19 .. 729
1'9 .. 726
19 .. 719
19 .. 110
19 .. 697
88 .. 938
"6CO
.... 100
4S00
4900
5000
19 .. 682
19 .. 664
19 .. 6"3
19 .. 616
1'11c590
86.373
86.913
81.439
87 .. 951
88.451
61 .. 311
61.975
66 .. [3:5
66~b70
67 .. 11)2
61 .. 701
3 .. 24'9
~ ..
525
5.. 686
1 .. 33
-1l~141
-lZ .. 605
-12 .. 471
-12 .. 341
-12 .. 216
73 .. 093
75 .. a60
78 .. 612
81 .. 381
801j .. 135
-5 .. J53
-5 .. 181
-12 .. 0~3
-11 .. 976
-11 .. 86<ft
-iL .. 751
-11 .. 656
86 .. 867
69' .. 635
92 .. 380
95 .. 121
~iI1 .. 860
-5 .. 275
-';\ .. 313
-5 .. 330
-5 .. 341
-11 .. 560
-11 .. 469
100 .. 597
103 .. 332
106 .. 063
10e~ 795
111 .. 522
-5 .. 362
-5 .. 317
-5 .. 391
-5 .. ""04
-5 .. 416
70 .. 019
70.524
51e059
59&030
714
72 .. 616
13.010
73.,397
73 .. 717
H .. i50
6fJe'919
6a~ 892
10.864
72.836
H.806
-U .. 309
-11.240
IiIt_ZOb
74 .. 516
l~.17S
-11 .. 175
91 .. 629
7<\.876
Tit. 743
-11 .. 11'9
92_0~3
75.229
15 .. S1b
75.,918
80.708
H2. bTl
6/f.632
-ll .. OlQ
-1l.028
-10 .. 9'91
1i12.-H8
92.8".4
5100
5100
'5300
5"000
5500
195555
1'l1.S46
1'll .. 538
19.530
I'll. 522
'B .. 232
9l.611
93.963
94.341i1
Cjl4.707
5600
5700
5800
5900
6000
19 .. 515
1'l1.501
19 .. 501
19.4q4
19.468
95 .. 059
'l5 .. ~04
95.1li3
96.,016
96.404
76.253
1fh584
76 .. Q08
17.228
17 .. 54-2
77 .. 852
18.151
18 .... 57
r6~ 753
19 .. 045
8f) .. 589
1B9 .. ".i44
'ilO .. 4 'ilS
'92 .. 451
9"1 .. 40,,"
96c356
98.307
Lao~ 257
102.2137
lO~.l56
-11~361
114$251
1169916
11'9 .. 101
12:2 .. 424
1259149
-10 965
-10 944
-10$929
-10 918
-1069l2
6
121.571
130 .. '593
133 .. 3U
13b~ 031
-10.909
-10 .. 911
-10 .. 915
-{0 .. 924
-1.0 .. 93.3
H1 .. 419
H<\ .. 19'i
146 .. 921
149 .. 642
152 .. 365
6
6
13800 75&
-5 .. 207
-5 .. 231
-5 .. 2501\>
-5 .. 294
Cl)
N-D:: 1 012lJ.
o(external)
o(il',ternal) ': 2
106.67 0
LAIB1C'" 2S 775 x 10-1]9 gJ cm 6
A "spectroscopic" vdlue fOl' the diff!:lre~ce in 6Hf;'9S of ND (g) minus NH (g} of -3.029t.Q,Ol kcal/mol wa.s calculated from the
3
3
a.ppropri<lte thermal functions (see li 2 , D2 , NH) C.,. ~)), zero point enel:'gies of ND (gJ and NH (r;) (l, 3,), and the zero poin't
3
3
ene q;i':!s of H2 (g) dnd D2 (g) given by HerZberg o.nd Monfils (~).
Ana.lysis of 'the equilibriwl1 da"til of Schulz dnd Schaefer (.::) for K~ (1 dt:m, 660_773 K) for If21\2(g)
gdve the following:
II~H
298 (kcall mol)
Third Law
-4 .. 541
-4$624
1H~2"'2
C:.)
793
Produc't of the Moments of Inertia:
......It~344
-4 00 915
,495
Heat of fOrTIlil"tion
-~ .. <\48
5.1.& 160
53.,124
~'5 .. 091
199
Bond Length:
-~ .. 22S
~9D
6teOOl
6<'!:.9H
64.. 946
90~
-) .. 286
-3 .. 53'9
-l~ 751
-3 .. 933
~4 .. 0e9
68 .. 198
7C~959
89~ 413
89 .. 818
-2 .. 1~8
-2 .. 611
-2 .. 983
69 .. 159
69~624
0,1 kcal/mol
2652 (2)
-1..555
ba~68.r"
71.386
11 .. 804
72: .. 214
90~331
~5.142
.!.
122, {Z)
Bond Angle:
-1-\.8",3
-14 .. 123
-ilt.SQ6
-14 .. 463
-14 .. 326
65 .. 567
:noc
-0 .. 711
18.,866
2Q.,655
22., 468
2.1\..301
26.,151
8e_022
80.750
81 .. 455
82.131
l'i1 .. S54
2.11 7
4 .. 981
1 .. 863
lO.7H
l3 .. 6.ftS
59.198
19 .. 26"
19.]37
19 .. 621t
19 .. 652
19 .. 676
4 .. 495
1.907
Q.. 312
70eQS9
;:600
2'100
2800
2900
31)00
19 .. ')';12
-6 .. 170
-3_490
-0 .. 114
16 .. 5""1
19 .. 431
22 .. 315
Z5 .. ]iJ)
28.061t
62 .. 619
63 .. H5
63 .. 855
64., 448
65.025
31.00
3500
-14 .. 009
-14.4H
-14 .. 156
-15 .. 266
-15 .. 214
-15 .. 1~4
-15 .. 056
-14.'956
15.961
70 .. 835
71efJ77
18_461
19 .. 268
3100
3200
0 .. 011
61.395
68.655
6<;_851
i8 .. 7J5
18.861
18 .. 964
19 .. ca9
19 .. 182
33(")(1
-6 .. 218
23 .. 825
' .. 490
"*'.558
O"CJS8
-14.00
~.~
INFINITE
a"aZi
21.00
2200
2300
2400
2S00
19~"o03
-12 .. ne
-10 .. 901
~e .. 685
lOo 391
12 0 007
13 0 668
15 368
li .. 102
lOOO
19 .. 459
l'J .. ~ll
-12 .. 338
-12 .. 880
-13.481
-14 .. 000
2 .. 061
0.1 J<::cdlimol
-1
-2 .. 41t6
-1 .. 656
-0 .. S50
c.oco
Vibrational freqlltmcies and Dcg'l!:neraci~s
.... K.
55 .. 214
56 .. 060,
5b .. S81
51 .. 618
58 .... 50
13 olIO
74 .. 101
75.050
noo
&GI"
t4~661
11 .. 773
18 .. 016
18 .. 231
is .. 420
18 .. 587
1900
dllt'"
54 .. 3"13
1600
LSao
nO_N....
-lit.,'988
-15 ... 144
-15.Z3'l
-15 .. 285
-15 .. 292
15 .. '1112
16 .. 394
lfl .. 813
17 .. 171
17 .. 495
D3 N
lIHf298 lS
- - - - - .,.110""1----
50.698
51 .. 614
52 .. 531
liOO
L200
1300
1400
1'500
GP..J ::: 20.049006
llHfO = _12.34
GrQund State Quantum We igh't
56 .. 113
5S .. 018
5<; .. 394
61.5B5
63.170
53c~,,"9
(JDEAL GAS)
Point: Group C
3v
S29B.15 ::: 1>8.715 gibbs/mol
D3 N
GFW=2Q,QQ9006
----,;bbol...I - - - - _
Cp"
S"
-(Go-H". .)rr
0 .. 000
7 .. '1158
Se2:58
9 .. 136
(ND 3 )
UAS5umin lIC;
Drift (e ,u.)
-13.80
Second Len?
c;:
3!2D (gl ~ KD (g)

2
3
t1SO
(obsv.- c 2-lc:.)
Z9S
-13 0.t0.38
1.237 -
+1.32.0.5 e.l.l.
::t
0.00608 (T~700) gibbs/mol
l>
Using "the results from "[he same atrt1!ors' dat,) fer NH (g) (~), one obtdlns a difference in lI.Hf?98 for' ND (g) minus ~Hl(6) of
3
3
-Z.93.tO.ll.: keel/mol (third law) and -2.22.tO.ll kcal/mol (second law).
TtH~ third l.:HI value ugrees ,.. ith th~ ",;p,")ctroscopic" value
within cOr.lbin-r.d uncBl''tainty intervals.
:\ v<llue of -3.03!O.lO kQalJmol w.:;s added to the J~\NAF selection for bHf298 of NH {g), -lO.97!O.lO kc:al/mOl
3
to obtain .-I,I-[f
of ND (g),
298
3
Hea~__ ~_<!paci 1:1
..of
(~. ,),
l>
and Encr'opy
The thermodynamic functions were eS1.imated from triose in tht! preSent tah1c for NH (g) (.l by ddding those for ND (g) and
3
3
subtracting 'those for NlJ 3 (g), where bocn the addect and "l:b'trilC1:~,d Lmc,iorts lo,'E'ce g(:n~~rated using the riGid-recor harmonicoscillator app!'Oximation.
In this ~alcul.1tion "the molecular COnst<ln"ts for ND3 wer'e taken f)'om Duncan anel Mills (~) and
Benedict and Plyler (:2).
The NaXional Bur;au of StanodNs prepd.!'ed thi.s table (2.) by criti.cal analysis of data exis-r:ing
and llHr
ill
1972.
Using SQ,
c~
selected by NBS C!), we recalculate the 'table in terms of current JANAf reference states for the elements.
References
1.
J. L, Duncan and 1. M. Mills, Spec"trochim. Acta.?.9., 523 (19!311).
2,
W. S. Benedict dnd E. K.
-5 .. 428
-5."]9
-5.450
3.
G, Herzberg dnd A. Monfils, J. Mol.
-5 .. 4.&0
-5 .. .ft70
5.
f>.
-5.480
7,
S. Abrarnowitz et al., U.
G.
Plyler. Can. J,
Phys. ~, 1Z35 (957).
Spectrosc. ~, 1.:82 (1960).
Schulz and H. Schacf(,r, Ber. Bunsenges.
Physik.
JAN!>. Thermoche.~tical Tclbles, Second Edition,
S.
Chern. ]_~, 21
~ISROS-NBS 37, 1971;
NH_(2) 7-31-72 (NBS)/6-30-77.

Eur. Std., Re.Pt.
l090l.."
(}966).
t'H1 (gi !3-30-65.
3
239, July, 1972,
-5 .. lteQ
-5.497
-1$ .. 506
-5 .. 514
-5 .. 521
-5 .. 52'9
-5 .. 536
-S .. S43
-5 .. 550
July 31, 1972 (NBS); June 30. 1977
D3 N
en
m
m
(e -)
GAS
ELECTRON
(REFERENCE
STATE
EGAS)
IDE. L
Cp'
S"
0
100
'.0
,..
'00
400
500
1400
1500
l600
1100
IdOO
!'WO
2000
'::r
II
:u
11
lit
.Ii
<
....
1 .. 500
1.9%
2.493
2 .. 990
3.487
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
11.H3
H.906
12.303
12.612
D.Ol4
1.852
0 .. 000
8.415
8.16l
9.03"t
3 .. 984
4.480
... 977
5."'14
5.911
iJ .. OOO
0 .. 000
0 .. 000
0 .. ')00
9~293
b.468
oJ.IlOO
ClI.S)9
").0;>0
0 .. 000
0.000
0.000
0.000
0.000
0 .. 000
0.000
0 .. 000
0.000
0.000
0&000
0 .. 000
0.000
0.000
0.000
0.000
0.000
o~ooo
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
4.<;:68
4.~68
",.968
4.'708
4.968
4. ~6a
4.-J68
4.~bil
~biJ
8.172
13.335
1].636
Il.920
1'1.18"
14.443
9.115
10.000
6.964
7.461
1.958
10~Z16
B.4SS
10.998
4.968
4.961S
4.'Jbd
11.HQ
U.SI5
1l.61o
lle832
4.
4.~61:J
11.117
liOO
4.961;1
3JCO
4~~6d
15.147
15.934
16.115
16 .289
16.458
310a
HOO
3300
4 e 96d
4e96d
4.9bd
4.9od
4.'765
lo.6ll
16.116
16.931
17.080
11.Z24
12~ 131
12.213
I z~ loll
4.968
11.304
11.500
11.632
11.761
11.367
12.801
12.932
13.0'54
l&Ca
HCO
3800
HOO
(')
5 .. 963
6.316
6.715
1.15",
7.SH
U.349
15.'HZ
3400
3'SOU
"
a.ili62:
Q.218
Q.891
10.477
11.000
4.901:1
4.966
2100
!I
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
24(10
;':tWO
'<
0 .. 000
OsODO
10.413
10.622
10.814
2UOO
'::r
0 .. 000
0 .. 000
0 .. 000
H.bBb
1".911
15.138
2500
0 .. 000
4.96d
4.968
4..l00
4.96iJ
4."168
4.968
4.'>168
11 ~9.slo
1..:: .547
ll.(>79
13.113
13.289
13~403
41eO
4200
.ttl"O
.tt4LO
4'.>(,0
4.968
4.960
4.968
4.';)68
4~960
!d.01O
18.129
18.2.ltb
l.~. 361
Id .tt12
4600
4100
4dOC
4.,,68
4.968
1t .. 96d
4.966
Ih96d
la.S81
18.b88
111.79J
l8.d95
13.996
13.935
1111&035
h .. l33
4.9&6
4.968
4.it6d
4 .,.60
1'01.094
~.96a
19.469
.1.4.41&
14 .. 501
Ih597
14.664
14.170
4~96t1
19.559
bl.b47
19.113
1'11.818
19.901
4';)00
51)("0
SlOO
~200
5300
5400
55CO
5&00
5100
saoo
5900
oileD
4.968
4.961;)
4e'168
4e9bS
H.190
I~. 285
1~.H8
13.514
13 .. (2)
13& 129
13.833
1-4~229
1 <Il.324
14.855
14.9ld
15.020
15.101
!SelBO
Ideal Gas
.8.9.52
9.Ij ... 8
9.9"S
l o~ 442
IJ.'i39
U.436
11.932
lZ.42'1
12.926
13.4Zl
0 .. 000
0 .. 000
0 .. 1l00
13.920
OsOOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
o~ooo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
O.OJO
ChOOO
0.000
0 .. 000
0.00'0
0 .. 000
O~OOO
0 .. 000
0 .. 000
0 .. 000
IJ.OOO
o~OOO
O~OOO
0.000
O.OJO
0 .. 000
OeOOO
O~OOO
0 .. 000
0 .. 000
oJ.OOO
15~i'01
V.. OOO
GeOOO
OeOIlO
OeODO
0 .. 000
0 .. 000
0 .. 000
O~OOO
U,~404
0 .. 000
16 0 '100
l7.l'iI?
17.894
lS.Hi
O~OOO
la.deS
19.384
l'9.StU
200318
aeOUO
0 .. 000
0 .. 000
OeOO O
Zi) .. ij1'j
0.000
ll.312
21eS68
2Ze365
22.862
21 .. 359
0.000
OeOCO
23 .. 855
0.000
0 .. 000
0.000
O~OOO
0.000
0.000
0.000
0.000
0.000
00000
0.000
0.000
O.COO
0.000
0.000
0.000
0.000
0.000
0.000
0.000
27.333
0.000
0.000
0.000
27.830
O~OOO
2a~327
O.. OJ,lO
0.000
0.000
0.000
0 .. 000
0.000
2b~ 139
26.336
0.000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0.000
0.000
0.000
8~9
25.3106
25.8043
OsOOO
0 .. 000
0.000
0.000
0.000
0 0 000
0.000
0 .. 000
0 .. 000
0.000
0.000
O.QuO
2~e3')2
ZIf.
Co.
)Ii

-1
.i~
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
Q~a-Jo
0 kcal/nr.ol
0 .. 000
14."113
lS.410
U~~l6
6Hf 2sB .15
S296.15 '" 4.9S8 :t 0.003 (i 0.5) gibbsilllol
0.009
0.5060
1.003
4.~6d
2100
11 .. 000
0.000
noo
2200
-l.Ut
... 988
!t.l83
5.551
4 .. "'cd
6000 K
I.o8Kp
... 988
4 .. 'ibCl
to
,,",Hfe '" 0 ked/mol
4G1'
5.019
6.448
1.556
4~968
noo
4Hf'
4.988
4.968
4.968
4 .. ~6a
It.lied
1200
Jr-H"'.-
4.<;6!31
100
800
900
liCO
OOOSQ858
4~968
bOO
1:)(}0
-/G'-U"...)!T
GFW~O.
_mal
~-----~ad------_
T, K
Gf"W '" O. 00051i858
(REFER.ENCE STATE - IDtAL GAS)
ELECTRON GAS (@-)
0.000
0 .. 000
0 .. 000
0 .. 000
O.. OOD
0 .. 000
0 .. 000
K,
)Ii
"'1'1
-I
Heat of Formation
Zero by defini Han.
::x::
Heat" Caw.city lind tnt-ropy

As shown by Sommerfeld <1.). the electron gas is a degenera"te Fermi-Dirac gas and its properties will differ from the
classical (Bol1:zmann) gas. These deviations will increase as the temperature decreases or as the density increases (1,~) Due
to the low mass of the electron. these deparo'tur-es from classical behavior will persist to higher temp-era:tures and lower
densities than for atomic systems. Under standard conditions n atm pressur-e), Gordon (~) showed that the deviation of the.
Fermi-DirAc gAS t"rom the Boltzmann gas is negligible a.bove 1250 K. Below this temperature the deviation between classical and
quantum statistics will be sig.nificant; Mitchell
(~)
calculates
S:"?ss ::
5.43 gibbs/mol for the Fermi-Dirac gas compared to the
classical value of 4.99 gibbs/lI!I:Ol.

Despite these known deviations we have chosen to pN!sent the classical (Boltzmann) values here since the priJn&ry purpose
of this talble is to serve as a reference sto.'!lte for the calcula:tion of tables of thermodynamic properties for atomic and
molecular ions. When ionization equilibriA are considered, the density (or partial pI"'essur-e) of the ~lectron gas will be
extremely low except at very high temperatures. At an electron partial pressure of 10- 6 atm, the devi~tion between cla.ssical
and quantum statistics will be significant only below 5 K <l}. Deviations from cbssical sta.tistics are encountered at about
this same temperature in SOllie Atomic Itnd molecular systems at 1 atlt. pr-essure; these l!lI'e usually ignored since the deviations
in the enthalpy and entropy are quite sr.tall. Therefot'e, al'though this ideal-gas table ha.s the formalism of 1 a't.m as the
6
stdndard reference state, i't should not be applied to real syster.1.5 where "the electI'on partial pressure exceeds 10- atm. An
equivalent: statement is that the electron gas will behave as a.n id-eo.'!ll gas only at electron pa.rtia.l pI'essut'es less than about
10- 6 a.tm., with deviations from ideal gas behavior at higher pressures as 1'.1. result of the departure froll", classical statistics.
The thermodyn.amic functions are calculated here via Bol tZItlann (classical) statistics assuming thfe electron gas to be an
ideal mon.stomic gas with two equivalent spin states. The GFW is 'the electron rest mass "s reported in "the 1973 CDDATA
fundamental constants (~). The first uncel'"tllinty in S298 represents the uncertainty in the fundamental constal'l"ts and electron
rest lI1J:I.SS (i.e . the uncertainty below 10- 6 atm. where classical s1:ati$tics is valid) while the value given in pat.""""enthesis
I'"presents the uncertainty due to the use of classical l'4ther than qua.ntum statistics at 1 atm pressure. V;!Ilues below 296.15 K
,.
5.
OGGOO
6.
5)Ii
r-
III
rm
.sn
.....
CD
CD
II.)
en
c:
."
."
~
1.
A. Sommerfeld. z. Physik ~, 1 0.928).
J. E. Mayer and M. G. Mayer, "Stat.istical Mecha.nics," Wiley, New 'fork, 19lOO.
2.
a~ooo
::x::
m
i::
m
i::
uncertainty.
A. R. Gordon, J. Chern. Phys.

A. C. G. Hi-tchell, Z. Physik
i::
r-
are olTlitted from the t:ahle since the classica.1 c.alcul.:tt:ior. Cst 1 atm pressure) results in negative values of entropy below
109 K (.=!..). The values of the thermodynamic functions agree with those published by GUI'vich et al. (~) within the stated
3.
m
::u
-I
~.
78 (1936).
~. 570 (1928).
t. R. Cohen and B. K. Taylor, J. Phys. Chem. Ref. Data ~, 663 (l973).
L. Gurvich e1: ;,.1., Report AD 659679, 1967. avail. NTIS.
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o~ooo
Karcb 31, 1965; Karch 31, 1971
E-
P
!A
...
CIIII
l1li
N
U1
~
m
f-
"<
::r
"
(')
ffYDROGEN FLUORIDE (HF)
::r
"1=1
::0
"
FH
HVDROGEN
( IDE. L
FLUORIDE
GAS)
( HF)
GFW=20,Q06303
Symmetry Number:: 1
llHfO :: _65.13
S298.15 ;: 41.508 0.008 gibbs/mol
lIHf298.lS :: _65 .14 ~ 0.2 kcallmol
:.""
T, K
.00
2.0
'.0
.00
600
TOO
CO
900
1000
.....
C
N
State
----..,""""'1--__
.Z.......
9
0.2 kcal/mol
Electronic States and Molecular Consta.nta
<
GfW :: 20.006303
(IDEAL GAS)
. .8
30
eoo
Cp"
0 .. 000
6 .. 962
6 .. 962
6 .. 964
6 .. 964
6 .. "1167
6 .. 912
6 .. 986
7~O15
1 .. 063
7 .. 129
S'
0 .. 000
-(C"-H....tI)rr
><alI_
H"-H". .
/\HI"
INFINITE
47 .. 6'98
-2 .. 055
-65 .. 129
33 .. 903
]8 .. 128
-1 .. 380
42.145
-0 .. 683
-65 .. 159
-650 .. 135
-65 .. 1<\0
-65 .. ;230
42.. 816
43 .. 456
" .. 016
2 .. 104
2 .. 804
-65 .. 291
-65.3'12
-65 .. 453
--66 .. 101
-66 .. 22:9
24 .. 071
20 ... 677
-66 .. M6
," .. 551
3 .. 508
4 .. 211
-65 .. 534
45 .. 058
4 .. 93'"
-65 .. 616
-66 .. 452
-66.. 550
18 ... 125
16 .. 111
14 .. 5"
do not differ a.ppreciably from those given in 'the 1958 JANAF Tables
45 .. 538
5 .. 660
6 .. 395
7 .. 140
1 .. 896
8 .. 661
-615 .. 697
-66 .. "0
-65 .. 175
-66.. 122
-66 .. 198
-66 .. 868
-66 .. 931
U .. 383
Ifl .. 461
4!!i .. 401
49 .. 237
992
55 .. 6~
49 .. 283
56 .. 061
49 .. 533
13 .. 443
14.. 261'
8 .. 331
56 .. 436
56 .. 792
51 .. 136
"'9 .. 873
15 .. 0 01)7
50 .. 153
SO .. ~26
15 .. 933
16 .. 174
-66 .. 402
-66 .. 453
-66 .. '02
-66 .. 550
50 .. 690
11' .. 621
.1.8 .. 413
19 .. 329
20 .. 189
Zl .. 054
-66 .. 6 ....
-6 .... 90
-66 .. 735
-66 .. 180
nco
3200
1300
3400
3'500
1600
3700
8 .. 584
8 .. 625
8.b64
8 .. 701
8 .. 736
8 .. 768
8 .. 800
8 .. 829
51 .. 468
57.. 789
58 .. 101
'58 .. 403
58 .. 6'96
58 .. 9ao
59 .. 257
59 .. '526
59 .. 789
60 .. 04"
45 .. 994
46 .. 427
4& .. 839
47 .. 233
50.. 947
51 .. 197
51 .. 441
51 .. 618
51 .. 90'9
52 .. 131;
5ZG3~
'9 .. 4:31
10 .. 221
H .. 015
11 .. 816
12 .. 626
21 .. 922
2.2 .. 194
23 .. 669
52 .. 569
52 .. 71'9
24.. 548
Z5,.429
-65 5 850
-65 .. 923
-65 .. 992
-66 .. 058
-66 .. 121
-66 .. 18.2
-66 .. 240
-66 .. 296
-66-994
-67 .. Q50
-6b .. :i50
-67 .. 2-U
-67 .. %84
-61.. 323
-67 .. 360
-67 .. 394
-66 .. 591
-&6 .. 1524
-66 .. 86'9
-66 .. 914
-66 .. 95'
-61 .. 0001\
60 .. 2'93
60 .. 536
l8ClCl
8 .. 851
8 .. 884
8 .. 910
60 .. 71 ..
52 .. 9"
53 .. 185
53 .. 3'1
3900
4000
8 .. 9140
8 .. 9S8
61 .. 005
61 .. 232
53 .. 163
26 .. 313
27 .. 201
28 ... 090
28 .. 982
29 .. 817
53 .. 9117
54 .. 129
54.. 307
51; .. 481
]0 .. 714
31 .. 613
32 .. 574
:n .. 478
~ .. 652
31t~383
-61 .. 485
54 .. 821
35 .. 290
-61 .. 538
-61 .. 591
-61 .. 61t6
-67 .. 701
-61 .. 757
53 .. 5n
4100
4200
4300
40"'00
4500
8 .. 980
9 .. 002
9 .. 021
9 .. 0-43
' .. 063
61 .... 53
61 .. 670
61 .. 882
62 .. 090
62 .. 293
'''''0
62 ...93
62 .. 688
62 .. 880
63 .. 068
63 .. 253
54 .. 9'6
55 .. 149
36 .. 1'9
31 .. 110
5000
9 .. 082
9 .. 100
9 .. 118
9 .. 1350
9 .. 152
55 ..301
55 .. '"5
38 .. 023
5100
5200
5300
5400
5500
9 .. 168
9 .. 184
'9 .. 200
9 .. 215
9 .. 230
63 .. 1;34
63 .. 612
63 .. 787
U .. 960
61t .. 1211
55 .. 620
55 .. 112
55 .. 921
56 .. 069
56 .. Z14
3'9 .. 853
.ftO..111
41 .. 6'90
42 .. 611
5600
5700
6 .... 2'95
6 .... 1;59
6000
'9.100
6 .... 935
56 .. 356
56 .. 497
56 .. 636
56 .. 173
56 .. 901'
" .. 457
5'00
9 .. 244
9 .. 258
9 .. 212
9 .. 286
4700
.soo
4900
sICa
"' .. 620
6 .... 11'
38 .. 931
0 .. 533
45 .. 382
46 .. 308
n .. Z36
"1 .. 166
-61~1M-'9
-61 .. 095
-67 .. 141
-61 .. 188
-67 .. 236
-67 .. 284
-61 .. :n:s
-61 .. 383
-67 .. 03
-67 .. 814
-61 .. 113
-67 .. 103
-61 .. 152
-61 .. 199
-67 .. ~21
-61..
-61 ....ea
+5'
-61' .. 515
-61.. ~1
-U .. 122
13 .. 240
12 .. 152
It .. ,no
10 .. 438
9 .. 152
9 .. 151
8 ... 620
8 .. 141
7.724
7 .. 343
6 .. 9t.
6 .. 684
6.391
6.134
5.892
5 .. 6"
-67 .. 139
-61 .. 149
-61 .. 759
3 ... 611
,.525
3 ........
3 .. 366
(1).
This value \oIdS obtained by simultaneous

Subsequent da.u have led CODATA
The values of uHf 0
(V
'to
These constants
ll.Gfo. ond log Kp are appf'ecidbly
Using molecular constants and lIMf o
(~).
A more complete analysis of electronic states and molecular consta.nts
References
1.
2.
JAKAf Thermochemical Tables, 2nd Edition, NSRDS-NBS 37, 1971; Hf(g), 6-31-68.
H. Prophet and A. N. Syverud. Rapt. AD-8S7952 (ava.il. NTIS), 75 pp (1970).
(')
3.
lCSU-CODATA Task Group, J. Chern. Thermodynamics B. 603 (1976).
1<.
Fi,
:I>
rn
rn
rn
5.
6.
:::t
Rosen, "Spectrscopic Data Rel..,tive to Diatomi; Molecules." Pergacon Press, New York, 1970,
JAffAF Thermochemical Tables:
F (ref. st., g), 6-30-77; H (ref. st., g), 3-31-77.
2
2
S. Abramowitz et al., U.S. Nat!. Buf'. Std., Rept. 10904, 239, July, 1972.
g,
~.
t,3~
December, 1973.
-f
:I>
(197.3).
3 .. 194) .. 795
3 ... 700
3 ... 292
3 ... 2213
-61... 190
-67 .. 792
3 .. 152
3 .. 0l1li6
3... 021;
2 .. 963
-61 .. 192
-61 .. 191
2 .. 90'
2 .. M9
-61 ..931
-61 ..99J.
-68 .. 051
-67 .. 118
-61 .. 11'
2 .. 19'
2..743
-61.. 1el
2 .. 693
-68 .. 113
-UIltl'5
-6' .. 237
-67.76'
-68.299
-61 .,,2
-68 .. 363
-61.143
11'
2.091
4 .. 478
4 .. 22.
-61 ..
current JANAF reference States for the elements

is now available (2,).
G. Di Lonardo and A. E. Dougld5. Can. J. Phys.
4 .. 101
3 .. 991
-61 .. 161
O. OJ 73
The N(S.tional Bureau of Standards prep!'!.f'ed this table (~) from data elo:::isting in 1972.
9.
-61.668
-67 .. 685
-61 .. 100
-67 .. 114
-67.. 121
-67 .. 118
0.9lE8
4.0263
selected by NBS (), we recalculate the t.,blc in terms of 1973 fundamental constants (~). 1975 atomic weights (~), and
CODATA Task Group on Fundamental Con:;tants. CODATA Bu).letin
4 .. )47
~~
0.7958
different because of the new thernal functions for the reference state F2 (.),
lUf'AC Conunission on Atomic Weights, P'.Jre Appl. Chern. ~. 75 (1976).
-61 .. 650
-67.. 110
-67 .. 784
q).
7.
-61~63l
~~
The vibrational and rotatiOnal constants of the respective electronic levels were taken f'rom Rosen (.::.).
8.
.... 761
1t .. 616
cm- i
20.9555
The heat of formation wa.s adopted from 'the 196B JANAF Thermochemical Table
5 .. +60
4 .. 920
~,
selection (~) of l!.Hf~98 fo!' HF(g). Bf Cg), NF {g). Cf 4 (g). Na.f(c), and C:;/l;.(polym~r).
3
3
recommend the DlO'!'e negative value of -55.32t-D.17 kcal/mol for HF(g).
5 .. 261
5 .. 088
-61 .. '.5
-61 .. '89
-61 .. 611
-61 .. 161
-61 .. 714
Heat of Format ion
1 .. 406
"5 .. 110
8 .. 204
8,,270
8,,4'3
8 .. 540
17.718
-65 .. 141
-65 .. 116
41 .. 610
47 .. 971
48 .. 318
48 .. 651
48 .. '913
2600
1158.46
O~O13
0,,000
53 .. 508
53 .. 983
5,* .. -1,37
54 .. 870
55 .. 286
2700
2800
2900
1000
cm-
90.05
0 .. 109
7 .. 800
1 .. 891
7 .. 977
2500
~~.
'H ... 508
1600
1100
8 .. 389
8 .. ~Z
35 .. 955
28 .. 831
41 .. 782
42 .. 2"8
50 .. 683
51 .. 323
51 .. 920
52 .. H9
53 .. 007
2200
2300
2"'00
-65 .. " '

-65 .. 808
-65 .. 961
,,,l
ann
cm-
4138.73
41 .. 508
1 .. 303
7 .. '*02
1 .. 504
1.606
1 .. 105
2100
-65 .. 475
-65 .. 642
INFINITE
1~2 .. 738
'Fl ..
41 .. 1I6
vlr+
~,
55!)
HOD
1200
BOO
HOC
1500
6 .. 056
-65 ... 129

-65 .. 312
LooK.
41 .. 508
4-' ..
8 .. 133
IIGI"
ai
41 .. .551
It] ..
1 .. 211
.1.800
1900
lOoO
-1
Xl:!: +
22 ..... "
'
598
2 .. 55)
2 .. no
2 .. 468
Dec. 31, 1960; Hat'. 31, 1%1; Dec. 31. 1961;

Dee. 31, 1968; July 31, 1972 (KBS); June 10. 1977
FH
PHOSPHORUS MONOFLIJORIDE (PF)
PHOSPHORUS
( IDE. L
T. I<
0
.00
zeo
.. a
GAS)
0 .. 000
6 .. '959
1 .. 1'35
'~551
S"
-(G"-II"_lrr
o:<'-UO..
-2 .. 111
50 .. 8ll
53 .. H3
INFINITE
60 .. 181
54 .. 420
53.743
-1 .. 422
-0 .. 120
0.000
45 .. 961
0.000
JiG,.
Loa 1<.
-8 .. 5~6
-8 .. 289
-'.~6
INFINitE
23 .. , . ,
1<1\ .. 359
U .. 110
-10.. 701
-ll .. Ul
-15 .. 522
1 .. 565
1 .. 956
B .. Z16
53 .. 189
!t6 .. 0l2
53 .. 1403
54 .. 044
0 .. 01'1
-S .. 3OU
"15 .. 566
0 .. 191
-8 .. 408
-17.'952
57 .. 629
54 .. 626
J .. 60l
-8 .. 650
"'20 .. :)00
11 .. 340
9 .. 808
B.. l l )
600
100
800
'00
1000
8 .. 430
5'l1 .. 34Q
60 .. 659
61 .. 810
62 .. 835
63 .. 759
2 .. 435
3 .. 285
4 .. 141'
-8 .. 832
8 .. '565
8 .. 664
8 .. 739
8 .. 199
55 .. 290
55 .. %6
-22 .. 6l'ft
-24 .. 895
"32 .. 1t55
-32 .. 800
-33 .. 145
8 .. 231
1 .. 712
8 .. 866
1 .. 965
1 .. 244
57 .. 260
5 .. 0U
57 .. 864
5 .. 894
-'9 .. 039
-29 .. &'11
-29 .. 69)
-29 .. 695
106.09 t 4.6 Ked/mol
.6Hf
O ;::
-8.546 :t 5.0 kcal/mol
-1
!.i~
.'.
x 3 r-
"3
~J
Iii
3
no
a31I1
3
B n
2
d'n
~J
1. 5895
cm-
7090.'H
13353.91
1. 58119
1. 5812
D.5565
0.5699
0.5725
2933S.69
1. 752
0.4632
!eJ
cm-
-1
~~
~, cm- 1
0.001155
8115.7S
1J.489
0.001t67
858.79
4.438
0.0045
866.14
0.004
.,6
[1.5]
4"
[1.5]
29481.80
1. 752
0.46S3
0.0038
29623.06
1. 752
0.4693
0.0031
35812.29
1.121
0.4846
0.0062
~.
51
[1.5]
""
HOO
1200
ilOO
14(;0
1500
372
58 .. 439
58 .. 985
66.065
66 .. 74,<;
61.370
59 .. 5041
e.5~6
5'9 .. 998
60 .. 469
9 .. 4,52
10.352
6".600
8 .. 89~
8 .. '9)8
8 .. 980
9 .. 023
65~
6.711
7 .. 6M
-29 .. 696
-29 .. 697
-29 .. 691
-29 .. 696
-29 .. 694
-33 .. 491
-]lsI36
-34.180
-34! .. 525
-H .. InO
6 .. 6~
6 .. 1~2
5 .. 11&6
5 .. 3'90
5 .. 080
Heat of forma Hon

There has been no report of a direct experimental determination of AHf o
to allow a reasonable estimate of the P-f bond energy (DO) to be made.
CM be refined by taking into account: the ionic character of the P-f bond.
we adjust the value of D"(LBX} to obtain DO' ::; 4.25 e\'.
Sufficient information is available. however,
(600
1700
1800
1'900
9 .. 066
9 .. l11
'9 .. 156
'9 .. 202
'9 .. 249
61 .. 954
6I!!.505
6'9 .. 027
69 .. :;.23
69 .. 1J96
2100
9 .. 295
9 .. 342
9 .. 387
9 .. 0\32
9 .. 476
70."'.9
10 .. 882
11 .. 299
11.699
72 .. 085
zooo
11 .. 256
12.. 165
-29 .. 689
-29 .. 682
13 .. o1S
13 .. 996
loIt .. 91'9
-29 .. 67]
62 .. 903
63 .. 256
63 .. 597
63 .. 926
64 .. 245
15 .. 346
16 .. 718
17.714
18~ 655
19.601
-29 .. 628
-29 .. 608
-29 .. 584
-29 .. 557
-29 .. '525
20.. 551
11 .. 504
12 .. 462
-29 .. 492
-29 .. "'57
-29 .. 418
-29 .. 315
-29 ... :332
-29 .. 661
-29 .. 647
-3'5 .. 216
-)5 .. 560
-3'5 .. 907
-36 .. 252
-)6 .. 602
4 ... Sl 0
4 .. 511
4 .. 360
4 .. no
4 .. 0CO
"36 .. 949
3 .. 845
2300
2<1100
-37 .. 291
3 .. 105
3 .. 511
,"'.
26CO
9 .. 518
12e457
2700
2800
2900
3000
9~S60
72 .. 611
64 .. 553
M .. SS3
9 .. 5()9
9 .. 618
9 .. 675
73eU6
73. S03
7) .. 831
65 .. 426
65 .. 701
3100
3200
9 .. 110
'9 .. 1"
9 .. 176
33DC
65 .. B"
U .. U9
lot .. 457
74.1S8
75.050
75 .. 335
65 .. 1i168
66 .. 229
66 .. 483
66.730
66.912
23.42""
24.. ]90
25 .. 359
26 .. 332
21 .. 308
28 .. 287
29 .. 269
3400
3500
9~801
):610'
31(lO
3800
3900
4,000
9 .. 866
9.893
9 .. 920
9 .. 946
9 .. 912
75 ..612
15 .. 883
7th 1"7
76~405
67 .. 208
61.439
67.665
61 .. 686
16.657
68 .. 102
9 .. 991
10 .. 022
10 .. 041
10 .. 072
10 .. 091
76e9M
77.145
68 .. )13
68.521
36~lZ2'
1J~381
!"
4100
,,;ZOO
4300
4400
4500
68 .. 7210
68 .. 923
69 .. 1I9
4600
"
::T
'<
::T
CD
:I
:1:1
CD
:'"
...
III
l'
<
...Ii!-
:"
9 .. a37
3D .. 254
.31 .. 2"2
32.233
13 .. 226
34~ 222
-31.649
"36 .. 001
-38 .. 3~1
-38. '106
-]9 .. 061
-39 .. 417
-39 .. 114
-40 .. 134
3 .. <1160
3 .. 353
3 .. 253
3 .. 162
3.011
2.9Cj11
2 .. 924
-29 .. 284
-29 .. 236
-29 .. 184
-29 .. 132
-29 .. 077
-40 ... 4'94

-40 ... 858
-H .. 221
-U .. 587
-41 .. 954
2.855
2 .. 1'90
2 .. 7.30
2 .. 673
2 .. 620
-29 .. 020
-28 .. 962
-28 .. 901
-28 .. 840
-28 .. 717
-42 .. 3,24
2.569
2 .. 522
2 .. 417
2 .. 4'34
2 .. 394
-42 .. 694
-43 .. 064
-43 .. 4]1
~3 .. 815
to estL'D.ates of
DO
of 10.5 eV and 4.65:tO.2 eV.
~.60tO.2
4100
4,800
4900
5000
10~ 122
10~ 148
10 .. 1H
10 .. 201
10.229
17.612
71.839
73 .. 061
18a279
7e .. 493
11! .. 703
16 .. 910
10 .. 251
1"il .. 112
S2DO
lO~Z81
19 .. :U2
5300
5400
5'500
10 .. 317
10 .. 349
10 .. 381
19 .. 501!1
79.701
79.891
5600
5100
10 .. 415
lO .. 0\~9
10 .. 485
10e522
10 .. 561
80 .. 079
80.263
80.<\45
80.625
80 .. 802
5100
5800
5900
6000
69 .. 3H
69 .. 500
69 s 685
6'9 .. 867
70.045
-44 ... 191

~ ... 567
H~225
-28.712
-28 .. 646
-28 .. $19
38 .. 231
lCJ~ 239
-28.510
-28 .. 441
-U .. 328
.... 5 .. 712
"o .. 250
U.264
oIt2 .. 280
299
43~
44 .. 320
-28 .. )68
-28.295
-28 .. 221
-28 .. 144
-28 .. 066
-4"' .. 950
2 .. 265
2 .. 251
2 .. 110
The lattet' value, obtained from Hal''tree-Fock energies and estimated cOM"ections
A CNDO/2 MO study (~.>, employing energy
eV (lDS.OS KcalhnoJ.) which gives ..oHfc(pn ::; -8.SI16..tS.0 kcal!mol when combined with JANAF
Hea t Capacity 4nd Entropy
l(
Q!
The thermal functions are calculated from. the partition func1:ion Q :: Qt~giQ;Q~ exp (ci/kT) in which Q~ and
contain
first order corrections for anhal"monicity. The electronic and molecular conStants are taken from the compilation of Suchard
C). Vahl~s of tileXe placed in brackets are estimates obtained from data on isoconfigurational st4tes of SO (A;ln. ~) and
3
Pf (B rO.
OUT' entropies may contain significant errors, amounting to several 'tenths of ell gibbs/mol J above 3500 K due to 'the
omission of many unobserved electronic levels which have been predicted (2.) to lie above the blr; state at 133S.9.9l em-i.
In
o
addition, Skolnik 4nd Goodfriend (8) recently observed in emission a triple-h<eaded band system near 5600 A which was
tentatively assigned 'to a 3 11inv - 3TIinv transition ~f_PF.

These inverted triplet le.vels are also omitted since we are unable
to estimate their 'term values wi'th respect to the X r ground state.
Our calculations essentially update and extend those previously made on PF by O'Hs,re
<'V.
The most Significant difference
is that our calculations are based on solid phosphorus (Red. V) as the reference :;tate below 704 K rather than 'the ideal
.... 46 .. 100
-46 .. 484
-46.812
-U .. 259
-47.. 650
2 ... 1'\110
2 .. 161
2 .. 134
2 .. 10.
2 .. 083
-<tt8 .. M:3
-48 .. 439
-U .. 8.3"
-49 .. 232
"49 .. 629
2 .. 059
2 .. 036
2 .. 01'"
1 .. 993
11 .. 059
11 ... 21<1
50~
-21 .. 559
-SOe 03.
1 .. 953
-27 .. 467
-50 .. 431
-27 .. 312
-27 .. 274
-21 .. 114
1.. ')4
-51 .. 242
1 .. 916
1 .. 898
1 .. 881
--so .. 8.n
-51 .. 648
2.
D. L. Hildenbrand in "Ad\l'4J1ces in High TJiIpel'dture Chemistry," Leroy Eyring, cd., Vol. I, Academic Press. New YOl'k. 1967,
P. A. G. O'Hare and A. C. Wahl. J. Chern. Phys.
~.
1.j.563 C1971).
3.
P. A. G. O'Hare, J. Chern. Phys. ,!. 38[02 (1973).
"'.
A. L. Companion and Y. P. Hsia. J. Mol. Struct.
5,
6.
S. N. Suchard, The Aerospace Corpor4tion. Aerospace Repol't No. TR-0074 (46lo1)-6, Air fOl'ce Space and Mi56ile Systems
AlF{g).
:::x:
rn
::D
g
:::x:
rn
I:
~U-
aI
U-
rn
In
....
g:
M
en
"a
"a
References
1.
."
c::
(~.>.
p. 163.
-21 .. 981
-21 .. 905
-27 .. 822
-27 .. 736
-27 .. 648
11 .. 531
11 .. 684
which have led
2 .. 319
45.. 345
46~ 312
47 .. 402
48 .. 435
49 .. 472
11.316
~)
2.356
7(1.22l
70 .. 394
70 .. 564
10 .. 132
10 .. 896
511
51 .. 555
52 .. 601
53~ 652
5".10b
(,
auxiliary data C) for P ~nd r. The adopte.d DO value lies midway between the well-established bond energies (~.> foI' Sir
(130.3 kcal/mol) and SF (81.2 kcal/moU and is near the mean bond energy (f) ::; 109.1 kcal/moU in pr (~).
lIHf c at 298.15
S
is -6.345 kcal/mol.
diatomic gas selected by O'Hare

35 .. 221
A similar treatment of spectroscopic data ,~) for related molecules
for cort'elation effects, is believed to he reliable within the quoted uncertainty.

partitioning concepts, ha.s led "to a r:luch higher estiD'ld.t:e of DO equal to 5,11 ell.
We adopt D1l{Pf) ::
uoo
Using relationships developed by Hildenbrand (~),
Additional support for this is provided by the results of two molecular orbital studies
Z
l>
-I
This value
(Alf, SiFt and elF) which have well-established bond energies indicates that the true DO value could be higher than DO by
roughly 0.3 ell.
60 .. 919
61 .. 34,9
61 ... 761
62 .. l57
62 .. 537
[1.5]
"13
A linear Birge-Sponer extrapolation of the ground state vibrational constants leads to D"(LBX) :; 10.90 eV.
8 .. 80f00;
f P
.f.Hf298.1S ;:: -8.345 .t S.O kcal/mol
Electronic and Molecular Cons'tan'ts
Mil"
-8 .. 25'5
-8 .. 145
GFW ;: 49.91216
5 298 15 ;:: 53.743 :t 0.01 gibbs/ltIOl

Symmetry Number = 1
State
.00
.00
.00
56 .. 626-
DO"
FP
_....
GFW-49.97216
~---al"""""--Cp"
( P F)
MONOFLUORIDE
(lDEAL GAS)
12~31-75;
~.
117 (1972).
SiF{g). 12-31-76;
Clf(g)~
9-30-65:; P(g}, 6-30-62; reg}, 9-30-65; SF(g).
U-
rn
I:
rn
z-I
6-30-76; PfS(g). 12-31-69.
Organizl!tion. Contract
1 ... 972
FD~701-73-C-0074.
MaI'Ch. 1971.>.
Frackowiak.. Can. J. Phys.
~.
7.
A. E. DoUglas and M.
6.
r. G. Skolnik and P. L. Goodfriend, J. HoI. Spectrosc.
832 (1962).
9.
P. A. G. O'Hare, Argonne National Laboratol'Y. ANL-74.S9, Decem.t>er, 1968.
~.
202 (l971.i).
Dee. 31, 1960; 5.pt. 30, 1962; June 3D, 1977
f P
...
~
.....
10
III
I\)
!'-
."
~
n
:Ill
J
~....
....
z
....
PHOSPHORUS HOHOFLUOR!DE UNIPOSITlVE ION (pr+)
PHOSPHORUS
(IDEAL
MOHOFLUORIDE
GAS)
Cp'
S"
-(Go-H"_Jrr
C
100
200
..
2 ..
0 .. 015
0 .. 821
1. ..
219 .. 649
220 .. 035
220 .. :U2
210 .. 990
-1!!il .. l04
208 .. 045
205.006
-Ill .. " "
2 .. "02
3 .. 333
-\ .. 193
220 .. 701
220 .. 990
200 .. 834
201 .. 327
201 .. 819
2'01 .. 901
-1] .. 541
-62 .. 049
-51 .. 969
-45 .. 166
-40 .. 972
20Z .. 1U
186 .. 014
18'0 .. 510
8 .. )J,O
51 .. 7.23
54~4]5
8 .. 449
8 .. 559
'5'!i .. Z'51.
60m562
61 ... Tl1
62.133
63.65"
55 .. 1.10\
8 .. 64'"
8 .. 11.1
.. 8.e
11100
8 .. 163
HOO
UClO
UClO
1400
8 .. 8C6
8 .. 841
8 .. 870
8 .. 8'95
1500
8 .. 916
1600
HOC
6.935
8 .. 9'52
61 .. 816
180(1
8 .. '!i61
8 .. 980
H .. 491
65 .. 2'59
65 .. 968
66 .. 626
61 .. 240
68 .. 359
55 .. 801
56 .. ii69
51 .. 110
57 .. 719
6. 810ft
7 .. 60;6
8 .. 561
202 .. 800
201 .. 291
59 .. 162
9 .. 410
10 .. 360
20) .. 182
200\ .. 272
11.2'3
12:.141
1.3 .. 043
13 .. '940
10\ .. 839
204 .. 761.
205 .. 250
205 .. l:i9
206 .. 221
206 .. 715
lS .. H9
16 .. 640
2Q7 .. 203
2fJT .. b!I'9
17 .. 542
208 .. 175
208 .. 601
209 .. 1.48
60 .. 333
60 .. 113
61 .. 213
61 .. 624
zoac
8 .. 993
2100
UClO
2300
' .. 005
9 .. 016
... 026
9 .. 036
9 .. 01t5
70 .. 256
1 t ... 615
B .. 016
71 .. 460
11 .. 829
62 .. 161
63 .. 111
63 .. 0\'19
63 .. 115
fit .. O'9Q
n .. U4
M .. 394
M .. 689
28CO
29CO
3000
9~011
9 .. 07'9
9 .. 017
31CO
9 .. 0'9'5
3Z00
3)OC
9 .. 102
]500
9 .. 12 ..
'"'Gel
3600
'HCO
38Ce
3900
, .. 110
9.111
9 .. 131
9.138
9 .. 14S
9 .. 152
ts'
12 .. 526
12.856
73 .. 174
H .. U2
H .. 780
H .. Q'9
29.. 3"
30 .. 262
31 .. 116
32 .. 091
33 .. 001
77 .. 181
216 .. 86"
211 .. 3"2
217 .. 8.20
218 .. 2'9'
218 .. 116
77 ~3'90
69 .. 0n
11 .. 588
M .. n1
211 .. 254
219 .. 731
11 .. 712
17 .... 72
11! .. 158
69 .. ll''''
69 .. 541
6'IJ .. 1U
38 .. 515
39..... ]5
40 .. 556
41 ..
42 .. 201
18 .. ].1,1
69 .. 885
70 .. 049
10 .. 211
10 .. 310
70 .. 526
0 .. 124
44.. 049
1;4 .. 'iI 14
45 .. 'IJICO
46 .. 82f.
10 .. 6'9
70 .. 830
70 ..919
,'"'.154
48.683
49 .. 612
224 .. 009
224 .. 48]
2,14 .. 958
71 .. 125
50..50\2
51 .. 414
225.. 413
45CC
9 .. 194
4600
ItlCC
9 .. 201
9 .. 20'
9 .. 216
9 .. 223
S6CC
5'9CC
' .. 281
9 .. 290
'0299
9 .. 308
6000
9~3U
S8ee
214 .. 4U
1' .. 520
78.6'91
111.870
19 .. Qo\O
19 .. 2.01
" .. 171
19 .. 5:13
19 .. 6'92
79 .. 848
21.
71 .. 269
Jt;U1fJ
220 .. 206
22Q .. 68"
221 .. 15'
221 .. 634-
Zli .. UO
222 .. 585
.223 .. 060
22J .. 5.J5
225 .. 901
lIHfi98.1S
:!:
0.05 gibbs/mol
119 .. 710
-24~no
116 .. 440
IH .. Hl
112 ..
171 .. 232
-22.683
-21 .. 215
169 .. 1&41
-11 .. 6)4
-16 .. 653
-U .. 15'5
-14 .. 910
-14 .. 169
'9"
161 .. 638
165 .. 80S
163 .. 952
162 .. 0112
160 .. 188
1'50 .. 4&62
"'6
14-0oonO
lJa .. 214
U6 .. 191
131&..101
U2 .. (l01
U'9~&86
)(2 Jt 12
l
2
X U
3/2
"
-89.601
178.. 119
182 .. '967
181 .. ]86
State
-154 .. 69J
-36 .. 951
-]] .. 603
-30 .. 159
-28 .. 315
-26 .. 192
148e4f.t5
146 ..
1," .. 4.12
142.394
]) .. 923
34 .. 8"0
35.. 751
36 .. 676
31 .. ''95
16 .. 981
187 .. 473
212 .. 054
212 .. 536
213 .. (119
213 .. 501.
213 .. 983
61 .. 059
68 .. 259
68 .... 5 ..
68 .. 645
6111 .. 133
9 .. UI7
sIca
26 .. 612
27.5241
26.it36
ue .. eu
158 .. 216
156 .. 348
154 .. 402
152 .. 440
67 .. 855
. . CO
9 .. 272
25 .. 102
196..143
190.. 236
209 .. 633
210 .. 117
210 .. 602
2U .. Q87
211 .. 510
214 .. ' ....

215 .. 425
215 .. 905
216 .. )85
16 .. ]3]
9 .. 263
23 .. 8113
61 .. 433
61 .. 646
16 .. 554
16 .. 110
9.,239
9 .. 241
9 .. 25'5
64~'il!s
65 .. 252
65 .. 521
66 .. 991
9 ..
5100
U .. 160
22 .. 061
22 .. 9141
67 .. 214
75 .. 6)7
lS .. 875
16 .. 107
9 .. 173
9 .. UO
,zee
20 .. 2504
'15 .. 10
75 .. 391
74 .. 350
9 .. 166
!BCO
'5,,"(;CI
5500
18 .. 1&45
19.349
"111 .. 622
14 .. 886
4Z00
4)00
9 .. 231
(:2 .. :3'91
24 .. '<92
411.00
48CO
62 .. 019
65 .. 1113
66 .. 038
66 .. 285
66 .. 526
66 .. 161
4000
4'900
500t
5.061
5 .. 935
5B .. ,2C1l
58 .. 846
59 .. 367
U .. 871
6'9.156
M.SH
9 .. 0549 .. 063
64'1"
AHfO ::: 217.823
5 298 .15 ::; 53.52
Loa k.
53 .. 520
53 .. 835
HOO
211 .. 823
FP+
121.5 10.0 kcal/mol
9.0 kcd/mol
219.5ll1 ! 9.0 ked/mol
:=
Electronic and Molecular Constants
IIGI'
211 .. 044
50.
2600
-2 .. ,254
GFW " It. 9 . 97161
Symmetry Nu.mber " 1
-------
2:19 .. 641
~5
2SGQ
AHr
0 .. 000
5) .. 569
Z4CO
Ir-W...
53 .. 520
8.145
l"HIO
..
~-----~
51 .. Sl0
1 .. 992
..
DO : ;
(PF+)Fp
7 .. 990
000
.ec
ION
GFW-49.97161
----&fl>boI----~
T. k
UHIPOSITIVE
(IDEAL GAS)
-19 .. 899
-18 .. 111
-13 .. 465
-12 .. 811
-12 .. 20)
iii cm- 1
&i
!!e.
e.t-1.
cm-
~, cm- 1
~l
cm-
1.5003
O.OOllS
1053.25
5.0lj,7
1. 5003
0.6360
0.0048
1053.25
5,
35434. 6~
1.5998
0.5593
0.0079
619.0
4.615
Harland et a1. (1.) and Torgerson and Westmore (:?) reported the appearance potential of pr from pr as 21.0tO.3 e,V and
3
20.5;1;0.2 e'i. respectivo1!ly. We use the me:n val~e of AP{pr+/PF )_'" 20.75tO.3 eV (478.50 kcalhnol> in the expression.
J
Elik for the process Pf (g) + e
:: pr (g) .. 2F(g) + 2e.
With the assumption Ell ;: O. the valLIe of ,O,Hr glve;s
3
AHra ::; AP -
6Hf (PF+,g)
:=
217.8239.0 kcal/mol with 6Hf'Q(P:3. g ) " -223.97:10.9 kcal:mOl and b.HfO'F.g} ;: lB.36.!:O.1i j(cal/llIol
(~).
t.Hf Q at 298.15 X is 219.64l.t9.0 ked/mol, and the adopted ionization potential (IP) is 9.82.!:O.61 cV.
favorAbly with values predicted from quan'tum-meehanical calculations.
and 10.35 ',).
(7),
This IP compares
These have included (all in cV) 9. 5.!:Q. t
(~). 9. 6 (~)
Recalculation of the results of Companion .sod Hsia (5) gives IP(PF} = 9.65 eV.
The primary bond dissociation energy Do(pr+) is
calcu~ated
to be 121.5 kcal/mol which CArt be compared with 106.1 kcal/mol
'-V in 'the neutral molecule. Tn stronger p-r bond in the ion is consistent with theoNltical pl"edictions (~-~) that the
electron lost from PF occupies an antibonding orbital.
The thermal functions are calculated from the partition function Q ::;
first order corrections fo"{" anlMrmonicity.
Qt~giQ~Q! exp (c i /k1') j,n
which
and
Q~
who obser-ved one band system in the emission spectrum of PI'+ formed hy passing a discharge through a mixture of PF
We treat the ground State as two distinct electronic levels with a splitting of 323.95 em-I.
-10.601
-10 .. 140
-9 .. 699
-9 .. 211&
-8.891
which are slightly biased below 400 K,
The uhcertainty in the value Qf S299 includes this erI"or.
P. W. Harland, D. W. H. Rankin. and J. C. J. Thynnfe, Int. J. Mass Spectr. Ion Phys.
1.
2.
D. F. Torgerson and J. B. Westmore. Can. J, Chern.
3.
JANAf Thermochem.ical Tables:
g.
~.
PF)(g), 12-31-69; rCg>. 9-30-65. SiF(g). 12-31-76, PO(g}, 6-30-71; ?f(g). 6-30-77.
~.
Ii.
P. A. G. O'Hare and A. C. W4hl, J. Chem. Phys.
5.
P. A. G. O'Hare, J. Chem, Phys.
6.
A. L. Companie:.n and Y. P. Hsia. J. Hal. ~,truct. ~J 117 (1972).
4563 (1971).
H. H. Rosen!;tock. K. Dra)(l. B. W. S1:einer, and J. T. Herron, J. Phys. Chern. Ref. Data

A. E. Douglas and H. Frackowiak. Can. J. Phys.
96 .. 891
-3 .. 1'81
-3 .. 621
-] .. 419
-3 .. )35
-3 .. 196
395 (1971.>).
933 (1975).
S.
-4.. 6314
-4 ..
-4 ..
-4 .. 104
-) .. '",0
We prefer to
References
7.
108 .. 133
lO' .. 901
10) .. 663
101 .. 414
99.. 159
By analogy with the iso-
omit these levels but, if they do exist. our entropies could be slightly low above ll$DO K.
- ' .. 660
-5i... 418
-5.225
-5 .. 021
-4 .... 24
dnd He.
3
This procedure gives func'ticns
electronic molecules Sir and PO (2), other excited states are predicted to lie in the range 20000-30000 em-I.
-5 .. "2
112 .. 561
UO.. 3U
contdin
The electronic and molecular con~tants are taken from Douglas and frackolo1iak (~)
-11 .. 636
-'~'23
>
The latter value is based on IP(P) '; 10.98 eV which is 0.5 eV higher than the CUT'l"ent best value of 10.1.;86 eV
-11 .. 105
-8 .. 520
-8 .. 16J
-7 .. 8n
-7.'15
-1' .. 212
;We adop't
this value.
In the same paper, Harland et al. q) also repor1:ed AP(Pf IPf CN) '" 19.1:!:O.2 eV which leads to l!.Hf3(PF .g)
2
233.561:21.3 kcal/mol. in reasonable Accord with the adopted result.
In .. UI
9211)3'
90 .. 0.5
81 .. 741
O~
Heat of fOl'lltIS'tion
-6 .. 648
-6 ... 3185
-6.. 113
94 .. 61'
cm-
323.95
121.. 161
125 .. 619
lZ3 .. 413
121 .. 3L2
116.9"
114.166
~~ ..
0.636{)
~,
3ato2 (1973).
~,
~.
Supp1. 1 (1977).
832 (1962).
4"
2'"
30, 1977
FP+
,.:z:oen
m
m
,.
-t
PHOSPHORUS KONOFWORIDE UNINEGATIVE ION (PF-)
PHOSPHORUS
( IDE A L
G s )
MONOFLUORIDE
UNINEGATIVE
GFW~49,97271
~---......,...I - - - -
T. K
Cp"
S"
-(Go-WIN)rr
0"-9'"_
-2 .. zn
e
I.C
[2]
29 ... 865
"C
-:)5 .. 617
29 .. 71)6
""""'2 .. 603
23 .. 217
-16 .. 229
-,,4 .. 280
19 .. 355
-36 .. 813
-37 .. 550
-58 .. 618
-45 .. 832
-<\1 .. 211
-Sl .. 923
-53 .. 29'
-52 .. 6ZZ
16 .. 694
12 .. 942
11 .. 500
Heat of Formation
-60 .. 11"
-S!..!I'H
-60 .. 62~
-61 .. HS
-51 .. 126
10 .. 311
9 .. 311
8 .. ,,58
value of 1.1!O.S eV (25.366 kcal/mol) for the electl"on affinity (LA) of ?F.
58.138
54 .. 758
S'j .. 71Z
" .. 46S
2. S84
3 .. 461
56 .. 87]
5i .. 535
4 .. 1oft3
5 .. 23Q
58 .. 164
6 .. 120
58 .. 759
7 .. 013
1 .. 908
8*940
8 .. 962
6 .. 980
8$991
9$012
61 .. 12462 .. 302
63 .. 346
61. .. 284
'>6 .. 180
6'5 .. 135
65 .. 9H
59 ...)24-
6#06632:
5'9 .. 859
3* 80S
61$298
61$91'1
60~366
9 .. 70~
lO .. 6C4
9 .. 026
9$038
9 .. 050
9$062
9 .. 013
61.la501
6'i$0It9
69 .. 566
7() .. O55
HanO
6l .. HO
9 .. 0a3
9 .. 093
9.l03
60~8,,9
Be:; [0.56626J cm-.1
14 .. 158
1.4 .. 131
l4.sJ cm-
(..
a :: 1
:: [0.00424] crn- 1
re
[1. 59J
)0
)0
."
14.118
66~135
9 .. 119
9.188
'>1 .. 198
'iI .. 208
9 .. 218
14 .. 518
74 .. 810
15 .. 0'73
15 .. 368
15 .. 635
66 .. 401
66 .. 659
9 .. lZ8
9 .. Z39
15.895
16.148
3800
39(10
4eeC
9 .. 250
9.261
16.3<:14
4100
4200
9.265
4300
9 .. 311
9 .. 32"
9 .. 21].
The latter value can t)e compdred with DO(Pr) ::: 105.1 kcal/mol
-42 .. 64)
-41 .. 561
4 .. 438
4 .. 12.9
-66 .. 080
-66 .. 581
-67 .. 080
-40 .. 460
3 .. 845
-39 .. 336
3 .. 582
3 .. 338
-67 .. 56l
-31 .. 025
-)5 .. 8n
-.34 .. 636
-33 .. 414
-.32 .. 116
76.6]4
16 .. 869
-63~O92
-6~aOa6
-64~
584
-6S~581
-38 .. 189
1 .. 018
6 .. 510
6 .. 005
relative to the neutral molecule.
20 .. 588
21~ 502
2l .. H6
23.332
2"19201(,8
-68~O81
-68~583
-69~O84
-69 .. ~e6
25.166
-70~oe8
66~9W
26.084
2.1 .. 003
-70 aS90
-71 <aO'l2
67 ~ 155
67 .. 393
21."23
28 .. 845
-71.5'H..
-2:8 .. 361
-.27 .. Q6Q
-12: .. 098
-25 .. 1"3
67.6Z6
29~
61 .. 853
68 .. 014
68.291
68.'502
-24 .. 41.3
-Z.3 .. 0U
31.615
32 .. 540
33 .. 467
-1Z.601
-13 .. 104
-13 .. 606
-74 .. 110
767
30.690
-74~6n
-]0 .. 920
-29 .. 6'50
-21 .. 106
-205332
-HI .. 950
3 .. 112
2.901
2.103
2 .. 518
2 .. J~oiIt
2 .. 180
2 .. 025
1 .. 878
1. .. 139
1 .. 601
! .. 482
l .. 362
1 .. 24,8
1 .. 139
1 .. 035
(1:.'.
indicating that the ?-f bond is much weaker in the anion
This is consistent with HO pr<eciictions
(3,-::) which indi.c3"tc "thaT the electron captured by
Pf occupies ,"In antibonding orbital loca"ted pril'l""<'rily on the phosphorus atom.

Our thermal
functions indicate that pr- is "thermodynamically stable with respect to dissociation (?
These predictions .igree Qu.alita"tively with the Y'e.'lults of l"2IcNeil and Thynne
spectrum of
65~290
The estiJ:1C!.'ted uncertainty in EA is 0.::' eV
5 .. 145
4 .. 175
16 .. 943
11 .. 653
18 .. 16]
64 .. 990
This value was obtained
5 .. 553
M~028
'>I .. lb9
detachment process pr-{g) ::: PF(g) .. e- and is taken f('om 'the molecula.r orbital study of O'Haf'e (~).
from HartrE!e-Fack eneI'gies and estimated corrections for correlat:ion effects.
selected
which should be adequate 'to cove!' the possibility that the adiabatic value is lower "than the vcr-tica.l r.A.
Other theoretical
predictions of LA include 2.55 eV (~) and 1.4 eV (:!.).
o
Mif at 298.15 K is -3~.035 kcal/mol, and the prirr.ary bond dissocia1:ion energy (Products peg) + r-(g)) is 53.1 kcal/mol.
63 .. 685
65 .. 580
65 .. 862
7 .. 122
(1) and the
The value of LA refers to the ve::-tical electron
-'Ui .. SSO
71 .. 386
19~61S
-SO .. 3H
-49 .. 465
-41 .. 663
-46$113
-45 .. 736
-44 .. 730
-H .. 100
-65 .. 083
12 .. 9(8
B.153
n.586
13.901
37CO
WeKe "
-62a597
16 .. 034
9 .. 02
9.141
9 .. 15l
9. t60
3600
[,]
we :: [840] cm- 1
-62 .. 1Q2
6]~328
6" .. 360
64 .. 680
:BCO
-61~608
7C .. 963
72.5<;0
noe
-59 .. 646
-6Ja58<j
9.113
3300
)400
35(;0
16(1
62$ 169
62 .. 51l
62 .. 951
61~749
9 .. 122
29CO
30CO
-'5' .
U .. 506
12 .. 409
135314
Ilt .. 219
lS.. 126
11.790
12a 118
26CO
[2]
We calculate 'the heat of formation at 0 K as the differ'ence between IlHf (PF,g) ::: -8.5515.0 kca.J/mol
11UO
lsce
[350]
[25000]
121l:
noo
..jo
r-) below 2500 K.
(~) who observed PF- in the negative ion mass
Their reported appea!'aflC!:l potential, AP(pr-/PF ) ::: 1l.4!O.1 eV, gives EA(Pf) :; -0.41 eV assuming that the
3
we believe this value 1.S too low probably because of
dissociu:tive
cap"tuI'e pr-oceS5 is Pf 3 (g) + e- :: PF-(g) -+ 2F{g).
excess kinetic and/or exci"tation emergies amounting to roughly 1.5 !:lV.
4400
4'HiO
::r
49CC
-'SOO
saao
'5100
5200
53(lC
5400
5500
5600
5100
'58(10
5900
boec
9.:138
17 .098
77.322
11.541
17.15'5
11~ 965
69.<\'\1,,"
38.119
-71~l26
-11 .. 839
0 .. 936
0,,840
0 .. 748
0 .. 660
0 .. 515
9~
78 .. 170
69~b80
78~312
6'9 .. 863
70.042
70 .. 218
70.391
39.054
39.990
40 .. 921
'\l.8e:6
""Z.807
-17 a621
-78~ lZ1
-18 .. 6ZIil
-79 .. 629
-10 .. ]86
-8 .. 916
-1508
-5 .. ~8
-4.450
0.<1193
0 .. 415
0 .. 339
0 .. 265
0 .. 194
10.561
70~ 128
70 .. 892
71 .. 053
11.211
U .. 749
'14.693
45 .. 639
'\;6.586
<\1.535
-80 .. l21
-2~942
-80~626
-81 .. 124
-81 .. 621
-82 .. 116
-1 .. U6
0 .. 103
1 .. 639
3 .. 188
O.. 126
0 .. 060
-0 .. 004
-0 .. 066
-0 .. 121
71 .. 361
"8 .. 486
7l~520
04q~439
71 .. 671
3'ii14
51~ 351
'52.309
9 .. 298
3.S2
9$367
9.382
9 .. 398
'iL."llt
78.569
18.763
78 .. 953
9 .. ',30
19 .. 139
9 .. 't41
19 .. ~Z3
9 .. 465
9 .. S0l
19 .. 503
l'i.bSO
19 .. 854
9 .. 519
q.538
9.557
9,.517
9 .. 591
80.025
80 .. 194
80.360
60 .. 523
aO.685
9 .. -483
68 .. 709
68~ 9J Z
69~ 110
3b~255
69.304
H~18b
71 .. 620
11 .. 966
34.39'5
35-~ 324
50~
-15 .. 115
-75 .. 618
-7& .. 120
-76 .. 623
-79~l28
-82 .. 613
-83 .. 108
-B3~602
-84 .. 09'5
-84 .. 586
-11 .. 552
(!.).
function.
The value of Be is
The moment of iner'tia is
The groW1d state: clec"tronic configuration (2 TIJ /2}' ground stat splitting (A = 350 em- l ), and exc:itc state (2n) <.It
1
2::.000 cm- are estilUdted by ?Ina logy with those for the isoelectronic molecule Sf (1).
The mdioc source of error in OUl"
calculations below 500 K arises from "the \.lOcerti'linty in the ground ~tate splitting~ "'lith A :::- 0 cm- i , the value of 50g8
inc~'edses
by D.5 gibbs/mol.
-16 .. 13B
-H~
120
-13 .. 2831
~ ..
743
6.308
1 .. 819
9 .. 0\61
11 .. 051
JANAf Thermochemical Tdbles'
~,
4.
P. A. G. O'Hare and A. C. Wahl, J. Chern. Phys.
S.
K. A. G, MacNeil and J. C. J. Thynne, J. Phys. Chem. ::.:.., 2257 (1970).
StI'uct.
l.:t.. 117
2.:::.. 4563
:::t:
m
is:
n
)0
I
"""i
.sn.....
en
c:
"tI
"tI
I
m
is:
3842 (1973).
P. Hsia, J. Mol.
oo
CD
?f(g). 5-30-77; SF(g>, 5-30-76.
P. A. G. O'Hare, J. Chem. Phys.

A. L. Companion and Y.
is:
References
3.
::D
01)
A-t higher ter.-,peratures the differences in S become smaller', indicdting tha.t t:llC uncertainty in
2,
:::t:
m
:I>
The bond length and vibration<ll constunt:s at'e assumed to lie between t:hose fOl' PF dnd sr
oDt'l.lned fr~;9rc
~c calculate a e from the other consta.nts assuming, a Morse potentia]
... 9"'-3.1 X 10
g cm .
"""i
m
I
m
Hca"t Cap8ci ty d.nd I:ntToPY
the adopt.ed entropies above 1000 K is less than D.2 gibbs/mol.
<11600
4100
...~
:"
~i
-"'0 .. 171
2200
2300
24CO
2500
<
f.i.J~
-40 .. HZ
8 .. 64,0
15.5J kcal/mol
-33.912
-]5 .. 0'"
UtO
-1
.... K.
-]5 .. 035
8 .. 732
S .. 7~8
8 .. 847
8.885
8 .. 915
Electronic Levels and Quan"twn Weights

~GI"'
0..000
leoc
.\Hf298.1S = [-35.035
0 .. 01.5
O.. 1!!51
1 .. 115
1800
19(0
AHfO :; [-33.9.19 .t 16.5] kca1/mol
She.IS = [53.8 .t O.S] gibbS/RIlOl
53 .. 802
1'IO<J
::0
J
312
53 .. 802
54 .. 131
1600
:-"
F P-
Ground State Configura:eion [2n
53 .. 802
1300
l"tOO
I'H10
1"11
GFW '" liS. 97271
5.3.85"
56 .. 215
10(lC
If
(IDtAL GAS)
17.0 kca.l/mol
8.318
S.509
seo
1:
8.314
600
'00
8.0
.00
::r
'<
!II
MIt'
FP-
53.1
ZOO
zo.
4.0
~
'1:1
--
(Pf-)
ION
DO :;
(::.972).
IT!
(1971).
"""i
-0 .. 185
-0 .. 242
-0 .. 2'97
-o~ 350
-0 .. 403
June. 30, 1977
FP-
...
CD
CD
0:1
!-
o
o
"~
::r
(sr-)
SULfUR HONOFLUORIDE UNINEGATIVE ION
GfW
(IDEAL GAS)
:<
51.05895
(')
::r
SULFUR
MONOFLUORIDE
(IDEAL
GAS)
UNINEGATIVE
ION
DO : ;
FS-
(SF-)
[48.9
:!:
1:
[_,,\:'.6 13.0} kCdl/mol
0.2J gibbs/mol
XI
Electronic Levels and qu.antum Weight's
CD
:'"
fi'
~
:"
...
jo)
II)
C
t.)
FS-
2 t 13 oJ kcal/mCl
13.5J kCdl/mol
S298 15 = l52.3
GFW'51.05895
i' cm-
State
..
T,"'K
-----Ribbs'mol---~
,so
Cp"
-(G"-H".-)rr
~----"'V..ol~---_
8_H"_
"""
-2 .. 171
-Ue171
~G"
Loa: Kp
29.
1 .. 911
52~30S
S2~3Q5
O.. IHIO
-'&9 .. 20(r.
36 .. 0169
We
1.986
8 .. 339
8 .. "55
52 .. 354
S...... 7G1t
~ .. S90
52.305
52.. 623
S.3 .. 2..i4
....,
- " .. S~
3.0
C_OlS
- " 01
-"5~ 111
.n.. 061
Be
1 .. 611
-46.16t~
-49 .. 234
-50 .. Ct6Z
-51.110
'.0
58 .. 16]
53 .. 92:8
5 .... .632
-52 .. 6#4
- .... 5J.
bl e B6
UHID
8 .. 951
S5 .. .3I.1
55 .. '913
2 .. 541
J .. US
4 .. 298
5 .. U1
-41 ... 11
1 .. 6941
8 .. 190
a. 160
8 .. 9101\
19 .. 190
.46.,,611
.1.5 .. 119
&..i .. ..:i.8
&2.618
56 .. 591
0'1
-53.. 421
-5S.342
-SAt .. +l...:
-53.467
HOD
,",00
llOO
"''''00
1500
1 .. 993
9 .. 024
9 .. 051
9 .. 0160
9 .. 099
6.i e 5li
641.317
65 .. 0 .. 0
51 .. 119
6t .. 911
57 .. 151
1 .. &79
58 .. 2 ....
sa. 79J.
59.. 21'"
8 .. 113
9 .. 120
66 .. 9.l7
.7.. "'80
68 .. 003
68 .... 99
68 .. 910
59.13.
60.113
60 .. 5'9.
,,'00
1100
UDO
1900
21100
lUO
ZlOO
,"'00
2 .. 00
lSOO
.::.00
2100
2800
2900
9 .. 1,40
9 .. 160
9 .. 119
9 .. 197
9 .. 216
9 .. 235
9 .. 2S.
9 .. 274
9 .. 295
.59"SU
60.. 689
&"~l.I.Z
66.339
69.. ~0
69 .. 849
70 .. 260
1Q.,.5",
71 .. 033
9 .. 318
71.398
9J01\3
71 .. 150
12 .. 090
72 .. 42Q
:UOO
]4>00
.)SOO
3131)0
.)100
3800
1900
.. 000
9 .. 105
uCla
10 .. 04.3
lO.lll
10 .. 205
01.0.,291
10.380
4100
nOll
"''''00
4500
"'!bOG
4100
.. aDo
4900
50000
HOD
>ZOO
5"'00
5'tOO
55000
9 .. 16~
9 .. 828
9 .. 1,}!)
9 .. 967
iO.. 4j.l1
lO .. 56'
10 .. 661
10.. 159
a .. 25"
-67 .. 117
15 .. 113
- .... 270
16.093
17.. 0u.
..11.. 940
18.. 561
19.. 795
-64 .. 1t..Z
64 .. &"9
25.. 420
-1J .. 663
-n_Hi
n .. 9~
1"' .. 208
65 .. 853
.l... ~8
21.. 321
21 .. 219
29 .. 24t!
7-'\ .. 481
1-,\.. 747
15 .. 008
66 .. 089
66 .. 120
30 .. 209
31 .. 182
" .. 54'50
32 .. U~2
-16 .. 51]
-16 .. 913
15 .. ,,65
75.. 5U.
66 .. 165
66 .. 981
..U .. lU
3 ... 141
-71 .. UQ
-17.819
-u .. n9
61 .. 19.2
61 .. 399
61 .. 602
67.. 801
61.. 997
.J5 .. HJ.
-1I .. 3C.)
-fl .. 1."
-9.. 6 .. 9
-7.H8
-6 .. 218
.8 .. 1'8
ItO .. 267
It 1 ... 318
11 .. 613
36.. 150
31.. 166
38 ... 1"
39.. 224
~2...UO
~3",45J.
11.
-14 .. 621
-75 .. 10~
-15 .. 518
-16 .. 046
-19 .. U2
-79 .. 617
-80 .. 033
-ID .. 442
-80 .. &\3
-U .. 2.i6
-'1.621
10 .. 859
71 .. 831
68 .. 925
44 .. 531
-'1. . 997
10.959
11 .. 060
U .. lU
U .. 263
H ...Htt\
18 .. 0H
71 .. 261
69 .. 101
69 .. 275
69 ... ~7
.. 5.623
-8:2.3'5
~6..
724
-12.12~
47 ....35
.9.. 616
4 .... '95.
50 .. 087
-'3.0llt
-U."11
69 .. 713
5'00
571)0
....
U .. S.5
!'HOg
11 ... 663
11 .. 161
bi)QO
H .. BSt..
H.~6S
7a .. ""1.;!
18 .. 682
71 .. 890
7'.095
79 .. 2.99
19_501
19 .. 1Q1
19 .. 900
69~9~7
51 .. 229
70 .. 110
70.. 270
10 .. 428
Sl .. .leO
70.5M
-'3.na
53 .. 5~2
-114.073
-14 .. ~9
-84.69.
5 ... 113
55 .. '*)0\
- ....... 99..
-85 .. 2'.
De:, 31, 1976
-Z5 .. 111
-24.4U5
-22 .. '69
-.lA"GIS
-19.... 92
-17 .. 8&A
-16 .. 2.5&
-U,,62.4
-u.n.
:0
Wi"thin ,ach even- and

Our
S ~ Y-) of .. 8 9113.5 kca.lhnol.
Correcting AHf3 'to a temperature of 298.15 K, we obtain the value of -41.:.5 kcallrno1.
Several pieces ot infcrmation are ava~lable which tend to provide su.pport for our estlma'tecl LA. value.
forma't..L:m of Sf
invalv~s the addition of an electron 'to an antibonding orbital of Sf (3.,) \oIhich is lOCd'ted primarily on the sulfur atom.
r'~::lsonable,
therefor'S, to aSSUIn~ that E.A.(SfJ:'::,E.A.(S) :: 2.0772:!:O.005 eV (~).
lead~ to E.A.
1"t is
O'HiJ:r'e (~) has poin"ted out "that toopmans'
.. OJS
2 .. 174
1 .. 991
JANAf data
1 .. 501
A~.:t5'
1 .. 217
1 .. 08b
O.. 9t..0
0 .. 8"'1
0 .. 1;:'1
G,.bUJ
-0 .. lQ5
-0.181
-0.25.
0 .. 055
-O.OU
-O.32S
-0 .. 39)
-0.~58
1.7 eV (~).
Thynne
Application of this theo","'nl to sr- which has the required closed-sheLl struct\.:rto
Other' estima.tes of LA. based on MO c.3.lculations have included (all in eV) 2.6 (~), 2.5!O.:- (..l,
(1) suggest that Sf
should be reasonably stabl'::) at: r:1oc]erate temperatures, with dissociative ioniZation becomi.ng
'thermodYllull'icdlly favordble above 2000 K.
(2,
..l
WJlO
ha.vE:' identified
source was reported

Hea.t Cdpadty and
as around
sr-
These predictions are supportea qu.alitd'tively by the observations of H<.1rland and
in th~ negativE' ion
lThJ.SS
speetr of Sf , SF , and SfSCl.

4
6
(~) on
or
(,,\.!x e ~ 5.06 cm-':' for sr-.
The
The moment of inertia is 6. ]356
of a
g cm 2
)!
In dddi tion, Me
is obtained from the other constuots, assuming a 110rse pot<::!ntial
states ~nd level& .:Ire esti.mated by ,malog], with those for CiF (~l)'
The
298
(!2).
The effect of rhe triple't level at
en CUI" en't't'opies is insi.gnificant below 3000 X, but this level does contT'ib\lt~ 0.1:' gibbs/mol to S dt 4500 K.
20000
assign an uncertainty of :to.? gibbs/mol to the value. of 5
We
based on conservative estirnares of the unceJ"fainties in the
vi1:11;-ational and rotational data.

References
1.
JANAF Thermo:.hemical Tabl~5:
Sf{g>, 6-30-76; sr" (g), SfJ-Cg), 5f"l-(g), and Sf -(gJ, 12-31-76; r-(g), 12-31-71; SCg),
5
6-30-71; SfS (g), 6-30-77.
2.
P. A. G. O'Hare, J. Che-ro. PhY5.
~,
3842 (1973).
li,
S.
A, 1.. Companion, Theoret. Chij,!, Acta (BerL)
6.
P. A. G. O'Hare dnd A.
7.
P. Harland dnd J. C. ,J. Thynne, J.
B.
P. W. Harland and J. C. J. Thynne, J. Phys. Cher:l
9.
P. A. G. O'Hare and A. C. Wahl, J. Chem. Phys. i., 21.169 (l970)'
-0 .. 86J
tha.t for Sf (!.).
1.~957 A
-Q .. 6'\>3
-o .. eu
when
or-
3.
-O.70L
sr-
show that: the O-F bond length in OF incr~ases by 0,159

upon forming the negative iOIl~
We apply
c
(1), and we obta.in re(Sr-) ::: 1.76 A. The value of Be is calculdted from our est.1ma.t~ ~
2
of reo
We use Badget"'s rule q. .Q) to estimate a vaJ..u", for w(~.
We, .. rite the equution in 'tt">.e form w
:: 3.159 x
)'~,
e
set C ij equal to o.se.n based on molecular d~t<l for Ctf (!..;,).
Ba.rrc\o1 and Caunt (!3) have shown that the product
is reason<lbly constan,'!: fo~ i'J series of similar D101eclJles.
Using Xe).Jl/2 '" O.027Y from Ctr (l!>, we. calc\.llate
O.OOe06t!
and
this difference to rc(Sn
-0 .. 5Z2
-0.513
-O.7S1
,.
-t
::nn~
evidenced by a reduction ( ..... 32 kcallmol J in the S-f bond strength for'

calcul-ations
J. L. franklin dod P. W. Harland, Ann. Rev.

T.
i(ooprrK':l 1"l5 ,
10. R. M.
Physica Wtr-.)
Badger-, J. Chern.
,.::c:en
(")
The temperuture of tIle ion
325 K (~).
The additional ancibonding electron in SF- should weaken 'the bonding in the ion rela,,:ive to the parent molecul':!, as
l~flU
1..b5!)
:0
(~).
and <3. 2
3 .. 572
j. .. 29~
-1.1'\8
0 ... 519
2 .. 31.5
4.063
5 .. 8U
16 .. Ul
U.,Z]'4
20 .. 018
Zl .. a&2
23 .. 70.&.
(sr-
h .... ve a closed-shoell electronic configuration.
-2 .. 866
1 .. 513
9 .. 30\]
11 .. U6
12 .. 895
1+ .. 633
value corresponds to a fluoride-ion affinity I.A.{S) and bend dissociation energy
4 .. 555
0.;.1.4
O.. 4JlS
0 .. 319
0 .. 2Zl
0.1.39
-It.51'8
6Hf
4 .. 91t.
2 .. 799
.te'H7
2.).9
b5 .. ,uO
65..
65 .. 612
68,. 377
68 .. 5Et3
61 .. 1"'''
<J
theorem (~) gives reliable estimates of ele.ctron affinities and ionization potentials provided that 'the parent molecule or lon
20.726
-27.,$,.
.. 91t..!
6 .. 391
5 .. &56
5 .. )7a
-69.H8
-70 .. 21&1
-10 .. 7,).3
-69 .. 2SS
-7.3 ..
71~.)9.z
7 .. 615
6 .. 993
4 .. 198
l .. an
Z4 .. 411t
"
8 .. tS6
-40 .. 341
-38 .. 915
-37.58.8
-36 .. 119
-.3.... 750
6 ..... 511
17.. 168
We estimate r:.A, based on
These du'ta follow a regular pattern among the
-0\6.787
-45 .. 55]
- " .. ~90
-42.998
-H .. 6081
-1.Z .. a,93
16.. 113
considration of 'trends in the electl'O'1 affini1:ies for other s-r species (1).
-66 .. 300
-66,.192
-67 .. 215
6.~305
15 .. 16J
76 .. 006
76 .. 2,,5
n, .. ""!!l
The adopted value of ~HfO " -43.2t13.U kcal/mol is calculated as 'the difference between the lll-lf(i{Sf,g) :: 2.9t.!:1.5 kcal/mol
(1) an-d an estimate of tnt: electron affinity (LA.) for SF of :l.OiO.S eV (45.121 kcal/mol).
11 .. 50'
12 .. 1&22
1.3 .. Ul
'1 I'll
60 .. " 7
61 .. .314
3-"'"
Heat of formation
10.. 598
-.lO .. 3"'9
-28 .. 841
U .. J.50
73.M1
a:< 1
re :: [1.76]
odd-electron series, the E.A. va. lues become progressively ]drge:o dS thrp, nU!fu':ler of fJuorine a1:oms in the ion is increased.
-.H .. S.u
7) .. 0",9
:: [5.05] cm- l
[0.001'6] cm- 1
even- and odd-electron molecules, with the odd-electron molecules having, ;s expec'ted, the higher' E:.A. '5.
-33 .. 300
9~"69
".
9 .. )6L
-72 .. 20 ..
9 .. 508
9 .. 551
9 .. " 8
9 .. 649
WeXe
i.O .. ,Z.l
-n.,224
.$'(00
[527] cm- 1
[0,45620] cm- l
u .. oas
-11 .. 114
.HOD
[5l
-S1.397
-50&298
-0\9 .. 162
-47 .. 99]
2.1. ... 59
1~ .. 739
(20000J
-52 .. 456
61 .. 15b
62 .. 114
62 ... 59
62 .. 193
63 .. U5
6')"426
63 .. 728
6 ..... 021
[lJ
[A 3 n )
-63 .. '49
-64 .. 331
- ..... 121
-65.318
-.'h8l0
22 .. 59"
23 .. 533
9 .. ]10
9.,,00
9 .. 433
"GUO
-62 .. 390
-6tZ.87<i1t
-63.361.
[0]
21 .. 680
22.629
(Xl),;"]
l.
C. Wahl, ,1.
Phys.
~,
Phys. Chern.
485 (}97t.).
1,01.1 (1934).
~,
268 (1972).
Chern. Phys. ~3.... 2834 (1970).

Phys. Chern.
21., 40.31 (1%9).

2l, 3517 (1971).
129 (193ll).
11. B.
Rosen, ed., nSpl':!ctroscopic Datd Reldtive to Dia.tomic Molecules," Pcrgamon Prcss, New Yot"k, 1970.
12. R.
r.
Barr-ow iirld A. D. Caunt, hoc. Roy. Soc.
(London) 219A, 120 (1953).
13. G. He!'zberg, "Spectra. of Diatomic Molecules." 2nd. ed., D. Van NOStrand Co., Inc., New York; 1963.
FS-
(IDEAL GAS)
SILICON MONOFLUORIDE (SiF)
MONOFLUORIDE
SILICON
( IDE A L
GAS )
( S IF)
SI
GFW=~7,08lJ~
DO ::
130 t
GFW :: 1.17.0844
FSI
ARfa ;; -5.2 t. 3 kcal/mol
4 l<:cal/mol
.
= 53.937 :!: 0,014 gibbs!mol
298 15
Sy=etry Nurilicr ;;; 1
5
lIHfisB.15 :: -4,8 t
3 kcal/mol
Electronic Levels and Molecular Constan'(s
wi/mol
~---gibb5/mol---_
T,"K
..
I NFl NITE
60 .. 769
54.643
53.931
'00
.00
500
7 .. 809
8.09&
8.326
53.985
56.272
58 .. 1M
600
7.0
8 .. 492
8.611
8 .. 699
8.765
8 .. 811
59.638
60 .. 956
62.112
1000
:r
1"11
-5.167
-5 .. 322
-5 .. 489
-50 .. 666
-19.804
-22.131
-Zlt1l631
-21 .. 018
7 .. 2l't
-S .. aH
-29 .. .381
-4~802
0 .. 810
1.632
55.516
SI!h201
5b .. 870
51 .. 510
2.473
3 .. 3.28
4 .. l94
5 .. 061
5 .. 9~7
sa.l.20
6.831
lellS
8 .. 609
9.502
.lO .. 398
-b.050
-31 .. 125
-{h1.S6
-6 .. ~7Z
-6 .. 697
-b .. 931
-)4 .. 050
-36 .. 158
-38 .. M8
-40.,921
1600
i.700
1800
1900
2000
8.988
9.005
9 .. 021
9.036
9.050
68 .. 25 ..
68 .. 800
61l1.31'S69.803
70 .. 261
61 .. 19r.
61 .. 626
62 .. 03'9
62.r.35
62.815
11.296
1Z.196
13 .. 097
14 .. 000
H.901't
-7 .. 116
-J.9.423
-19 .. 633
-43 .. lS0
-J.9~842
-20 .. 051
-'U ...U9
-4911832
2100,
l200
2300
2400
2500
9.063
9 .. 076
70.7M
7l1lt31
11.534
71 .. 921
72 .. Z93
610180
63.532
63 .. 871
6to-.199
64 .. 515
15 .. 810
.1.6 .. 111
17.625
18 .. 5)4
19 .. ",,45
-ZO .lbl
-20 .. 470
-20 .. b80
-20 .. 889
-21 .. 099
-5.1. ...H7
-52.792
-54.256
-$5 .. 710
-57.1.58
2600
2100
2800
12&651
72 .. 995
13 .. 648
73..959
M .. 8lJ.
65 .. l1,8
65 .. l;-05
65 .. 684
65 .. 954
lO .. 356
210.269
22 .1.93
23.096
24.014
-2J.1I~9
3000
9 .1.22
9 .. 133
9 .. 143
9 .. 154
9 .. 165
3100
3200
HOO
3400
3500
9 .. 17S
9 .. 186
9.191
9.209
9.220
74 .. 260
74 .. 551
74 .. 83"
7'5 .. 109
15 .. 376
66 .. 217
66."73
66.72.2
66 .. 965
67 .. 20Z
24.931
25.849
26.168
27 .. 688
28.6010
9~088
9.099
9 .. 1U
4~00
4500
\700
4800
4900
5200
!i300
5'5000
s.oo
-U6 .. 0~O
-116 .. 150
-Ub .. l6J.
-116 .. 370
9 .. 183
9.402
9 ... 422
9s443
9 .. 1t65
77.915
10.111
78.315
18.510
78 .. 701
69 .. 473
69 .. 655
6'9.833
70.008
Je .. 835
39.771,
-U6 ..... 78
-116 ... 586
7o.lso
40 .. 715
4.1..659
42 .. 601t
9 .. oftS7
9.5H
9.5369.S61
9.587
18.889
70.349
itJ.552
41t.501
45 .. 1t51t
46 .. 409
5600
5100
9(16n
9 .. 643
5800
5900
.000
9.103
9.131t
9~673
70.51S
19 .. 782
79 .. 952
80 .. &.20
71.152
71 .. 305
80.28'5
71 .. 603
71.7,0
80 .. 449
Dec.
n .. n5
'H .. 366
48 .. 326
"'9 .. 289
50.255
5l .. 224
52.195
31, 1960, Sept. JO,

Dec. 31, 1969; OQc.
29805.06
1.6011
0,5786
0.00507
B 2r:+
31.>561. 5
1.5714
0.62707
0.001.062
C 2t,
39li3S.4
!i7l4
0.60338
0.00539
863.16
5.730
1011.2
829.1.11
:z
7.01
Ln
4196li.9
0.6376
0.0039
1031. 9
1<.45
D'
Lf!
1<.6606.7
0.6329
0.0044
1032.9
5.28
D 2r""
47418.6
0.625
0.005
1003.2
5.64
1. S4
c:...
:I>
4.825
:I>
'TI
-I
Heat of formation
S .. 962
Ehlert and Margrave q) have studied mass-spectrometrically the :::-eaction SUg) + SiF (g)
2 Sing) by monitoring th~
2
in1:ensities of the 5i+-, Sir," and SiFt ions in an equilibrium system containing Caf and 5i.
The ionization cross-sections
2
are assumed to cancel so that equilibroiurn constants can be obtained directly from the ion int:ensities.
Lleven data points were
5 .. 898
5 .. 826
5 .. 686
5 .. 560
5 .. 41t5
~ .. l4J.
5 .. 244
5.155
-jo
T'epo::"'ted in the 1395 to 15'13 K range.
We have analysed their data using present JANA:F functions
(~)
and obtain &Hl'298 ':: 23. 513
kcal/mol by the third law technique with a drift of -O.8!:1l gibbs/mol; the second laW v6lue is 23.9t7 kca1/mol.
r~s
farber () also
determined equilibrium constants mass-spectrornetrically for the Si(g} + Sif (g) ::: 2 SiF(g) reaction; ten data points over a
2
Our analysis yields ,j third law IlHT'298 :: 21.0810.59 kcal/rr,ol with ~ drift: of -1.9d.S
1590 to 1782 K range wer obtained.

calculat~
DO ::
The two groups of data arc in good agreement.
We adopt ull
aVeI'dgt'
val~
lIHf 29ij {5if,g) " -4.B:t3 kedl/mol.
l30.t1l kcallmol is calculated from the resulting lIHtO and auxiliaI"'Y d.:!.'ta (~).
12S.tlO kcal/mol from Bi::-ge-Sponer ext:rapolations of several states.
Gaydon
(~)
tt .. 5.H
4 .. 489
4 .. " 6
-6".027
-62 .. 760
-61 .. 489
-60.211
-508 .. 939
3.413
3 .. 266
3 .. 125
2 .. 991
2 .. 862
l .. 740
-1l6 .. 693
-116 .. 198
-1.16 .. 903
-51 .. 663
-56.383
-55 .. 101
-5.J..U5
-52 .. !'BZ
-.1.17 .. 006
-1l7.. 109
-H7.20B
-11l.30S
-117.406
-5.1. .. 242
-49.950
-48 .. 6"7
-It 7 .. 366
-46.010
2 .. 196
2 .. 099
2 .. 00b
-117.502
-H7.S9?
-117.690
-11111 781
-117 .. 871
-It4 .. 769
-43.1\067
-4..:. .. 167
1 .. 741
1 .. 667
1 .. 589
1.514
1 .. 441
2 .. 622:
2 .. 509
::x:
m
s:::
o
n
::x:
m
s:::
:II
o
:I>
r
Johns and Barrow (.~) recommended
;;!
pT'eferred l15~12 kC.!lllmol from a Birge-Sponer
CD
4~68Z
4 .. 269
4 .. 080
3 .. 900
3 .. 730
.3 .. 561
-39 .. S64
1<.735
10.167
6 .. 0:)3
-70.318
-69.066
-67 .. 609
-66.551
-65.289
-ItO.869
~~~
4.735
C'
4 .. 630
tt .. 580
-H5~qZ9
70 .. 678
70.8)9
70.996
718.5
-65 .. 613
-67.064
-68,,'U2
-69.833
-71.208
34.165
35.096
36 .. 028
36 .. 962
11 .. 897
79 .. 073
857.20
0.00941
-22 .. 359
-22 .. 570
-U: .. 780
-22 .. 990
-23 .. 201
68 .. 506
68.709
68.906
69 .. 098
69 .. 287
79 .. 254
79 .. 433
79.609
0.00494
-21 .. 9]9
-22 .. 149
Uh8ltl
71 .. 065
71 .. 284
77 .. 499
71 .. 709
957.20
4e
-1
~~
0.00494
58138
extrapolation of the ground .state.
-lJ,5~8n
-1
!e~
D.57B39
.... 925
..... 859
4.196
4 .. 137
9 .. 315
9 .. ,nl
9G343
9 .. 365
'~30Q
9~285
-1
1.6049
-58.59b
-60 .. 026
-61."8
-62 .. 862
-64.272
-1l!5.372
-115 .. 483
-H5.594
- H5~ 706
cm-
0.58138
1.6008
gibb:j/mol; the second law value is 24.18:>-2.5 kcal!mol.
-21 .. 519
-21 .. 729
~?
161.93
and
29 .. 532
30 .. 456
31 .. 3Bl
32.308
JJ.236
4LOO
01,200
4600
67 .. ltn
-<\6 .. 834
1.600B
5 .. 073
61.657
67 .. 817
68.092
68 .. 302
9.232
9.245
9 g 258
9 .. 271
uoo
73~327
~5.316
6 .. 941
6 .. 130
6 .. 561
6 .. 421
Eel
22858.84
2ll3!2
A 2r'+
7 .. 584-
b .. 103
6 .. 201
6 .. 112
xzrr;!2
16 .. 037
10 .. 147
9.029
I!.i
4 .. 997
75 .. 636
75.889
76 .. 136
76 .. 376
16.611
3600
HOD
1800
1900
01,000
:-
9 .. 008
8 .. 126
O~O14
6.0 .. 269
60 .. 143
:""
.......
-1Z.365
-1"'.812
-11.351
53.937
5"4.241
54 .. 841
58.700
59 .. 250
59., 77Z
5100
<
0
-4.898
-5 .. 024
-4.800
64 .. 910
6S .. b6Z
66 .. 395
61 .. 057
61 .. 6075
:xl
III
64 .. 067
INFINITE
-5 .. 237
-4,.9L2
-~ .. 771
0.000
.... Kp
-511Z3'1
-1.338
-9 .. B3S
-lZ.llS
-1.525
-0 .. 75S
-1
State
liGI"
8 .. 893
8 .. 922
8 .. 946
S .. 968
5000
63 .. 141
-2.261
';1fF
8 .. 851J
?
1"11
0 .. 000
7.830
1 .. 616
HO-Ho_
1100
1200
1100
1,.00
1'500
"00
:r
'<
!I'
-(c;<'-WmI)ff
0 .. 000
45.521
50 .. 870
53.937
.00
.0.
"1:1
S'
1~S03
0
lOO
200
!-
Cp"
r
m
He-a'!: Capa.ci ty and Entropy
The molecular constants and clectl"'onic levels are those given by Suchard
used since they do not o;ignificantly affect the calculations.
(~).
spli'tting of this state 11$ expressed by the spin coupling constant (A::161.93 em-I),
results at lower temperatures.
An error of !O.04 gibbs/mel has been assigned to 5
sn....
CD
fivE< higher levels are given but are not
The ground state is treated as two
29B
rlistint~t
levels due to the
This approxi~ation gives slightly biased

to allow for this.
CD
I\)
en
c
Refe~nces
1.
T.
C. Ehler't and ,I.
L. Hargrave, J.
2.
3.
J. W. C. Johns dnd R.
4.
A. G. Gaydon,
5.
S.
N.
f.
Chern.
Phys.
~,
1056(l%4}.
Si<g), 3-31-67; Sif (g), 6-31-76; f(gJ, 9-30-65.

2
Phys. Soc. (London) 2.!" Il76(l9SB).
"V
"V
Barrow, Proc.
nOissocia'tion Snergies and Spectra of Diatomic Molecules", 3::"'d ed, Chapman <lnd Hall Ltd., London, 196B.
m
s:::
m
S1.lchard, The Aerospace Corporation, Air Force Space and Missile Systems Organization Contract r04701-73-C-0074,
March 29, 1974.

6.
M.
Farber, private communication, Space Sciences, Inc., October IB, 1976.
:z
2 .. 400
2 .. 296
-I
1 .. 911
1 .. 831
Dec. 31, 1963;

1976
FS
!AI
...
CD
10
....
CID
N
eo
'1CI
::J'
'<
!h
::J'
III
;:I
:u
CD
fLUORINE, DIATOM!C (F 2)
FLUOR IN,
(REFERENCE
DIATOMIC
STATE -
( F2 )
IDEAL
GFW=31.996806
<
T. K
..
0
100
'00
Cp-
S"
0 .. 000
o~ooo
6 .. 958
1 .. 095
~a.695
-(G~-H"_)!f
INFHH TE
54.839
490114
....
.....
7 .. 481
48 .. 443
46 .. 4~3
300
_00
500
7 .. 4s<J
7 .. 983
48.489
't8 .. 443
'50 .. 100
4S .. 142
8 .. 183
52.4'93
4q~318
bOO
8 .. 399
54.005
5'5 .. 312
P
!'J
....
CD
CO
II.)
.""'....
----Jdblbslmol---~
45 .. 542
900
lOOO
8 .. 7511
'56.462
51.ItS9
B.a2q
58.41'5
49.977
50.648
51 .. 304t
51.(1)5
52.538
L1 00
B .. S87
roo
aDo
8 .. 554
8 .. 610
l200
a.'BS
8~'Hb
59.260
60.035
60.752
5).111
5~ .. 656
5'\ .. [75
l400
1500
9.012
61 .. 1018
54.669
q~045
62.041
55 .. [40
1600
1100
1800
1900
2000
'9.074
9 .. 101
5~ .. OlO
9~126
62.6.7.6
63 .. 117
63 .. 6'98
9.150
9 .. 172
64.192
64.b62
56.432
56 .. 817
51.201
2100
2200
2300
2400
2500
'9.193
9 .. 214
9.234
65.110
65.538
65 .. 948
51 .. 573
57.926
58 .. 266
9~253
<).212
66. .. 3'11
66. .. 719
~600
9 .. 2'10
9.306
9 .. 32b
9 .. 343
61 .. 083
61 .. 434
61 .. 773
Mi .. IOl
9 .. )61
be~418
9.318
61l.72'5
noo
2:700
Z800
2:900
3000
3100
3200
3300
3400
3500
3bOO
HOO
l800
3QOO
55.589
O~OQO
a~aoo
0 .. 000
0 .. 014
0 .. 783
1 .. 587
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
2elt17
3 .. 265
4 .. lZl
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
4.'9<;8
0 .. 000
5 .. 678
0 .. 000
0 .. 000
0 .. 000
6.764
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
7 .. 655
8 .. 550
'9."50
10 .. 353
11.25<;1
12 .. 167
13.079
13 .. 992
29 .. 825
30 .. 772
31~ 720
'32 0610
0 .. 000
0 .. 000
0 .. 000
33 .. 6Zl
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O.. UGO
OsOOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
l4 .. 515
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
62.936b3d39
63 .. 339
63 .. 534
63 .. 126
.ft000
9 .. 52'"
4100
4200
4300
4400
\500
9&5,,"0
9 .. 556
9 .. 603
7l&369
11.599
71 .. 82",
72 .. 044
12 .. 260
4600
4;700
4800
4900
5000
9 .. 619
n .... 11
9 6'50
9 681
13 .. 276
5100
5200
5300
5400
5500
9 .. 696
9 .. 111
9 .. 721
9 .. 142
9~ 758
13.461
n0656
73.841
M .. SOZ
640970
H~OZ]
6'5 .. 299
650459
4 .... 193
"5 .. 164
..6 .. 136
4ii'.109
48.084
5600
5100
S800
5'900
6000
9 .. 113
9~ 188
9 .. 80]
9 .. 819
9 .. 834
"~ .. :n8
65 .. 611
65 .. 77Z
65 .. 925
60 .. 015
66 .. 1Z4
49.. 061
50.03'9
51 .. 018
51 .. 999
52 .. 982
H .. 5'H
74~ 121140S8'9
1h054
63 .. 913
6-\ .. 098
64~2:1'9
64 .... 56
64 .. 631
6S~136
O~OOO
35 .. 530
1.&..4SIb
'31 .. 4"
38 .. 404
39 .. 365
40~.327
4t .. Zt;t2
"Z ... Z51
43.225
Dec. 31, 1960; July 31, 1972 (NBS);
O~OOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
(Je(JOO
& .. 000
O.. (J(J{)
OeOaO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
OeOUO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
C.OOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
JIJflC
C.~)
q) and 1975 atomic weights (:!).
1973 hmdamental const:ants
DO
is now available (.?).
Re f
er~,-~~_~
(1)
by critical analysis ()f date! existing in 1972.
O~OOO
Using molecular
from the preliminary report of Di Lonardo dnd Douglas (2), we recalculate the tdble in terms of
A t.lore corn.pletc analySiS-Of vibratiorlal-rot.!ltional constants and
Our values of S'298 and its ullct:!('taint:y are 'the same as 'those selected by CODATA (~).
Bur. 5t:d.~ Rept. 10904, 239. July, 1972.
0 .. 000
0 .. 000
0 .. 000
0 .. 000
00000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
61 ~8.ft9
The Nationdl BLlre<llu of Standdrds prepsred this t:.-.toJe

ccnst<1nts se1ectd by NBS
CODATA TilSk Group en rundamental Constants. CODATA Bullet:in ~, December, 1973.
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 00.0
62 .. 076
620298
62.50150
62 .. 128
Zero by definiLion.
J.
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
27 .. 936
Heat _(:l!_Xcrmation
0 .. 000
0 .. 000
00000
0.,000
0 .. 000
2'!ic 115
26 .. 054
(] ::: 2
re ::: Lila A
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
60~358
28 .. 880
1
X
:: 11.95 cme e
-1
:: O. 0131 em
c
Cl.
S. Ab!'aJnowin: et: aI., U. S. Nilt!.
60 .&23
26 .. 9910
til
G. Di Lonardo and 1<.. L
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
60.0S6
l
We ::: 917.85 cm0.8892 cm- 1
Be
2.
0.000
o~ 000
0.000
0 .. 000
0.000
O~OOO
:;; 0 kca1/mo1
1.
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
70 .. 133
10 .. .391
10 .. 6%
70s8';]
Hal33
14~Z02
0.000
0 .. 000
0 .. 000
14.9M
o xed) Imol
0 ... 000
20 .. IoU
21.379
22a.3LO
23c243
24.119
9 .. 460
O~OOO
0.14 kcal/mo1 (~)
G.. OOO
59 .. 219
59&517
59 .. 800:;
60 .. 881
61 .. 132
61.371
bl .. 616
9 .. 665
0 .. 000
0 .. 000
0.000
69 .. 867
0 .. 000
0 .. 000
!:
O~QOO
l"1.~20
9.4-44-
na67S
12: .. 881
73 ... 060
0 .. 000
0 .. 000
0,,000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
58.594
69~023
9 .. 634-
o~ooo
36.94
Leg K.
0 .. 000
O~ 000
0 .. 000
58a911
69 .. l12
69 .. 594
9~587
AGI"
-ZcL09
-lc-tti'a
-0 .. 714
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O~ 000
9.3'14
9 .. 572
DO ::
0 .. 000
0 .. 000
0 .. 000
9.411
9.476
&Hr
F2
5'296.15 :: 48.4:.{3 1: 0.010 gi~b~JIllOl

Ground State Configuration r
15 .. 821
16.147
11 .. 670
18 .. '59'"
'9 .. 421
q .. ~C}2
9 5 508
H"-Ho_
GFW :;; 37.995806
o to 5000 I< Idedl Gas
F2
GAS)
:-"
ii
(REFERENCE: STATE - IDEAL GAS)
DouglaB. J. Chern.
Phys. ~. 5185 (1972).
IUPAC Commission on A tomic Weights, Pure Appl. Chero. ~, 75 (197 6) .

t..
. A. Colbourn, Ji. Dagenais, A. E. Douglas, and J. W. Ra.ymonda., Can. J. ?hys.~,
5.
ICSU-CODATA 7ask Group, J. Chell:. Thermodyndmics ~, 603 (1976).
lJt:J (l976).
::r:
~
en
m
m
.....
~
3D, 1977
F2
HYDROGl:N rLUORIDE DIMER (H F )

Z 2
HVDROGEN
(IDEAL
..
T. K
FLUORIDE
GAS)
GFW=40,012606
~--pI>OaI""'---(G"-Ii".,.j/T
S'
Cp'
o... oeo
0.000
46 .. 924
!:3 .. 0:n
'0.
. .8
8 .. 281
9 .. 507
10 .. 125
10 .. 748
''1.127
1l .. 3n
12 .. 7'95
60 .. 318
63 .. 111
'0.
10.
.0.
.0.
1000
51 .. 060
-2 .. 683
-1 .. 882
-0..993
INFINITE
65.14"
51 .. 002
51' .. 060
Q~OOO
57 .. 060
57 .. 496
0 .. 020
1 .. 153
2 .. 388
58 .. 355
59 .. 355
60 .. 3'92
6l .. U2
3 .. 105
'5 .. 086
6 .. 520
62 .. 426
8~oao
72 .. 917
63 .. 396
9 ... 521
15 .. 1'63
74 .. 402
64 .. 329
16 .. 0'9
16.196
16 .. 67]
75~n8
65 .. 227
11 .. 080
lZ .. 613
11 .. 088
18.314
16 .. '26
19 .. 4013
66 .. 0,0
66 .. 920
67 .. 718
U .. S12
1" .. 090
65 .. 530
61 .. 658
69 .. 512
71 .. 315
1100
1200
Hon
aco
W-W..
F2H2
-,;1It'
-135 .. 420
-136 ... 031
-136 ..4"
-136.870
14 .. 291
-130 .. 093
'4 .. 112
-1.21 .. 780
-125.. 391
" .. SU
ked/mol
[31100J(1)
(1200)(2)
[720](1)
'54.. a06
-1.22 .. 9'54
-120 .. 484
-111 .. 993;
-1.15.. "1'
-112 .. '11
" .. 115
-138 .. 223
-U8 .. 2Sl
-1.38 .. 213
-Uo.."8
21 ... 9"
l'.6n
17.'118
equilibriUl1l data.
16 .. 051
14>.619
30 and 100 torr.
-101 .. 922
-105.. 392
-102 .. 863
-100 .. 334
,..z:
,..
c...
[350](1)
-l!1.618
-Ul .. I!IIH
~1:n .. 991
-138 .. 093
-138 .. 170
-138 .. 266
o. a
-1
-B6 .. 811
-na .. Zlf~
o. a kcal/mol
II>OOO)(l)
-137 .. 20)'
17.. 6]1
j:
l!.Hf298.1S :: -136.87 :1
LocKp
tNFUUn:
2'93 .. 391
144,,549
95.')90
15$951
~O.012606
F
-13S.1<
&GI"
-135 .. 420
-134 .. 21\'
-132 .. 282
-130 .. 135
-In .. 415
GFW '"
lIHfO ::
Bond Distance:
14 .. 579
15.012
15 .. 404
1300
(H 2 F 2 )
DIHER
(IDEAL GAS)
Point Group C
s
SiS8.1S '" 57.06 t 2 gibbs/mol
Ground S't4te Qua.ntum Weight::> 1
Bond Angle:
U .. 616
32 .. 234
28 ... 0"4
Zit .. 619
H . r " 1. 87
F-H .. r :; 180 0
F-H '" 0.92 A
H F-H :: 108 0
Product of the Moments of Imer'tia:
IAIBIC '; 19.855 x 10-
117
g3 cmS
'TI
-I
Hedt of fOrtlldt:ion
The enthalpy of 2 HF(g) .... HZFZ(g) was 'taken as the mean of the 'third law values which were obtained ft'ollil the following
Bt'iegleb and Strohmeier {]} measured the vapor density of associated HF(g) between 26 and S6C and between
Fr-Anck ilnd Heyer (1.)
me~sured
'the. heat capacity between -20 and 100C and
be~een
100 a.nd 700 torr.
Their-
second law values differed by 1. 2 kcal/mol; and using the molecular constants discussed be:lo'ol gay'!! resp'!!ctively mean third law
1600
HOO
1800
1900
2000
11 .. 724
83 .. 511
68 .. 418
69 .. 23Q
69 .. 946
70 .. 638
17 .. 880
84 .. 484
H .. 301
17.U5
17 .. 36'"
11 ~ 553
10.573
81 .. 619
82 .. 611
19 .. )]6
.u~062
22 .. 808
24 .. 572
26 .352
-138 .. 244
-138 .. 211
-138 .. 116
-1.31 .. 131
-138.083
-91 .. 806
-95 .. 279
-92 .. 155
-90~232
-81 .. 7ll
l) .. UO
12 ... 249
11.262
10 .. n9
9.585
values which differed by 0.31.1 kcal/mol, a 0.14 kcallmol temperature. trend for Briegleb and StrOhmeier, and a 0 02 kcs.lIrno1
temperatUl'<.!! trend for Franck and Heyer.
The t1Hf
29S of H2 F j (g) wa.s cs.lculated using auxiliary JANAF data
(~).
021
85 .. 160
71 .. 956
28 .. 141
11 .. 141-9
'6~2Ql
72 .. '585
Z9D956
18 .. 265
18 .. 311
1Il .. 010
1l1' .. 1'JO
7:1 .. 194
31 .. 171
Ul .. 468
S6 .. 54Z
}8 ..
:n.. 60'
13 .. 786
14 .. 362
35.. 451
-1.31 .. 029
-137 .. 972
-111 .. 913
-1l7 .. 551
-131 .. 788
-85 .. 195
-aZ .. 681
-80 .. 110
-77 .. 660
-75 .. l53
1 .. 166
8 .. 214
7.618
7 .. 012
6 .. 510
The :structure of the semi-rigid hydrogen bonded dimer is taken from Dyke et 01.1. {~).
Using bond dista.nces and s.ngles
40
38
, IS;:; 1.2787 >:. 10and Ie '" 1.2907 x 10- 38 g cm 2 Dyke et al. (::)
given by these authors we obtain IA:: 1.2030 X 10-
obsel'ved a doubling of thl!: rotationa.l energy levels of the dimer and d'ttributed this to a tunneling motion involving breaking
of the hydrogen bond, interchange of the two Hf unit:s, .and formation of a new hydrogen bond.
260'0
18 .. 556
'9.. 268
2700
2800
18.6.36
18 .. 110
18 .. 178
U.S41
89~970
noo
3000
::r
-c:
!II
n
::r
:"
rate.
78 .. 4,6
n .. Ul
'So. 461
52 .. )6454 .. 210
-137 .. 295
-117 .. 23'i1
-Ul .. 184
3600
3100
19 .. 126
19 .. 162
95 .. 407
19 .. 801
56.181
95 .. 911
80 ...130
80 .. 650
81 .. 061
Bl .. 464
58 .. 09'5
-137 .. 13\
-131 .. 086
-137 .. 040
-136 .. '''7
-136 .. 951
-41.. 124
-45.. 242
-42 .. 760
-1)6 .. 920
-13.... 87
-35.. 322
311100
19 .. 19'
3900
4000
19 .. 221
19 .. 251
4100
19 .. 284
.1.9.310
4200
4300
440(1
4500
....
4600
4700
1'~334
19.351
1' .. 318
<
5 .. 210
4 .. 9HI
4 .. 564
-62 .. 65'06
93 .. 748
94 .. 316
94 .. 868
1... 510
f!....
configurations for the dimer separated by a low energy barrier so that quantum m.echanical tunneling occurs at " significant
-111 .. 412
-137 .. 353
1'.. 482
19 .. 496
It
5 .. 678
4t8~5M
5300
5400
5500
.It
6 .. 107
-\6 .. 671
5100
5200
:'"
-137 .. 599
-137 .. 536
-1l7 .. "*]"t
-12~b+8
77 .. 508
17 .. 988
CD
::I
42 .. 903
" .. 7M
4900
5600
5700
,.,00
SliGO
6000
96 .. 443
96 .. '42
97 .. 429
'97 .. 905
i I .. )70
118.824
'9 ..
99 .. 70+
,u,
UIQ .. UO
100 .. 548
1('10 .. 957
UU... 358
101.151
18 .. 915
65 .. 186
67.. 115
6'9 .. 6ft!8
83~OOO
11 .. sez
-116~856
83 .. )67
13 .. 5t9
-116 .. 80,
82~621
-1]6 .. 130
-60 .. 161
-57 .. 612
-55 .. 1112
-52 .. 695
-50 .. 20'9
4 .. 2-4 [
3 .. 939
] .. 654
3 .. 31111
3 .. 115
-40.. 27'9
-307 ..-501
-32 .. 844
-30.,361
-Zl .. 891
-25 .. 417
hydrogen bond stretching mode.
2 .. 065
'2.'.
1 .. l!In
1 .. 709
1 .. 54]
1... laS
1~U4
-136 .. 78'
-136 .. 772
-1:16 .. 161
-2l .. 'Mo1
111. .. 28'5
Uel05
@3~nl
-136 .. 752
-136 .. 14'
-l5 ..
7
-13 .. 01\3
85 .. 435
as.i79
81 .. 128
'9 .. 078
'91 .. 030
92 .. 982
-1.36 .. 7+6
-136 .. 14,
-136 .. 75'
-10 .. 5.1
-1 .. 095
-5 .. 62.0
-3 .. 141-6
-0 .. 671
0 .. 45)
0 .. ]40
0 .. 212
0 ... 127
1.104
4 .. 211
-0 .. 070
19.567
19 .. 577
103 .. 962
104 .. J08
liH-.. 6+1
10" .. 983
87 .. 009
81m30'il
81 .. 605
87 .. 8'91
19.~ac
10' .. 312
88 .. U:'"
July 31.
94.. 931
96 .. 11'92
'8.. 8.8
[(to. 105
102 .. 1'63
un
-l16e 792
-13.... 11
-136 .. 111)2
-136 .. 156
-lU .. SI4
pdper on theory of molecul4l" in'terdctiDns of the HF polymter's by Del Bene and Pople
(~).
The potential energy surface computed
for the dimer suggests very anh4t'llIonic low frequency motions for the ext.ernal hydrogen (estimated at 600:t200 em-I) dnd for the
2 .. 897
15.. 458
11.3'99
19.34l
-136 .. 764
-136 .. 771
Therefore t:he overall symmetry number is 2 even t:hough the extern.!.l symmetry number is 1-
Reli'lble: experimental values of the vibrat:ional frequencies of H F (g) aN! not available. The estir.i.Jted frequencies are
2 2
similar to those used fot' the higher polymers which
Obtained from data on HF solid. The infrared absorption bands
observed in the vapor (350 to 400 em-I, 700 'to 800
and lOOO-l200 em- 1 regions) are largely due to 'the higher polymers,
such as the 'te'tramer and hexarner.
Calcul.ttted values (610, 443, and 144 cm- 1 ) were obtained from force constants given in "
2 .. 612
2 .. 459
2 .. 2S1
83 .. 121
84 .. 080
&4 .. ,,*27
8'\o~ 76'9
85 .. 760
86 .. 079
86 .. 394
86 .. 704
19 .. 546
19.551
63.859
81 .. 159
82 .. 141
lC2 .. 137
102 .. 515
102 .. 186
103 .. 25l
103 .. 610
19 ... 522
19.53'"
60 .. 013
61 .. 934
Thus there are two identical
-70 .. 1416
-61 .. 648
-65 .. 150
92 .. 563
93 .. 1604
5000
iii
71 .. 016
-U7 .. l.U
-117 .. 66l
18 .. 896
18.9"
19 .. 000
19.045
19 .. 081
19 ... 398
19 .. 417
19 .. "*35
1,9 .. 451
19 .. 467
CD
15~9"6
16~ SlZ
91 .. 9"
1'9.161
'ti .. 029
3200
3300
3400
HOO
3100
~
'U
15 .. u5
91 .. 307
'90 .. 649
37.. 102
'''' .. 921
-20~ 466
-11.. 9'1Z
'1.
6 ... 154
9.251
1l.lQ5
1 .. 090
0 .. 952
0 .. 819
0 .. 692
0 .. 570
(~).
(~),
Using our !AIglC
we recalculate the table in terms of 1973 fundamental constants
and current JAMAr Nlference st.!.tes for the elem.ents.
iC
o(')
:.t:
iC
n
,..
r-
CD
r-
Y'
.....
CD
OCI
1.
G. Briegleb and W. StrOhmeier, Z. Elektl'oche.m.
2.
E. U. Franck and F. Meyer'. Z. Elektrochet:l.
g.
~,
3.
T. R. Dyke, B. J. Howa:t'd, and \oJ. Klernperer. J. Chem.
i:
S.
J. E. Del Bene and J. A. Pople. J. Chern. Phys.
HF(g) , 6-30-77.
S. Abramowit.z et aI., U. S. Na.tl.
~.
Phys.
rm
668 (1953).
571 (1959).
1>.
en
"'0
"'0
References
6.
::D
I\)
The National Bureau of Standards p~epared this table C) by critical analysis of data existing in 1972.
with other molecular cO;1S'tants and b.Hf o selected by NBS
1975 atomic weights

2100
2200
2300
2400
2500
:.t:
~,
z:
2442 (1972).
-I
2296 (B71).
Bur. Std., Reptl. 10904, 239, July, 1972.
7.
CODATA Task Group on Fundamental Constants, CODATA Bulletin
B.
lUPAC Commission on Atomic Weights, tmre Appl. Chem .
.::2..
.!..!..
December, 1973.
75 (1976).
0 .. 027
-0 .. 164
-0 .. 25.
-0.. 141
-0 .. 426
(KBS); June 30, 1917
F 2 H2
...
OCI
CI
c..:I
CD
iIIII
I\)
~
'V
J
~
......~
PHOSPHORUS DIFLUORIDE (PF )

Z
PHOSPHORUS
(IDEAL
GAS)
DIFLUORIDE
(PF Z )
GFW-68.97056
T, K
100
200
2.6
-------~DN------~
Cpo
-(Go-H"...l(f
S"
0 .. 000
8 .. 215
9 .. 485
10 .. 688
tl .. QCO
52 .. 109
5' .. 8~
62 .. 822
IHfllttl
11 .. 417
63.162
62 .. 822
-2 ... "
-1. .. 878
-0..991
0..000
62 .. 888
66 .. 104
68 .. 773
6Z .. 822
63 .. 254
64 .. 098
l ..
:z
600
100
600
900
71 .. 04'9
lJ .. 021
1000
12 .. 683
ll .. 961
13 .. 166
13 .. 310
13 .. "'16
65 .. 012:
66 .. 070
61 .. 051
'7 .. 997
68 .. 902
ShS.lS .: [62.822 .t D.2J gibbs/mol
l!.Hf
IlOO
1200
1300
HOO
1500
160C
1100
1800
1900
2000
13.497
13 .. 560
13 .. 610
13 .. 650
13 .. 683
11 .. 109
13 .. 732
U .. 151
13 .. 161
13 .. 181
2'100
2200
2300
2400
2500
13 .. 192
26000
2100
2800
2900
3000
11 .. 833
U .. 8]9
13 .. &45
U .. 850
U .. 8S5
14.. 112
16 .. 331
11 .. 139
79~O22
80 .. 199
81.287
82 .. 297
8] ..
240
840 .. 124
84 .. 955
as.Hl
86 .. 485
81 .. 191
87 .. 864
88 .. 506
89 .. 120
89 .. 108
90 .. 272
M.16oift
1'0.586
11.367
12 .. 112
H. .. 623
13 .. 502
14 .. 152
JoIt .. ?14
15 .. 371
15 .. ' "
76 .. 49.
-1
_DN
8"'-H"_
10 .. 708
11 .. 6)9
12 .. 266
....
.b.Hf
O::
298
F2 P
[_112.231
:t
5.0J kcallmol
,15 ::: [-1l2.S23 5.0) kcal/mol
Electronic Levels And Qua..-;tum Weights
300
.00
500
F2P
GFW ::: 58.97056
(IDEAL GAS)
AHa8 = [218.1 :t 6.0] ked/mol
!...
0 .. 020
AlIt'
-H2 .. 231
-UZ .. 216
-1I.2 .. )41
-112 .. 523
i~
-112 .. 231
-113 .. 268
-1l4 .. Z16
-115 .. U5
LooKp
INFINITE
21,1 .. 543
U4 .. 813
1 ... 432
3 .. 586
4 .. 869
6 .. 117
7 .. 501
8 .. 831
-1l3 .. 068
-117.. 668
","2 .. 860
(353]0 )
-113 .. 266
~1:n .. 903
-131 .. 886
-1]3 .. 869
-U8 .. 419
-124 .. 452
-123 .. 21'0
-122 .. 092
]]
. 99.
29 .. 9341
10 .. liB
-133 .. 850
-120 .. 916
11 .. 536
12 .. 895
14 .. 258
IS.. 625
-131 .. 831
-lll.8U
-133 .. 193
-119 .. 142
-1111 .. 567
-11 1 .. 195
-Ul .. llS
-U6 .. U""
24 .. 0240
21 .. 808
19 .. 933
1I!II.3l6
1b ..9 "
-U3..159
-115 .. 056
~U3 .. 8a6
-lL2 .. 1l'9
-ILI .. 5SI
16, .. 994
18 .. 366
-133 .. n3
19~
-133 .. 129
-1,)3 .. 715
-ill .. 7M
740
21 .. 116
22 .. 494
-131 .. 694
-110 .. 387
15.116
140 .. 641
13.686
12 .. 831
12 .. 062
9l~316
79 .. 420\
91 .. 840
92 .. 326
'92 .. 795
19~e'58
80 .. 280
80 .. 689
'32 .. 164
3l .. S.at&
34 .. 932
36 .. 3118
-1.3) .. 665
-133 .. 664
-133 .. 665
-133 .. 667
-133 .. 671
-103 .. 398
-102 .. 234
-101 .. 06'9
-99 .. 9040
-98 .. 741
93 .. ,250
93 .. 690
'H .. ll7
94 .. 5031
94 .. 933
81 .. 017
11 .. 474
U .. 8'Sl
82 .. 218
82 .. 575
19 .. 090
.0.. 476
4i .. E!U
4) .. 251
-133.616
-133 .. 683
-133 .. 691
- I n .. 102
-91 .. 575
-96.. 412
-95 .. 2:46
-94 .. 061
-92: .. 916
6 .. 819
6 .. 585
6 .. 308
6 .. 041
5 ... 802
13 .. 884
13 .. 890
13 .. 896
1l .. 90l
13 .. '911
95 .. 32"
95 .. 104
82 .. 924
83 .. 2M
e3"Si7
8) .. 921
&.... ,2]9
4,* .. 6n
406 .. 028
"'7 .. ,*17
,*8 .. 801
'50...198
-91 .. 7SZ
-90.5185
-89 .. 417
-88 .. 2"9
5 .. 510
5 ... 351
S .. tH
4 .. 945
4 .. 7S.
UOC
11.. '19
13 .. '28
84 .. 549
... 300
4400
4500
13 .. 938
13 .. 949
13 .. 960
97 .. 132
91 .. 461
~iIl' .. 795
98 .. 116
98 .. 429
85 .. 150
85 .. 4 ... 1
85 .. 726
51 .. 58'9
'52 .. 981
54.. U5
55 .. 169
'51' .. 165
4bOO
4JOO
1l .. 1j7],
1) .. 986
14.. 1301
86 .. 005
86.. 279
86 .. 548
116 .. 81,2
87 .. 011
58 .. 56L
'59... 959
61 .. 158
62 .. 7S9
" .. 162
-133 .. 941
-133 .. 967
-133 .. 990
-134 .. 015
n~325
-134.040
-1]4 .. 065
-134 .. 090
-134 .. 114
-'fJ .. o:n
-fl.-HI
-70 .. 6S8
3600
37(1(1
3800
3900
400(1
"zeo
13.814
13 .. 819
96~075
!jIb .. It'lb
96 .. 788
e4~85,2
37 .. 7Cl3
-133 .. 685
-133 .. 713
-133 .. 126
-133 .. 740
-133 .. 155
-133 .. 712
-131 .. 790
-113 .. 809
-81.085
11 .. 361
10 .. 134
IO .. lS?
9 .. 621
9 .. 141
8.6'91
7 .. 889
1 .. 529
7 .. 1U
-lU .. 830
-133 .. 850
-131 .. 872
-85 .. 916
-84 .. 14>5
-n .. 'H'
-1Z .... 01
-1)) .. 895
-81 .. U8
4 .. sao
4 .. 410
..... 2 ....
4 .. 0931
, .. 94-5
-10.0'10
-Ji!l ..
3 .. 669
14 .. 0))
510(1
5200
'5300
5400
14 .. 051
U.OTO
14 .. 090
14 .. Hl
100 .. 182
100 .. 455
lOO .. 723
lOO.986
87 .. 575
87.821
88 .. 062
65.. '66
66.. 412
68 .. 380
69.. 190
5500
14 .. 1n
lOl .. Hft
88.~OO
11 .. 102
-134 .. UI
-69.. 511
] .. lI!IO
J .. 07C~
2 .. 963
1. ... 161
2 .. 762
5600
'HOD
14 .. 155
14*179
1 .... 204
101 .. 50D
101 .. 15t
[01.998
102 .. 241
102 .. 4$0
'8 .. 533
I18 .. U)
86 .. 91!19
12 .. 617
-1)4 .. 162
14 .. 033
-U .... I86
75 .. 453
'9 .. ZU
7& .. 814
19 .. 431
18 .. 299
-134 .. 207
-[34 .. 229
-U4 .. lsa
-68 .. 3:n
-61 .. 16Q
-65 .. 956
........... 0'9
-61 .. 632
%.. 66'1
2 .. 575
2 .. 486
1 .. 401
2 .. 311
5800
5'"
6000
U .. Oll
14.UO
14 .. 256
-UJ .. tLS
JUDe 30, 1962; June 30, 1917
I"
Point Group:
Bond Distance:
[l.58J A
Bond Angle:
F-p-r::: [99]
), .. 80..
-17 .. J26
-16.. 552
-15.. 3180
3 .. 5]9
) .. <41.4
-1 .... 20.
3 .. 295
IAIaIc
(3.28~2xl0-115] g3 emS
Hea:t of Formation
The adopted results at a K are lIHfO ::: _112.2.tS.O kcallmo1, DO(PF-FJ :::- l22.0.!.lD.D kcal/rnol, and t.Ha o = 228.1:t6.0 kcallmol.
We estimate t.Hf o such that 'the value gives DO(F:f-f)/bH.s ::: 0.535.
The value of this ratio i~ selected from those for SiF 2
O
(O,5"'fO.03) and Sf2(O.S3!O.O~) which are calculated from the most ["ecent JANAf tables (!.), Tvo pr'evioIJ5 estimates of aHfo .!re
available for comparison.
O'Hare <,V used 'the reldtionship DO(PF -F) = 1.1 OCl(pr ) to obtain a t.Hf O of -115.7'!S kCi'l.l/mol.
2
3
Corrc,cted for the change in t:he phosphorus refe:rtlnce state (a-white to v-red), this estil'!late becomes _112.0 kcal/m::Jl ~hic'h
agrees quite well with the results adopted here.
based on an estimated value for the
DO
of
pr 3 ,
An earlier" JANAF table (~) gives 6Hf O (PF ' :: -104, 7'!15.0 kCdl/rnol which waS
2
We estimate that the uncertainty in the value of the ratio DO/ll.Ha O should not
exceed :0.06 which cOI'l'esponds to an uncertainty in 6Hf o of 15.0 kcal/mo1.
8 .. 215
i8.736
99 .. 0.17
99.3'31
99 .. 620
99 .. 9040
4800
' . .0
5000
852 (1)
26 .. 683
30 .. 180
13 .. 859
23 .. 872
25 .. 252
26 .. 633
28..014
J6~9JZ
78~976
13 .. 864
U .. S69
[2]
~
831 (1)
-104 .. 561
HOO
]zOO
3300
3400
3500
[2J
[30000]
Vibrational FrEquencies and Degeneracies
,83.'23
-Ul .. 667
'iC .. 814
1:28000)
63 .. 414
Sl .. 089
29 .. 397
U .. 820
13 .. 821
71 .. 50\0
18 .. 035
18 .. 513
[2J
-115 .. 201
-lt6" 065
-1l6..884
-109 .. 220
-108 .. 054
-106 .. 891
-105 .. 121
11 .. 021
(25000)
-112 .. 526
-112. .. 108
-11.Z .. 886
t~
2 .. ' ' ' '
-131 .. 678
-131 .. 673
B .. 8D3
13.812
Sol.
b.GI'
The mean bond energy

?F Cl09.1 kcallmol),
S
(riO)
for PF
is 114.1 kcal/mol which lies midway between those (~) for pr
At 29!3.o15 K, we calculate 6Hf o as -112.5 kcallmol.
(119.4 ked/mol) <!Ind
He4't _<2"!.Eaci t:y and Entropy

The results of electron spin resonance experiments (~, ~) and molecular orbital calcula.tions (4, ~, dnd ~) arc consistent
with PF having C
syr.une'try; however, no eJ(per~ntal determination of the structural parameters h~S been reported,
Numerous
2v
Z
values for the bond length and angle have been proposed based on energy-optimization (5. 7) and other estilnation techniques
(,. ~. !. and ~).
These estimates are widely scattered with the bond lengthS r.snging fro;;; 1.S2-1.73 A and the bond anglcs
ranging from 98.6_112, We pre.fer to use molecular para.meters similar 'to t!,:ose mea.sured (!2) for the related molecule PF 2 H.
The a~opted values appear qU~;~ reasonable by c~~~ariGon with st:ructut':~9d.,t4 ~!.) for SiF 2 and sr 2 , '1'lie principal moments of
inertl.a dr'S:
I
:: 1.2090xlD
1 ::; 9.1063x10
,and Ie = 2,9832xlO
g cm
A
8
The two stretching frequencies (\II and v ) have been observed (!!.) in the infrared spectrum of Pf 2 formed in an argon
3
matrix by photolysis of PF H
The adopted ~al';Jes are rounded to the nearest ern-I. The bending frequency (~2) is calculated
2
from the force constant f 0. II" :::: 0,4 9S mdyn/ A, We obtain the bending force constant from the ratio f 1'1 ( f 0/ I"' ) equal to 9,59
which is the value calculated for Sir 2 (1).

The groul'\d st!!l:te is e.xpected to be ~S1' as shown by Wei et al.
(~).
'o'le assUlI'Ie that the upper e1eC;!"Ol\iC le.... els ", ...d
ion.
The procedure
Z
their correponding quantum weights are the same as those previously estimated for the isoelectl"onic Sf
used to estimate these levels is thoroughly discussed on the SF t- table (:!).
2
This table essentially updates the functions previously tabulated by QI&re (,),
our results
41'e
The most significant difference is thAt
based on solid phosphorus (Red, V) as the reference state below 7(}4 K rather than the idel'll diatomic gas
selected by O'Ha.re.
(~).
References
1.
2.
SF (g) and SiFZ(g). 6-30-76; sr/(g). 12-31-76; PF 3 (g) and PF 5 {g), 12-31-69.
2
P. A, G. O'Hare, Argonne Na.tional Laboratory, ANL-71159, December. 1968.
3.
JAMAr Thermochemical
".
H. S. Wei, J. H. Current', dnd J. Gendell; J. Chem. Phys.
5.
W. Nelson, G. Jackel, and W. Gordy, J . Chem. Phys.
6.
Tables~
NSRDS-NBS 37, 2nd ed., June, 1971-
g.
g,
A. Hudson and J. T. Witten, Che.IJI.. Phys, Lett. ~. 113 (1974).
7,
D. Kilcast and C. Thomson. J. Chem.. Soc., Faraday Trans. II,
s.
J.
J.
R.
J.
9.
10.
11.
1592 (1970).
11572 (1970).
Kendrick.
r.
!!, 435 (1972).

.!!. 173 (1975).
H. Hillier. a.nd M. F. Guest, Chell!. Phys. Lett
C. Cobb and A. Hinchliffe. Chem. Phys. Lett. ~. 75 (1974).

L. J(uczkowski. J. Amer. Chem. Soc. !i. 170S (1968).
K. Burdett. L. Hodges, V. Dunning, and J. H. Current. J. Phys. CheRI. ~. 4053 (1970),
F2 P
f)
:J:
l;;
ITI
~
~
PHOSPHORUS DIFLUORIDE UNIPOSITIVE roN (PfZ +)
PHOSPHORUS
( IDE A L
GAS)
DI
UNIPOSITIVE
FLUOR IDE
_...
GFW=68.97001
----aIbboIODOI--0"'-8"'_
Cp'
S"
-(Go-w...)rr
-2&678
115 .. 861
,..
10 .. 666
61~""a"
61 .. 484
0 .. 000
117 .. 049
30.
10 .. 688
61 ~915
SO.
0 .. 020
1 .. 118
2.~ 131
111 .. 0'55
U .. 616
12 .. 246
61 .. 55Q
64~ 760
61 .. 424
61~484
4.0
60C
12 .. &66
6'111 .. 691
63 .. 130
7.0
12 .. 953
13 .. 155
11 .. 672
64 .. 726
13 .. 416
14 .. 974
76 .. 381
66e650
T. K
0
loe
(PF 2 +) F2 P
[ 0 N
411f'
(IDEAL GAS)
GFW ::: 68.97001
F 2 P+
t.H4g :: 21.J1. 9 .t 10.0 kcal/mol
AHfO :: 115.861 .t a. 0 ked/mol
S298.15 :: [61.5
AHf
t.
0.2] gibbs/mal
2s8 15
::: 11 f. Oij9
J.
8. a ked/mol
-1
t~
&1;1"
&i
locK.
[ll
[25000)
(3]
[I,o.OOOD)
fl)
.oo
1000
13 .. 408
HCO
1200
13 .. 555
n
::r
till
?
1I
:'"
C
II
..
23 .. 851
25 .. 237
26..611
Z1 .. 9'119
29 .. nil
104s815
105 .. 32(1
lOS .. 821
106 .. 326
106 .. 828
101.308
101 .. 129
100 .. 92'5
100 .. 101
100 .. 45'9
-10 .. 5l1li3
-10 .. 046
101s321
101 .. 824
108 .. 320
108 .. 116
1.09 .. 308
100.l93
-8~422
9'9 .. 908
9'9 .. 607
99.. 288
98 .. '950
-1 .. 087
78.502
78.92"
79.333
30 .. 164
lZ~ 148
3l .. 532
3".911
36.. 302
79 .. 7]1
80 .. 111
8Q .. 494
80 .. 861
81 .. 218
37 .. 688
]9.. 01lt
ltO .. lf62
H .. 849
4.1..2.18
109 .. 801
llO .. 289
98 .. 591i
98 .. 221
110 .. 780
lU .. Z66
111 .. 15)
91 .. 8"~
l3 .. 76",
13 .. 118
84 .. 380
85~ 123
85 .. 8]0
13 .. 7'90
13 .. 801
13 .. 810
13 .. 81'9
13 .. 826
56~ S02
S1 .. 1l."
l:1 .. iS8
88 .. 346
88 .. 910
15 .. 1112
15 .. 673
76 .. 185
76 .. 680
13833
13 .. 839
13 .. 845
13,,851
13 .. 8St:.
89 .. 452
89 .. 915
9Q .. ~18
90 .. 9M
'ijl .. U~
11 .. 620
13 .. 1:62
13 .. 868
'iIl .. 888
92 .. 328
92 ~ 155
9.1 .. 169
93 .. 572
16CO
13 .. 8'96-
93 .. 963
J1CC
13 .. 905
13 .. 915
1.3 .. 92.5
13 .. 931
'iI"~H4
3800
39(0
4000
!II
101 .. 69"
101 .. 591
101D<!\i61
83~594
1l~1tt8
13 .. 881
13 .. 888
41CO
4200
43ee
4o\(.C
4500
13 .. 950
460C
4100
480C
.. 900
5000
1+ ... 032
l".O53
1 .... 015
14 .. 098
1.4 .. 122
13~96'"
13 .. "79
13 .. '995
14 .. 013
94 .. 115
'95.071
95.429
95 .. 170\
96 .. 110
'116 .. 439
'ii6 .. 160
'iH~075
91.381
0:;;1.68S
.. 1 .. 981
98 .. 272
~8 .. S57
'll .. 412
74.011
1lt .. 590
71 .. 158
18.068
e5 .. 025
8" .. 083
84,e368
-4 .. 740
-4> .. 606
-4 .. 411
84.648
84 .. 922
E5.1"ill
85.455
8S.7l1t
58.. 582
59 .. 986
61 .. 392
62 .. 801
6.ft .. 212
111 .. 047
117 .. 526
118 .. 0D4
118 .. "86
118 .. 966
90 .. 520
89.'94'5
89 .. 3'57
65 .. 625
II "9 .. ItIt6
119 .. 929
120 .. '11111
120 .. 896
121.,)62
88.'i'5'9
88 .. 150
87.536
86.'911
86 .. Z19
14.1"a
14~ 175
14 .. 204
Ilt .. 2U
99 .. 111
99 .. 382
99 .. 6,8
<;9 .. 909
100 .. 166
87.178
ICC~420
U .. ltOf.l
l'
5900
60(C
14 .. )c)8
140 .. 434-
S1'.63S
87 .. 858
q)
88 .. 011
67 .. Ml
68 .. 460
69 .. 882
'Jl~
107
12 .. 735
14.. 166
15~60t
77.039
18 .. <\80
June .30, 1977
121.,867
122.,155
122 .. 846
123 .. 138
123.8)0
91 .. 087
SS .. 61~
.. 985
a~
80\ .. 323
1113 .. 656
82 .. 980
Bond Angle:
-1t~8J11l1
)0
(I
'"
:z
)0
[2]
"1'1
F-P-F::: l10l]"
Product of the Moments of In~rtia:
IAIa1c::; (3.4l18xlO- 115 J &3 cmS
::x:
IT!
XI
Heat of for:nation
A
of the information available on the appea"f'dnce potential (AP) of FY + fror:. PF is presented below. We tlnalyze
i
3
these electron-impact results using the expression oHr :: AP-E. by assuming that the dissociative ionization process is
O
PF (g) .. e- :: PF +(g) + r(g) + 2 e-. Values of l:.Hf o and the ionization pot"eiltial (IF) are derived by setting r lil in the above
3
2
expression equal
As a result, the values are listed in the table as inequalities to emphasize that they are limit-ing
SWI.U!',ilry
Method a
Investi.s!!E:.
AP(PF
/Pf ),
3
Harland et a1.
(~)
Stafford <I'
Torgerson and Wes tmore (})
Dean et al.
15.1,0.;-0.2
EI
(~..>
AHf3(PF2 ~ ,g},
kcal/mol
eV
< 112.78
<9.76
EI
15.7.l:0.5
<119.70
<10.06
EI
lS.5:!:O.2
< 115. 09
<9.66
<68.97
<7.B6
EX
13.5
n
)0
IP(Pf )
2
_e_V_
r-
;:
I:D
a Er :: electron-impact
The results derived from the first three studies
llS.851!S.O kcal/mol and IP ':: 9.89 eV.
Dean et a.l.
{~_~}
(~..>
are in excellent accord, and we adopt the mean values of t.Hf o ::
weI'e unable to offer an explanation as to why their results war-a
This study C:') indicates thd.t IP(PF )<IP(PC1 ) (1..) which we believe is
2
2
very unlikely. Harland et .!I.l. (ll ~ave.re?orted the AP for PF + from Pf CJlt as 13.4'tO.2 eV, suggesting the possibility th<'lt the
2
2
precurSOr responsible for the Pf 2 lon 1.n the measurements of Dean et a1. C::.> Wl!S PF 2 CN rather than Ff3" A MO study (..> gave
:: 9.88 eV based on IP(P) ::: ID.9a cV.
Recalculation of their results using a more recent value of INP} :: lQ .... S6 eV (~)
significantly lower than the other literature data.
" 9.39 eV,
Our adopted value of IF (9.89 eV) is close to that for atomic phosphorus ClO.49 cV).
consistlE!nt with the results of electron spin
~sonance
experiments
(2.. !!.)
and MO calculations
(~,
7..,
~,
and
~)
This is
which show that
-3 .. 804-
kca.l/mol.
-) .. 1'OS
-1 .. 610
-1 .. 511
-] .. \28
-3 .. 3""2
-3 .. 258
-3 .. 171
-3 .. 099
-3 .. 022
r1
.....
IT!
-4 .. 012
-) .. 906
-4 .. 121
::x:
!!:
the ionizing orbital is slightly antibonding and located p:r'iIlilirily on the phosphorus atom.
The mean bond energy Cn
(prOducts P+(g)+2f(g) b 120.9 kCdl/mol which when compared with that for Pf (ll-'l.1 keal/mol,
2
!l:) suggests that the bonding is somewha.t stronger in 'the positive ion. This predicted increase in bond strength upon ioniza'tion is also consistent with the antibonding nature of the ionizing orbital.
ll,Hf o at 29B.15 K is calCulated to be 117.049
-4 .. 35"
-4 .. 2)5
!!:
o(')
IT!
(upper) values.
- ' .. 951
-6 .. 108
-'~"'60
-,~ 264
-6 .. 059
-5 .. 86'"
-5 .. 680
-5 .. 504
-5 .. 337
-5 .. 171
c..
Point Group:
[C J
co
2v
Bond Distance:
p-r::: [1.59] A
-1 .. 208
93 .. 11'0
93.253
92 .. 73D
92 .. 193
91 .. 644
(350](1)
-7 .. 115
-7 .. 482
9~ .. 2H
100 .. 66'9
100 .. 915
101 .. 157
....
-t .. S911
11<9.650
115e128
11.5 .. 608
116 .. CJ.88
116 .. 566
14~)n
jliI
91 .. "4
97 .. 031
-1
-9 .. 170
-1 .. 782
'5,zm9e3
54.110
'55.719
57.119
14 .. 12~
-1l .. O83
-12 .. 3"'1
-U .. 686
-11 .. 087
51 .. 588
63 .. 192
1te~296
101 .. 169
83 .. 191
83.4'95
'5600
-13 .. '07
96 .. 602
96 .. 160
95 .. 108
95 .. 243
94 .. 761
'}1CO
58CO
101 .. 112
l1Z .. 2:JII!
Ills 721
113 .. 2:05
11.3 .. 681
11'11s168
<
lOl~a25
-20 .. 166
-l8.511
-17 .. 104
-1.5 .. 192
-U .. S]6
44.621
46 .. 011
U.ltOS
41).800
SOal'il3
85.'969
&6 .. 219
86."5
86 .. 706
86 .. '9'1140
l4 .. 233
101s2oi1j.Q
101 .. 154
81 .. "67
8L .. 901
82 .. 219
82.564
82 .. 1881
5100
S20e
S300
'HOO
5500
0;8 .. 837
lOl .. on
10Z .. U~1
102 .. 1'79
103 .. 290
103 .. 801
104 .. 308
13.729
n~!I14
100 .. 776
16 .. 980
18.352
19.]26
2l.l02
22 .. 479
HOC
1800
1900
2000
3100
3200
.HOO
HCO
35CC
98 .. 666
-33 .. 603
-21 .. 530
-24 .. 54'
-22 .. 142
101 .. 502
101 .. 64]
101 .. 743
101 .. 802
12 .. 150
72 .. 199
7) .. 421
Z600
2900
3000
[860](1 )
10'9 .. 132
101 .. 6300
99 .. 695
100 .. 209
ttl
nco
-39 .. 751
117 .. 998
118 .. 2'95
'98 .. 153
100 .. 125
a2~
Z600
[81,0.0](1)
H7 .. 685
12 .. 882
14.245
15 .. 611
13~
zsoo
-82 .. 520
-61 .. 176
-48 .. 3)5
10 .. III
1l.524
16C(J
7C6
113 .. 215
111 .. 969
11 0 .. 583
101 .. 314
1500
13 .. 491
) .. 580
4 .. 862
6.166
l .. 4t~l
8.827
-83 .. 049
99 .. 180
6S .. U6
6geZl6
10 .. 017
10~ 162
2400
'<
!HeSS4
11 .. 663
78 .. 840
19 .. 921
a(. .. 936
81 ~6'1q
2100
22eo
Z300
::r
65~706
13 .. 605
13 .. U6
13.619
noe
140.
~
"II
U .. 300
62 .. 158
U7 .. 36e
111 .. 299
o)

The molecular parameters and vibra.tional frequenci~s are assur.led to lie between those for pr 2 a.nd SiF 2 (g).
electronic levels and quantum weights are estimated by a.nalogy with t:hose for the isoelectronic molecule Sir 2 (11).
39
2
39
38
pr'incipal moments of inet'tia are:
I ::; 1.2395 x 10- , IS" 9.4970 X 10- , and Ie::: 2.8983 l( 10g cm .
A
References
1.
P. W. Harland, D. W. H. Rankin, and J. C. J. Thynne, Int. J. MaSS SpectI". Ion Phys. 13, 39::' (1974),
2. F. E. Stafford, personal communication quoted in Harland et al. (1).
3. D. f. Torgerson and J. B. Westmore, ~n. J. Chern. 53, 933 (l97S).'"'. C. R. S. Dean, A. Finch, P. J. Gardner, and D. W. Payling, J. Chern. Soc., Faraday Trans. I. 70. 1921 (l974).
5. A. L. Companion and Y. P. Hsia, J. Mol. Struct. 14,117 (1972).
6, H, 11. Rosenstock, K. Dra-xl, B. W. Steiner, and J:-T. Herron, J. Phys. Chem. Rt!f. Data, 6, Suppl. 1 (977).
7. M. S. We.i, J. H. Current, dnd J. Gendell, J. Chem. Phys. 52, 1592 (I970).
8. W. Nelson, G. Jackel, dnd W. Gordy, J. Chem. Phys. 52, I<s"11" (1970).
9. D. Kilcast and C. Thomson. J. Chern. Soc., Faraday 1'rans. II, 6B, 1,0.35 (1972).
10. A. Hudson and J. T. Witfen, Chern. Phys. Lett. 29, 113 (l974).11. JANAF Thermochemical 'rabies:
PF (g). a-30-77;SiF (g). 6-30-76
2
2
CD
CD
N
en
c::
"V
"V
r-
m
!!:
IT!
:z
~
The
The
F2 P
CD
o
c.n
CI:I
"Q
C)
(ft
::s-
'<
!I'
(')
::s-
PHOSPHORUS DIFLUORIDE UNINEGATIVE ION (Pf -'

2
CI
13
::u
CI
:""
PHOSPHORUS
(IDEAL
Ii
<
0
.......
GAS)
DifLUORIDE
UNINEGATIVE
CpO
( PF 2-) F P2
S"
-(;,-I1"...)rr
II"-If"_
-~
6Ht'
-2.681
-1te6 .. 822
ICC
-148.59"
-U9~nO
109 .. 490
,ot
10 .. 732
61.5'51
61 .. ~15
<00
5CO
11 .. 664
12 .. 288
64.115
61 .. 44'9
61.~18
62' .. 76')
2 .. 142
-H8 .. 60'
-U9 .. 232
-H9 .. 9S5
-149 .. 315
0.. 020
1 .. 143
lOA .. 118
11 .. '98
,j'o)
.CO
lCt
12.701
12.982
13 .. 178
13.320
1] .. ,*25
6'1i.i29
71 .. 109
11.456
15 .. 017
16 .. 426
63.140
64.140
65 .. J23
66.1)10
67 .. 576
13 .. 504
13 .. 5t6
U .. 615
13 .. 6SS
17 .. 7Q9
68"'\40
HlCtI
lLCO
1200
1300
1400
lSOO
13 .. 61E7
16.00
13 .. 713
-120~635
-117 .. 857
12 .. '54
n .. 1O,
-1l5 .. Q6D
10 .. 933
-112 .. 241
-109 .. 399
10 .. 221
78 .. 108
30.. 1'91
32 .. 181
-un .. 651J
!I3 .. 5i15
-182 .. 148
-lD6 .. ~O
-103 .. 660
-100 .. 163
8 .. 955
1 .. 191
78 .. 542
34 .. 950
36.335
-182 .. M6
-UII3 .. 1411
lI!8 .. l~8
1l.8~O
28te
11.845
8"i .. 505
'iiO .. 027
90.'530
2900
U .. 849
91 .. 016
78 .. '964
3000
13 .. 853
91 ..... S6
19.:nlt
3100
12ClO
3300
3 .... CO
35U
1.) .. S57
91 ... 9.0
92 .. 380
92 .. 806
19.172IC .. U9
80 .. 536
80 .. 90]
81 .. 261
71 .. 659
.... 61 ..
-'fl .......
'"''
-1'0
-61 .. 819
; \ .. 1-\1
] .. 100
3 .. 5ll
-181 .. 761
''''.126
...... 411
51.590
5Z .. r;lI!I
'4 .. :161
55 .. 755
51.143
H.691
114 ... 965
1IlI5 .. Z:U
U .. "''97
15.156
58 .. 512
59.921
'1 .. 30'9
62 .. 6911
64 .. 081
H! .. 848
" .. 118
16 .. 010
"09 .. 382
116 .. 259
86 .. 504
65 .. 4-16
66 .. 865
68 .. 2:54
99 .. M2
897
86 .. 745
16 .. 98Z
leO.H1
17 .. 215
11 .. 444
17 .. 669
87 .. 891
.... 109
n .. Zl"
13 .. 5]8
lIl .. n5
96 .. 198
til.110
5600
5900
13 .. 894
13.8'"
U .. 895
U .. S'95
60CO
U .. 89'
5-e(l1l
-91 .. 11 .. 6
-16 .. 915
95 .. 818
'6s 152
96 .. 0\19
!ino
-9lt .. '9l5
1 .. 865
7 .. 31'4
11ft.. , lI!
-18' .. 1111
-186 ... 69'
-187 .. 213
-187 .. 129
13 .. 8M
13 .. 892
13 .. 891
13 ... 893
9 .. 56]
44 .. 653
46 .. 040
41 .. 427
48 .. 8l5
50..Z0]
U .. 880
13 .. 881
13 .. 882
5300
"'00
5S01l
1.... SQ'
6 .. 0111
S .. 6'l
O\4CC
45QO
13 .. 890
19 .. 926
-91 .. 964
'\lCO
4200
4100
1:)..891
21 .. 15'5
21 .. 15)
-8' .. 000
13 .. 816
13 .. 818
13 .. 8119
13 .. 8'0
-181 .. 155
26 .. ]02
-U4> .. l53
-18 .... 651
-18S .. 161
-185 .. 6160
9].220
t'n .. 622
11 .. 609
81 .. 950
5100
5200
-118 .. 214-
<lj,1 .. ~15
, ' .. Uo&,
91 .. 006
~8 ... 2'2
'iII.S73
'C) ..
10Q .. 39)
100.. 6315
100 .. 1112
101 .. 106
12 .. 212
82 ..607
82 .. 924
37 .. 121
39 .. 101
"0..4191
"1 .. 11119
"3 .. 266
-HI).. " . '
-188 .. 241
-16 .. 011
-83 .. 021
-80 .. 010
-189 .. ,28'
-189 .. 810
-61 .. 646
-58 .. '16
-55 .. "20
-190 .. 335
-190 .. US
-'52 .. 286
-49.. 1 "
-191 .. ]90
-191 .. 9U
-192 .. 452
-192 .. 98it
-39 .. '45
-.36 .. 4'"
-19] .. 520
69.644
-194 .. 056
-194 .. 595
-195 .. 136
-1,95 .. 671
11 .. 033
-196 .. 221
12 .. 422
13.. 812:
15.. ZIll
16 .. 5'1
71 .. 910
-196 .. 761
-19' .. 314
-1" .. 161
-13 ....31
-191 .. 413
-3.99'
-0 .. 694
-198 .. 96'
Bond Angle:
5 .. 3:16
.... 996
..
.... on
......
3 .. 216
J
2v
0'
::
lAlale:: [3.4080xlO- 1l5 ) g3 emS
Heat of Formation
The pr 2 - anion has been observed in the negative ion mass spectra of Pf 3 (~) and PF 2CN (!).
Two estimates of the electron affinity (EA) of Pf 2 have been reported (~, !). Harland et al. (~) considered differences
in bond enet"gies for diatomic and triatomic species to obtain a value of rA(PF 2) '" 1. I.i eV.
Resca.led CNDO calculat.ions (l.'
have led to an EA '" 1.71 eV, JARAF data (~) on the S-F system indic4te tha.t the LA values alternate between the even- and oddelectron molecules, with the odd-electron molecules having the higher EA values. Assuming the same trend is followed in 'the
P-F system, we predict that A(Pf 2 ) > EA{Pf) which is equ4l to 1.}'!:O.5 eV (~). We adopt an A of 1.5J:0.5 elf for the reaction
PfZ-(g) :: PFZ(g) e- at 0 K which leads to lIHfO(PF -' g) :: -146,a:2.!.l6.5 kcal/mol with AHf (PF , g) '" _1l2.2'.tS.0 kcal/mol (::,L
Z
O 2
'the adopted value of fJ\ is close to that for atomic phosphorus (D. 77.tD.D5 eY.~). This is in dg'r>eement with results of HO
calculations (.!, ..) and electron spin resona.nce experiments (~. :?:" which show 'that the electron captured by P!'2 goes into lin
antibonding orbital which is located primarily on t:he phosphorus atom.
t.HfD at 298.15 K and the fluoride-ion affinity (lA) are calculated to be -148.S91f kca1/mol I\nd 78.2 kcallmol, respectively.
0)
The mean bond energy (5

(products P(g)+F(g)+F-(g is 92.2 kcal/:nol which is 21.9 ked/mol less than that for Pt (114,1 kcall
2
mol, ~J. The predicted decrease in the bond strength for the anion is /!Ilso consistent wit!'L the antibonding nature of the
I!lectron orbital.
The molecular parameters and vibrational frequencies drl! assumed to lie between those for PF 4: and Sf 2 (~).
The ground
stllte is assumed to be a singlet sinel! PF 2 - has no unpaired electrons.
Also, we neglect excited :states since the~e probably
lie at energies Which would not contribote to the partition function (see the table for the isoeli?:ctronic species Sf ). The
2
principal momen'ts of inertia llre:
II.:: 1.1166 x 10- 38 , IS'" 9.0851 x 111- 39 , and Ie = 3.0828 x 10~39 g crn 2 .
2!..
1.
1<' A. G. MacNeil and J. C. J. Thynne. J. Phys. Chem.
2.
3.
P. W. HArland, D. W. H. Rankin. and J. C. J. Thynne. Int. J. Hass Spect'. Ion Phys.

A. L. Companion an Y. P. Hsia. J. HoI. Struct. !.::.. 117 (1972).
2 .. 115
1 .. 991
1 .. 805
1 .. 626
If.
S.
6.

PF-Cg) and PF (g), 5-30-77. SF (g). 6-30-76,
2
2
H. S. W. Massey, "Negative Ions." 3rd oed., ~.mbrid8e Universit'y Press, Cambr.idge, 1976.
H. S. Wl!i. J. H. Current, and J. Gendell. J. Chem. Phys. g, 1592 (1970).
-33 .. 254
1 .. 454
1.
W. Nelson, G. Jack.el, and W. Gordy, J. Chern. Phys.
-30 .. 044
1 .. 2n
I .. U'f
-U.122
-26 .. 825
-2) .. 593
-20 .. 352
-11.098
-10 .. 565
-1'.215
Both studies included thermo-
chemical calculations on plausible ion forllld'tion processes, showing that the measured appearance potentials contained large
excess energy contI'ibutions. At present, definite v41ucs can not be assigned to these contributions; thuS, their studies at"e
of little value in defining l!.HfQ.
2 .. 811
2 .. 591
2 .. 311
-45 .. 992
[2]
P-F:: [1.59] A
F-P-F:: (96)0
19 .. 185
6 .. . , )
94 .. 013
'011 .. 3'93
'4 .. 163
95 .. lZ4
95 .. 415
5000
IJ .. .a]
-179 .. 181
-179 .. 611
-UO .. US
-180 .. 660
88 .. 962
1) .. 886
U .. 88J
~lZ6 .. 116
-123 .. 390
-us .. 700
13.821
ll .. BZS
13 .. 888
-128 .. 820
16 .. 905
15 .. 641
23 .. 8&9
25 .. 269
26 .. 650
28~ 032
29 .. 414
75 .. 710
16 .. 22]
16 .. 118
17 .. 196
2100
46t:C
'HOO
4i11CO
0\900
le .. U]
-131 .. 1\'6
7'5 .. 178
86 .. 5'51\
1iIl.196
87 .. 810
BoOseS
-134-.. 14.
19 .. 1.56
21mB3
22 .. 510
13 .. 81 ....
13.815
-176 .. 282
-116 .. 162
-171 .. 245
-111 .. 121
13 ... 455
14 .. 052
1 ..... 626
13 .. 195
13 .. 805
3'00
-lU .. 8'"
-144 .. 418
-141 .. 901
-1)9 .. 350
-136 .. 763
17 .. 010
18. 382
2100
2200
4000
-113 .. 892
-114 .. 36.
-1 U .. 845
-115 .. 32'"
-175 .. 802
15.. 6"0
85 .. 891
13., all
1l.,873
-173 .. 415
H .. 502
13 .. 169
36CO
310D
1800
S .......
46.54'\1
42 .. 081
36 .. 1]9
:12 .. 6315
72 .. 182
7Z.UZ
13 .. 193
Bond Distance:
Q"
-149 .. 363
-149 .. 096
-15"' .. 0.0
-151 .. 1'08
-14'9 .. 325
70 .. 045
7Q .. 791
U .. 7'S4
13.860
13 ... 863
U .. S66
13 .. 868
-151.32%
69 .. 262
1800
19CO
1000
noon"
-172 .. 457
-172 .. 936
18 .. 887
82 .. 811
n .. 645
81\ .. 430
85 .. 11'1
26(10
-150 .. 632
[845](ll
Point Group [C
65 .. 351
79 .. 975
a(l .. 98S
81 .. '29
13 .. 715
2400
25CO
3.5'93
4 .. 618
6 .. U1
1 .. 512
8 ... 84'9
-149 .. 529
-149 .. 513
10 .. 196
H .. 550
12 .. '0'1)
1" .. 272
nco
noo
16.5] kcal/mol
[355JO)
0 .. 000
Bee
F2 P1:
[820](1)
2.t
'.0
:: [_146,622
-1
61.U5
-"
"""Kp
61 .... 5
fO
I
6Hf
l!.Hf '96.1S :: [pli48.591.i .t 16.5] kc:a.l/mol
4GI"
10 .. 711
GfW :: 68.97111
Si9S.15 :: [61.5 0.1] gibbs/m.ol

GroW1d State Quantum Weight", [ l J
,..
:0-
(IDEAL GAS)
ANtlO :: (18~. 3 .t 17.5] ked/mol
GFW-68.97111
-------p~~----~
T. K
ION
g,
2257 (1910).
g.
395 (l974}.
14572 (1970).
a.. 9l]
0 .. IZ4
0 .. 619
0 .. S40
0 .. 4-05
G.. ,US
0 .. 14,
0 .. 025
J\Ibe 30, 1977
F2 P-
:x:
l>
en
1'1'1
~
l>
(IDEAL GAS)
SULfUR DIFLUORIDE UNIPOSrTIVE ION (SF 2 +)
SULFUR
DIFLUORIDE
( J DEAl
GAS)
UNIPOSITIVE
0
.00
200
298
3.0
.00
'00
(")
::r
CD
:II
CD
:-"
III
<
0
......
:-
Z
~
...
..,
AG!"
16tu812
62.C;S1
62.957
0 .. 000
167.815
16~.13
-I.ZO.Ul
6:1.02:3
66.255
6Z957
63.391
64.239
O~O20
in.seo
1.6~ .. 315
-U9.103
-89.116
-70 .. 801
0.8 .. 934
b~S.217
71 .. 920
HOD
1200
1300
UOO
J.500
13.511
13 .. 572
1;;..620
13.658
Uh6'=lO
79 .. 204
80 .. 383
81 .. 41L
1L)OO
1700
l800
lqOO
2000
13..716
84 .. 309
85.142
85 .. '121
86.612
87 .. 318
73 .. 670
1310 15L)
13.111
13.785
88.051
88 .. 693
8';'.307
89 .. 895
90 .. 40.0
nhb68
13.738
11.796
13.806
n.B15
U.S23
13.8]0
13.836
13.642.
13e841
13.852
n.856
U.861
13.86&
H.870
13.875
lhOSO
82~4a2
83 e 425
66 .. 219
67 .. 203
1b6.15Z
69 .. 059
69 .. 924
10.747
11 .. 531
12.277
12 .. 989
74 .. 320
1 .... q43
75.'541
76 .. l16
1 .. 145
Z .. 347
167.633
161.587
1630105
1t1ts9?8
3.600
tf .. 9S7
6 .. 196
1 .. 523
5 .. 861
167.blt8
167 .. 780
.154.895
160.853
159 .. 734
.1.51 .. 305
-n .. SH
155.405
155 .. 914
157.576
157 .. 790
-34 .. 485
10.. 208
1l.562
12 .. 922
14~ 286
.1.5.654
!S6 .. 423
157 .. 4~1.
157 .. taa
15S .. 1t5""
L57 .. '952
t58 .. 069
1.58 .. 1~5
[58el1'9
1.58 .. 118
-11 .. 382
-28 .. 788
-2a.S87
-2 ... 693
He02.,
.i.S .. 397
19 .. 771
21.148
22 .. 526
158 .. 957
159 .. ",,60
159 .. 959
J.60 .. 459
160.95&
[58e10\3
158.017
151 .. '97'9
.1.57 .. 858
1.57 .. 709
-21 .. 601
-20 .. 322
-1'1.161
23.905
25 .. 285
151~53.1.
28 .. 046
29 .. 4)0
16J...449
161.941
162.'t31
lb2.9L9
16).'t04
157 .. 33~
157.114
156 .. 813
156 .. 611
-16 .. 39"
-15 .. 630
-14.92:9
-14.285
-13.691
156~932
2b~b6b
9[.~2')
7g e ')Qq
92.028
92 .. 51 4
9l .. "HJ"
80.034
80 .. 456
80e866
30 .. 814
32: .. 198
33 .. 582
34 .. 967
36 .. 352
L6~ .. 887
164 .. 3Mi
164 e 848
165 .. 325
lb5~ 198
156. .. 329
156 .. 030
L55~ 110
155 .. 378
155.025
93 .. 438
93.815
94 .. 30'5
94 .. 719
Q5 .. 121
81 .. 264
81.652
37 .. 138
39.124
B2:~02.9
40~511
82 .. 396
82.154
41 .. 899
166 .. 271
166 .. HO
167.209
167 .. 676
168 .. 138
15" .. 658
154521b
15.3 .. 878
1'.>3 01 410
1503$044
9J.~OOl
79 .. .1.5.1.
[oJ
[2]
[8071(1)
[2]
[352](1)
[2Al J
[29000]
[2]
[84l1](1)
{30000]
[2J
43~286
-,23.04>b
-18~U8
-11 .. 23"
-13.141
-12 .. 630
-.1.2. .. 15 ..
-11 .. 710
-1l.Z91t
-10 .. 903
-10 .. 537
-10 .. 191
-9 .. 865
-9 .. 557
98 ~304
98 .. 0&16
51.625
53.018
54.411
55.805
51 .. 201
17Q.879
111.J30
171 .. 780
172 .. 226
172 .. 612
150s23'"
149.1.;!6
111!t9 .. 2Dl
148 .. 617
IItS.US
-8 .. 008
-7 .. 791
-1 .. 584-7 .. 385
-7 .. 191t
13.974
U.987
14.Q02
1'uOl1
lolit .. O]4
98.92'5
99 .. 226
99 .. 520
99 .. 80'1
tOO.092
866186
86 .... 60
86 .. 1211
866993
87.253
58.598
59 .. 996
61 .. 3<;15
62.7'96
M .. 199
113.US
173 .. 562
1 74~ 005lH .. H7
174 .. 881
147 .. S84
147 01 025
146 54S6
1lt5 .. B81
-i"CU,"::
-6 .. 837
-6 .. 668
5100
5200
5100
5400
5500
lolit .. 052
1"4 .. 010
14.090
lo1it .. Ul
lolit .. l33
.1.00.370
100.643
100 .. 912
101 .. 175
lOlg434
87 .. 507
87 .. 7S7
88 .. 003
88 .. 2"
88 .. ~82
65.60~
67 .. 009
68."17
&9 .. 827
71.239
175 .. 32"1
175 .. 161
1165207
11& OI M5
111 .. 083
5&00
5100
5800
5900
6000
14 .. 156
14 .. 160
101 .. 68'9
tOlg940
14 .. .c:O~
LOl~.l81
14 .. 2.]0
l'h257
102.4)0
102. .. 669
88 .. 71'S
88 6945
89.111
89.]94
89.613
13.920
o\bOO
4100
4S00
4900
5000
13 .. 9.29
13.939
13.949
13.96.1.
48.84)
a4~418
91 .. 320
97 .. 0&56'117 .. 984
12 .. b5't
H~070
15 .. 4<;10
16 .. 911
lB .. ll>
Dec. 31, 1976
177 .. 521
171 958
5
17& .. 398
178 .. 836
119 .. 274
a'H.ZM
-6 .. 98&
-6 .. 724
-B .. n4
-8..)6
-6 .. 507
-tu351
142 .. 225
-0 ... 2QO
-6 .. 056
-5 .. 916
-5 .. 182
-Sg651
lU.589
140 .. 9"'2
I~O .. .290
139.. 6H
138 .. 959
-5.526
-5 .. 4Q.\
-5 .286
-5 .. 112
-5 .. 0'2
1.. ", .. 692

1,,"~.O91
1430418
1,,"2: .. 853
(J
IAIB1C::- [3.4931
10-
X.
115
= 167.9
kcal/mo~
S+
= [2]
] g3 emS
The adopted value of 6Hf'O .: lS6.911.0 kcal/T:".ol is calculated as the sum of nHf(j(Sf ,g)
CAP) of Sf
B46729
85.033
85 .. 330
85.b21
85 .. 907
4100
10200
4300
10<\00
10500
44.. 675
46$0&3
47 .. 453
93 .. 103
83.443
70.05625
Heat of Formation
-38 .. 265
50 .. 2)"
U.9L2
S3~776
84 .. 101
<;15 .. 512
<;15 .. 893
96.263
96 .. 625
96.917
S-f:: [1.59J A
ionization ~otential lP(ST'l) " lD.29~0.3 eV (237.29 kcallmo1).
-9 .. 2.5
13.Q04
11.0 kccU/mol
F-S-f = [100]
Bond Angle:
-102.974
.1.52 .. 608
1525157
151 .. 695
151s216
150~ 734
13.885
13.891
13. a<;l7
Bond Dis'tdnce:
-58 .. 591
168 .. 601
169.05'9
169 .. 518
169.913
170.427
3600
3100
3800
3900
4000
11.0
w. cm 1
[25000J
of SF
= -70.42:!:4,Q kcal/mol Q) and the
The vdlue of IP is th electron-impact appeara.'lce potential
".
6
(3.) since recent photoelectron (fE) spect.rometric studies on the related dihalides Se1
2 (~) and Sir '] (~) show that their
ddiaDatic ionization potentials lie 0.22 and 0.1:0 eV, respectively, below the corresponding vertical values.
The adopted value
of IP is bracketed by the accur-ately known adiabatic values for SC12(9.4~~0.05 eV,

close to the IP for atomic su::'fu!' (lO.35 eV, ..).
1)
and SiF 2 (lO.78!0.0& eV, ,::) and is

MO calculations (..) predict IP (SF 2 ) :: 9.6 eV.
Several fragmention appearance po'tcn'tia15 for the ion-molecule systl1'.8 SF / !SF 6
(!. 2.),
SF 2 + /SF 1.1
(~).
and Sf / INSf 3
have been ~portd and provide alt~rnute paths leading 'to lIHf O once the ion formation processes a.re assigned.
reactions faI" the forma'tion of SF~ + to calculate lIHf
values which cove!'" the range 146-342 kcal/mol.
(~)
We use plausible
The scatter in 'these
ioniza'tion pI'ocesses have been incorrectly assigned, or perhilps more likely, 'the
processes involve 81<CeSS kinet:ic and/or exci'taticn energies.

Our ~Hfo value dt 29f1.15 :< i!i 167.9 kcal/rnol.
In addition, we find 'that 'the primary bond dissociation ener-gy DO{SF+-Fl is
8L1 k~al/rnol w~ich when compared wi~h JANAF ~3 values (1) for Sf 2(91. ~ kC~11/mo1) and SF 2 -(58." kcal/moU indicates tha.'t the
trend j.S D3(Sr
) ::: D'O(Sf ) > D (SF
).
Si011)l1r trends in bond dissoCl.<ltion energies
2
O 2
2
neutrals of phos:pnorus and nitrogen difluorides.
hdVC
been reported (~) for- 'the ions and
1:>1
orbital.
The Walsh prediction is supportt:'d by the resu.lts of theoreticdl studies (~.
g,
(~, g) for the isoelec'tronic molecules SC1 , OF 2 , and OC1 2 ,

The
2
S.-f untibonding and F-F bonding, but its binding energy (~) sho\ols only a small positive angular dependence.
dssignm~nts of the bands in the PI: spec"Lr.'l
orbital is
We would expect
then that removal of an electron from this orbital should be accompdnied by a small increase in the bond angle. We adopt a bond
angl~ of 100 0
which corresponds "to roughly d 2 0
illcrease from 'thaT. for Sf 2
als; expected to produce u.pon ionization d decrease in the S-f bond hmgth.
St"2 (DO;;: 87.1 kcal/mol) and
relatively small.
<.!).
The antibonding nature of the
However,
8.
comparison of the S-f
'TI
-I
::E:
rn
::D
iii:
o(')
::E:
rn
iii:
n
".
;!
and ~) and
hI
".
r-
Heat C,,-!>dci ty and ~~~_r:?.EY

According to the Walsh coC'rel,,"tion diagram {~} for non-hydride AB2 molecules. 'the mos'! loosely bound pair of clectrons
in Sf 2 is in a
c....
:z:
from Sf which was measured by Hildenbrand (~) in a mass spec"tr'al study of "the pt'Oduct5 formed from the ~action
2
2
with C at about: 1500 K.
We increase the uncertainty in IP to .to.3 eV from the value (.to.l eV) -'!!5signed by Hildenbrand
values indicate that tlithe!' the

17.200
77.713
78 .. 209
78 .. 681
AHf'29S~15
0.101 gibbs/mol
Electronic Levels and Quantuzn Weights
1
State
'i' cm.&i
t
.... K.
lO~
761
U .. b?Q
12.109
AMfa ':: 166.9
(2S1 J
AH,.
10 .. 740
13 .. 329
HOO
3200
HOD
3400
3500
5299.15 ;: [62.96
[2A
U.432
2800
2:900
3000
F2 S +
GFW
J
2v
kcal/moJ
If'-If'_
-2.685
71 .. 211
73.200
l'i .. 91oa
76.510
2100
::r
!II
-(G"-W...)(f
12.718
12.995
U .. .lS9
Z600
'<
So
.00
700
.00
.0.
lOOO
2100
2.200
2300
2'000
2500
~
'1lI
Cpo
(SF 2 +)
GFW=70.05625
_ _ _ _ glbbs/mo l - - - _
T,"K
JON
Point Group (C
orbital is
streng'ths in
" 91.'" K;-dl/mol) would seem to indica'te ~hat any changes in molecular p.:rrameters are
to
r-
rn
Yl
.....
U)
We adop1.
;;; 1.59 A which amoun'ts to only a 0.002 A reciuc'tian from that for Sf 2 (;).
Our
estimated molecular parameters appear reasonable in comparison with those for SifZ (1).
The individua: mOr.',ents of inertia are:
2
39
39
IA = 1.2375 x 10- 38 , I
.: 9.3597 x 10, and IC;;: 3.0157 x 10.
g cm .
B
''';8 calculate the vibra'tional frequencies from the force constants "fr = 4.7 .and fo./r2 = 0.lI9 l"'.dyn/A.
The stretching force
CD
N
constant efC") is estimated from "that foT' SiF
'V
'V
(l) and pr
(.!l).
We obtain "the bending force constant from the ratio ...
2
2
::; 9.59 which is 'the value calculated for 5i"2 {.!).
The changes in our fr'equ~nci~s on going from SF 2 to SF 2 are
dlso predict from this diagram that "the two 2Al .. 7Bl spacings will strongly depend on "the bond angle.
This is
5uppO["~d
We
at least tor the first spacing by PI: studies (~, J.2) on SC1 , OC1 , dnd or 2 " Based on the similarity in the bond angles for
2
2
l
Ot"2 (2) and SF
(~), we es'timd'te the first 2/\1 ... ~l spacing to be somewhat greater than t~at for Of 2 + (23471 em- g>. The
2
PE spectra for Se1
(~) and OI (~) do not provide suppot't for the existence of a second .f.A.l statc:.. This state h.'!s been
2
l
2
observed, however, in the PE spectr'uIT, of OC1
(g).
These results show for OC1? +- that
second L 1\
s"tate lie.s 2258 cm2
l
l
above the rirst 2Al state.
We include a
2Al state _at 28000 cmfor SF']'f.
a +
2Al.spaCing of 3000 cm- .
We
s~cond
E:!stimate a somewhat la!'"ger spacing for

jor'
OC12+'
The relative. ter-m value for
c:
r-
:in deret:'ment. with the view thaT. thtl bonding in the two molecules is very similar.
The electronic configurations of the ground and excited sta1:es are predicted from the Walsh correlation diagI'dJIl (IO).
en
rn
iii:
rn
:z:
-I
W~'th
based on "the ract that the bond angle J_n Sf 2
pred1cted 'to be smaller than that
upper most sta.'t.e (21\2) is es'timated from that: for OF Z + (.!1).
References
~: g~Nt: ~~~~:~~~:~~~cil/a~~;~: ~~~~~)7~~d8~~f2a~h~~30-75;
3.
II.
S.
S.
7.
8.
9.
10.
11.
SF 2 -(g), 12-31-76.
B. 50101,lki, P. Xosmus, ar:d H. Bock,{~hern. Phys. Letters, 26, 20 (974).

N. P. C. Westwood, Chem. Phys. Letters,~, 5~8 (1974).
~
U,S. Natl. Bur. S'td. NSRDS-NBS 26, June, 1969.
A. L. COlT.panion, TheON;'!. Chim. Acta (Serl.) 25. 268 (197'2) .
V.
DibeJer .and f. 1. Mohler, J.
Natl.Bur. Std. 40, 25
O.
A. Muller, D. Behler.
Krebs, Z. Anorg:-Allgem.
357, HI4 (958).
P. W. Harland, D. W. H. Rankin, and
C. J. Thynne. In"t. J. Sptlc.
Phys . .!d. 395 (1974).
A. D. Walsh, J. Che!\l.. Soc. 1953, 2255 (1953).
R. J. Buenker and S. D. Pcyerrrr:Jl.Off, J. Chern. Phys . .::2., 3682 (966).
13: 1: R: ~~;g~~~:' L~' H~dg~~~s~: t~n~in~~r~;gg j. a~~ g~r~~n~~DJ~e~~yS ~. c~~~~ .J~Y~05( l~~~~' (1971).
F2 S+
CD
....
q)
CI
!-
CD
';"
CD
:::r
..i!
..
sur.rUR DHL.UORIDE UNINEGATIVE: ION (SF 2 -)
:::r
:D
SULFUR
D,FLUOR,DE
(IDEAL
GAS)
UNINEGATIVE
ION
( SF2 - )
l:.HfO ::
Point' Group [C J
2v
S298.15 :: [6:3.9 t. 0.2] gibbs/mol
F 2 S-
-...Z
P
~
-"
CO
<I
[-93.S 1: 15.5] kca1/mol
F2 S-
Ground State Quantum Weight'" [2]
GFW=70.05735
Vibra'tional Frequencies and Degeneracies
III
70.05735
b.Hf298.lS :; (~95.2 ~ 15.SJ keal/mol
:""
GFW ::
(IDEAL GAS)
T. "K
...
----oibWmol----.
Cpo
-(GG-W. .){T
S"
0
,00
-1
~~
.kcal/mol
U"-W...
-2 .. 8'8
"lit'
AGI'
[2!l5J(1l
-9) .... 80
[594](1)
0'.
11 .. 989
63 .. 89""
63 .. 89'"
0 .. 000
-9S .. 226
-96 .. 069
70 .. 44:0
12.001
12~ 107
1.1.09""
6),,968
67 .. 529
70.410
6]",8Q.,.
0 .. 022
-96 .. 01"
64 .. 3750
65 .. 303
.1, .. .262
2.553
-95 .. 2)7
-96 .. 363
-97 .. 314
69 .. 9'110
S.2 .. 58S
42.007
600
100
800
.0.
13 .. 325
13 .. 411
12 .. 619
7" .. 685
76.691
78 .. 293
79.733
J~l!r75
-98 .. L18
5 .. 216
-U.9S<\
-111. .. 820
-113 .. 210
-113 .. 727
.00
1000
13 .. 510
11 .. 639
13 .. 689
66.360
67 .. 434
68.41H
69 .. 464
10 ... 38
6.568
7.929
9 .. 295
-96 .. 2""3
-96.103
-95 .. 779
-95 .. 289
-95 .. 977
-9l.845
-91 .. 662
!;)
1100
1200
13 .. 126
81 .. 039
13 .. 755
1300
HOD
1.500
138778
13.796
13 .. 810
eZ.Zl'S
IH .. :nl
73eOU~
8'0 .. 359
85 .. 311
73 .. 190
74.521
14.795
16 .. J. 76
1600
1700
.l600
1900
13 .. 822
13 .. 8.32
.1.3 .. 041
13 .. 848
13.854
86.Z03
87.0'H
51 .. 8)2
88.580
89 .. 291
75 .. ZZ9
75.900
76.541
77 .. 1'55
T7.14ft
89 .. 967
2000
H .. l4l
-U"'.188
-8'9.435
L2.040
-Hh6'j!
-67 .. 162
-1l5 .. U'IJ
-8~~8S1
-1150 .. 592
-116.067
-62 .. 506
-80 .. 127
17.'557
18.940
20 .. 324
2l.. 708
.2:.h09.1
-116 .. 545
-1l7 .. 026
-11 .. 714
-75.272
-72 .. 305
-11.7 .. 998
-H8 .. it88
-61.783
10 .. 615
9 .. 617
8 .. 840
8 .. 087
1 .. ~O7
18 .. 310
78 .. 55S
79.379
79.886
80 .. 314
24.",7<)
25.665
21.252
28 .. 638
10 ... 026
-118 .. 980
-U9.lt76
-119 .. 974
-120.1t76
-12.G ... 'H'J
-65 .. 238
-6.2 .. b65
-60 .. 012
-57 .. 457
-5"'- .. 32.2
6 .<::25
5.108
5 .. 232
.... 192
31.413
-121 .. 485
-121 .. 993
-122.504
-123 .. 0Ul
-12J.53S
-52 .. 164
~9 .. .aa
-""-be 197
-4"'e081
-1.24 .. 052
-38 .. 60,,"
-35.839
-33 .. 059
-30.260
-21 .. "9
2500
2600
2700
2800
2900
3000
lleS7l'
13 .. 87'"
13 .. a81
13 .. 883
13 .. 885
9Ze9,z9
9) .. 453
9.3..951
94 .. t,.+\
9Jo. .. 'H5
80.847
81 .. 10oft
81.747
8le 116
82 .. 59)
3100
13~ 861
13 .. 888
13 .. 889
13 .. 8'91
13 .. 892
95 .. 310
9'5 .. 811
96 .. 239
96 .. 65.3
91.056
Sle998
83 .. 392
81.714
84 .. 147
84 .. 510
HOD
.3300
3<1>00
3500
'511) .. 612
91 ... ,.228
91 .. 818
92 .. 385
1600
HOD
3800
3900
4000
1.3 .. 893
13.894
91.1t41
97 .. 828
84 .. 86'"
85 .. 209
13~a94
98~199
85 .. 546
13",895
13 .. 396
98 .. 560
98 .. 911
85 .. 87&
86s197
4100
4200
4300
4400
13",897
Us897
99 .. Z54
99 .. 589
99.916
100.236
100e548
86.511
86 .. 819
",sao
1l",S98
13 .. 898
13 .. 899
4600
.. 700
4!1100
13",899
13s900
13",900
100 .. 854
J.Ol .. 151
101 .. " 5
4,t:JQO
5000
n.q;:H.
L3.901.
5100
13.901
1.1 .. 902
ll.90.z
ll.90Z
-124 .. 57",
H.U2
-125 .. 091
t,.Z.S2L
43.910
-12 S .. b,U
-126 .. 15)
45 .. 299
4b .. b88
48.078
..9",467
50.857
-126 .. 682
-127 .. 21.1
-121 .. 152
-128 .. 292
-128 .. 831
52 .. 247
S3 .. 636
55 .. 02.6
56 .... 16
57a806
-129 .. 37"
-129 .. 921
-1 .. 4,92
1~1t59
-U6.083
"'136 .. 659
-137",214
90 .. 535
90 .. 766
90 .. '994
9.1. .. 211
'1.438
73.097
7.ft.48'l
-137 .. 815
-138.39111
7S .. U!
-UI .. 981
-1.)9.568
-140.. 157
77 .. 268
18 .. 658
De.c. 31, 1976
-.1.8 .. 919
-16 .. 052
-13.1toZ
-1.3.1..512
66 .. 146
61 .. 536
68 .. 926
10 .. 316
11 .. 707
103 .. 588
10.1 .. 834
100\.076
lCi".. 31"104 .. 547
-24.619
-Zi .. 171
-131 .. 020
89~318
13 .. '903
~1..352
-10.266
-1.3SAt
-11, .... 29
89 .. 510
89 .. l:.'IlfJ
9QaOM
90.300
11.901
11 .. 90.3
13 .. 903
U .. 904
13 .. 904
-70~306
-UO.468
101 .. 112
102 .. 013
5500
5900
'DOQ
87 .. 0\14
81 .. 702
18.j!)/t
39.H3
S9 .. 11ll6
60 .. 586
61 .. 976
&1 .. 3bb
&4 .. 7'$6
5600
5700
5800
87.,1.20
n.&Ol
30ft. 189
35.577
36.966
-117 .. 511
87. 9!l1 5
.!J8 .. 262
88 .. 534
68 .. 800
89 .. 062
102 .. 288
102 .. 558
l02.823
103 .. 083
103.338
5200
5300
5400
la.o.n
U.I;.J.7
13..859
13.863
13 .. 861
13.S7l
13 .. a74-
2100
Z200
2]00
Z..,OO
3 .... 667
29.151
26 .. 220
22.189
10 .. 666
72 .. 202
["79JO)
Log Kp
-132 .. 127
-U.l .. 685
-13.1.l4S
-131.808
-134 .. 173
" .. 420
1 .. 394
10.381
13.182
16, .. ]89
-134 .. '41
19 .. 408
-13S.5U
22 ... ,"5
25.0\81
l8 .. S36
17 .. 169
15 .. 6H
J. ..... 265
12 .. 880
11 .. 675
6~789
4 .. :185
4.006
3 .. 65]
.i .Jll
1.013
';:: .. 1U
2."8
2 .. 189
.l..9lt5
1 .. 714
1..495
1 .. Z86
1 .. 088
0.900
0 .. 119
0... 547
Bond Distance:
Bond Angle:
S-f:: [1.63] A
[2J
f-S-f'" [130]'"
IAIB1C'" [2.8563 :x 10-115 J g3 cm
Heat of formation
We calculate the adop'ted value of llHfg :: -93.SI1S.S kcal/mol as the difference between Il,Hf CSF ,g) :: _70.42.t4.0 l<:cal/mol
O 2
TIle value of EA is estimated from a
2
consider-ation of trends in the electron affinities for ot'her S-F species (1).
These datu. follow d regular pattern among the
q)
and an es'timate of the elee'tI'on affinity of EA(Sf ) '" 1.O~O.5 eV (23.06 kcal!Jnoll.
even- and odd-electron molecules, with the odd-electron molecules having, ~s expected, the higher elec1:ron affinities. Within
edch even- and odd-electron series, the LA values progressively increase as the number of fluorine atoms <lre increased in
the ions.
The only other estimate available to compal" with our result is r:A :: 1.2:tO.5 eV.
This estimate was made by Hild~n
Our' lIHf o value corresponds to a fluoride-ion affir-city for' Sf of IA :: 36."l7.0
brand (2) who used a method similar 'to ours.
kcal/mol. and d!UO at 298.15 K is -95.2 kcal/mol.
Tn addition"we find that' the/rimar y bond dissociation energy
Docsr--r;
is
68.7 kcal/mol which when compared with the values for SF (91.' >(calflr.ol) and Sf (87.1 kcal/mol) indicateS That the trend J.S
2
2
D CSf24-) ~ D3(5f ) > D CSf -}.
Similar trends in bond dissociation energies have been reported (..) for the ions and. neutrals
O
2
O 2
of phosphorus and nitrogen difluorid~s.
'!.)
p:"",dict thcr.'t SF - should be reasonably stable at: moderate 'temperatures, with dissocidti .... e ionization
2
(Sf. Y-) becoming thermodyna.mically favorable above 1500 K.
These predictions are qua11t.J.tively supported by the observations
JANAF data
of Harland ana Thynne {::,.
2.)
who have observ.ed SF 2
in the negativt:. ion mass spectra of SiS' SF a.nd SfSC1.

4
The temperature
of the ion source W<'JS reported as around 325 K.

H~at
Cap_<!~
a.n ';'1 ~ orbitdl whose binding energy falls r!\drkcdly with an increase 'in hond angle.
should be accompani.ed by a large increase in bond angle.
is in
We predict then t'hat electron capture by sr 2
Based or. the bond angle repor'ted for' 'the isoelectronic valence (21
electrons) molecule Ctf (135t:IS", 1), we estimate an angle for Sf - of 130" which represents a 320 increase frOll'. that for Sf 2
2
2
q). The addjtion of an ~ntibonding elec'l:ron. to SF, should also prcduce an
ir. the S-f bond length. We estimate re
(SF 2 -) :- r3(CL-F~3~ l.f)J A ,:!,) which :~;responds to.T'e(S~2-) -_~(SF2)2:: 0.038
I A :: 1.5139 x 10
, IS:: 1.3769 x 10
,and
:: ..... 370.1 X 10
g cm .
We calculBte vibrational frequencies form
force con:>t:ants f := 2.0 and
The individual moments of in-ertia are:

(I
0.27 mdyn/A.
These fOl'ce constdntS
dre estimated from those for' C.f 2 (fr :: 1.94 dnd fair') :: 0.26 mdyn/A.) which are
from the bond angle and vibrat:ional
frequencies rcpor'ted by J-i..amantoY et 81. (2..).
Our frequencies on going from
to Sf - show a large dect"case, in dgreement with
7
the view that the addition81 antibonding electI'on weakens the bonding in the
anion relative to the neutral molecule.
molecule.
-0",210
-0 .. 344
spectr'oscopic information is available on these st~t(!S for isoelcctronic moleculs which would allow us to estima.te the relative
term vdlucs.
We speculate that 'these levels lie above 2DOOO cm- 1 , and thus, 'their contributions 'to the thermal fUllctions dr-e
The Walsh correlation diagram (~) predicts a ground stata electronic configur-ation of 2Al for a 21 valence electroll
In addition, the existence of two doublet excited states is highly probable.
We omit thesto e:;<:ci,ted states since no
probably sto.a.ll below 30QO K.
-0 .. 597
-0 .. 116
31.604
-0 .. 832
-0.943
-1 .. 0S1
-1 .. 155
-1 .. 256
34 .. 681
17 .. 766
40e 862
43 .. 961
.. 1",082
-1 .. 354
-1.."8
-1 .. 5011tO
-1 .. 628
-l ..
ns
Refe1'ences
1.
2.
3.

Sf 2 (g), 6-30-75; Sr-(g>, SF:j-{g), 5f -(g), SfS-{g), and SF/(g), :'2-31-15; C.tFeg), 9-30-65;
4
Sr -(g), 6-30-77.
5
D. L. Hildenbrand, J. ?hys. Chem. 22, 897 (1973),
P. W. Har-land, D. W. H. Rankin, and J. C. J. Thynne, Int. J. Mass Spec. and 1011 Phys.
~.
~.
395 (1974).
4.
P. Harland and J. C. J. Thynne, J. Fhys. Chem.
5.
P.
5.
A. D. Walsh, J. Chem. Soc. :i953, 2266 (953).
7.
G. Ma1!lilntov, E. J. Vasini. M. C. Houlton, D. Go' Vickroy, and T. Ma.ekawa. J. Chern. Phys. ~.
w.
Harland and J. C. J. Thynne, J.
en
m
m
-t
and Entropy
According to the Walsh correlation diagram (.) for non-hydride AB2 molecules, the mos~ loosely bound elect:"On lfl Sl'2
0 .. 383
O .. U5
0 .. 074
-0 .. 071
-o.4n
:.x::
:I>
Phys. Chet:l.
4031 (1969).
2.., 3517 (1971).

3lJ19 (1971).
F2S-
:I>
tIDEAL GAS)
SILICON DIFLUORIDE (SiF 2 )
D,FLUORIDE
SILICON
(IDEAL
GAS)
AHa
F2 S I
(SIF2)
O ::
.----------p~~-------
o
1O0
<0.
lO.
3
.0.
.0.'0.
500
1000
1100
1200
1300
14100
I.S00
L600
1700
l800
1900
lOOO
2100
:Z200
i300
,,'tOO
~SOO
,,600
2100
2800
2900
3000
3;'00
3200
,HOG
3'e00
3500
3600
3700
1800
HOO
~
"t:I
::r
!II
'<
::r
\I
FI
:u
J<
flo
Cp.
S'
0. 000
8.2.98
0.000
Sl.Ut.
51 .. "9'"
9.1t76
lO.U8
61 .. 29S
-(;,,-II"_)rr
-2.'16
-1.. 87&
6l .. 234161.2.98
-0 .. 983
a.. 000
a 3.. 537
3.510
-1~O.915
-1"'5 .. 326
52: .. 9:J1t
64~531
4 .. 150
6 .. 15't
7 .. 475
-1>U~128
66 .. ~~1
67 11 353
8.810
-146 .. 038
-146 .. no
-1 ... 1 .. 399
-148.05.2
4!io .. 59S
40 .. OM
350.793
32 .. 35'
65",508
1l .. 591
13.b39
11.. b13
17 .... 43
18 .. 619
19 .. 105
80 .. 715
81 .. 651
68.,21369 .. 0)2
69.. 811
10 .. 555
L3c 10J.
L3.. 1""
1.3 .. 14.
UclbO
U .. 715
lJc 787
U .. 198
L3.S08
U.8J.O
13 .. 8lJ
-148 .. 608
-1't9 .. 306
-149 .. 909
1J...21)ft
82 .. 5~O
83 .. 17Z
U .. 157
84 .. 900
850 .. 606
71 .. 941
72",589
73..210
73.,80b
14.. 379
16 .. 958
18.330
19 .. 703
21.073
22.-'55
-L"'2:~810
-lSS.D.H
-U5 .. 223
-155 .. 't11
-155.601
81.1 .. 219
14 .. 9l9
ZJ .. 833
2.5,.212
-1,5511791
-155 .. 982
26,,593
27 .. 974
-U& .. 174
56 .. 920
15 .. 4bO
87 .. 53-4
88 .. 1,,;:
88..680
15i o 972
7b .. 4667b .. 9"'3
69 11 ua
89.. 150
9G.ZH
90 .. 739
91 .. 200;1
91.661
92 .. 103
9.: .. 530
92.9Vt
93 .. 34b
13.893
1.3.900
'H.. 1H
9't .. l.l8
94 .. 488
71 .. 40b
77.. 853
78 .. :tB7
78.708
7":I .. U1
79 .. 51'1
19 .. 901
80.1.11
80.. 644
81 .. 001
81 .. 349
8leb89
8,.021
8.2 .. 340
80::.,61))
1,3 .. 908
9lt .. 850
4000
U .. '917
95 .. .:0l
HOD
4.:00
13 .. '921
9') .. 5,,6
95 .. 88!
96.210
96.530
96 .. 8,.4
82: .. 91]
14.. 009
llt.02b
.1.4004,
1'.11065
97.152.
97 .. 453
91.1 ... 8
98 .. 0,37
9810321
8lt.428
B410 102
8lt.,91i
1400861411108
140132
1't1l1.57
1't1ll.51
.l,411 2l0
1't 1l 2:38
l,'t o l61
1't1l297
14.328
4300
. . 00
4S00
ll.9!JO
13.9b3
13.. 971
4600
4100
41)00
4900
5000
13~992
5LOO
5200
5300
HOD
~500
5600
5100
5800
5900
6000
lo..LS4
-lltl.286
-11tl .. "8
-141 .. 617
-Hl.OOl
-14ha17
-1" .. 586
-Ul .. 194
-1"'1.919
-HZ.l12
-142 .. 315
-1<\2 .. 587
u.a~o
!J..9"a
leU4-
11.. 862
14 .. 224
1510 590
il .. B36
DoSSib
-LotZ .. 991
BJ.,&!16
al.. 573
63 .. 864
8 4 10149
.H~505
:=
3 kcallmo.1
F 2s
-140.5 :t. 3 ked/mol
29..356
30.739
3le122
...i3.S0b
34.890
36,,275
31.. 6ttl,
)9 11 047
40.413
'tl.. 82.l
1t3 .. l0a
44. 590
45&985
... 7 .. 315
48..165
50 .. 157
51&549
52 .. 9,.2
5'-331
~S ..
n2
57 .. 129
58~5Z8
-1;0 .. 361
-156.561
-156 .. 756
-156 .. 953
-.1.57~Ul
-lS7.3S0
-15le;;1
-151 .. 151
-157 .. 954
-lS8 .. 158
-158 .. 3h2
-USc 5.69
-1.50.131
-250 .. 846
-250 10 955
-Z51~067
-.251 .. 119
-Z51~2.93
-251 .. 401
-Z!H .. 520
-25L.f.36
-2.51 .. 151
2l .. 0IC
-151 .. 621
-152 .. 065
-iS1 ~885
-151 .. 695
-151 .. 49"
10 .. 711
19.. 5~9
18 .. 441..
17."9
-151 .. ,,04
15.744
15 .. 001
b .. 911l>1
6 .. 622
6 .. 318
6.027
5..10\9
5.48'+
64.. 1.39
-252 .. 321
98*600
98 .. 814
99 .. lIt3
99.401
99.. 661
85.,748
tI 5.. '99B
36 .. 243
86.484
80e 722
6~ .. 5<\b
-lS":II't3b
-252: .. 549
-25Z.6CJO
-252 .. 771
-252..8Sl
-10011555
-91 .. 518
-94 .. S9b
-91 .. bllt
-S8eb30
99 .. 921
.100 .. 1.15
80. .. 955
87e185
87e411
87 .. 634
IUeBS]
J.OO .... 22
100...661
66.956
68e168
69.. 18,
71.199
12.619
14 .. 041
15~466
7bo894
18 .. 326
Dec, 31, 1960; Sept. 30,

Dec.. 31. 1966; JllII.<O 30,
-2:51. .. 990
-253.098
-l'B.205
';'25~ .. 3U
-Z53.415
-85,,6,,"0
-S.2 .. b49
-19 .. 656
-16 .. 668
-73~6n
l;
100 0
l>
z:
59'
!AIBIC::: 3.20008 x 10-
115
1.
cm
l>
"'11
ooof
Heat of formation
M.:trgr.;tve, )(annan, and Pease
::J:
(~..> have reported some a.pproximate equilibrium constants for the reaction Site) ... Sif (g) =
4
2 SiF Cg). These were calculated from yields of pOlymerized products and a knowledge of the 't:o't:al system pressure given in
2
U.S, p"tent No. :2 ,81.j0 ,598 (1958). The data are subjected to a third law analysis using the present JAMAr functions (~) <inc
yield ilHI'29S = 92:!:11 kcal/mol, which gives ilHf'hs(Sif g) :: -14h5 kcal/mo1.

2
Ehlert and Margrave (~) and farber (~l) have de'te!"t!lined equilibrium contants mass spectrometrically.
law analysis of the data is shown below,
We adopt Mlf
29S
::D
i:
o(")
A 2nd and Srd
(SiF .g) :: -lllO.5:t3 kcal/rnol.

2
t.Hr
(1)
(})
(~)
(~)
10.138
9.811
9 .. 503
9.ill
5.. 2l9
Z98
2nd law
::J:
Kcal/mol
Points
12
80.2H4.1
Sa.O.!3.0
1395-1543
12
-S. 3.!}4.1
-lS.Ot3.0
-E.6.!9.6
-140.7
-IIL6! 7.5
-33.411.8
-lO,Q!-S,}
-141.0
-2.0t 0.3
-3, 2O. 3
a.hO.S
-140.7
12
10
1395-1543
1,590-1"182
lfIll,Hf'29S(g) is calculated from the third law M{r
<,U,
Using JANAF values
we calculate IIHa
O=
2S8
using auxiliary data
283,7:!:5 kcal/mol for the process Sif (g)

2
I.; ,6~9.
-1~0
.1
Within 2 kcal/r.;ol
the dVeI'age bond energies in Sif (g), SiF (g), d.nd SlF 4 (g) are "the same.
3
2
The electronic levels are adopted froID the ultraviolet spectral work of Khanna, Besenbruch, Bnc Margrave (4), Rao (S), and
(~). The vibr'ational assignments of '"'1 = 855 c,'!l.-l "symmetric stretch} and \1 3 ::: 872 cm- 1 (asymmetri~ stretch) of
Khannd e-r a1. (2,) are adopted. These assigrunents arc supported by the argon matrix studies of Mil1iglin and Jacox. (~). the neon
matrix and the argon matrix measurements of Hastie, Hauge, Bnd Margrl'!.vc (9), and the excitea state microwave work of Shoji,
of Rao and Curl
The
I
ga~
(~).
= 345 cm-l~ is adop"ted from the ultraviolet and microwave study

2
This assignment is dlso confirmed by Mil] igan and J.Jcox (.!!).
qJ).
The bending frequency assignment,
phase geometry was eSt"abl'ishea by RaQ et: a1.
:: 2.747 x 10- 39 , I
:: 9,506
\J
(12)
The principal rr.oments of inertia are:
from microwave spectra.
x 10- 39 , and Ie:: 12.25 x lO=-r9 g crr?
J. L. Margrave, A. S, Kannan, and D. e. Pease, J. Phys. Chern, 2.. 1200 (1962).

~~~: ~~~b~~~~C~i~:tg1a~~=~~_7~~(C), 17-13-66;
4 .. 309
.... 101
3,
]', C. Ehlert and J, L. Margr..,ve, J. Chem. Phys.
4.
:!..
~,
284
(1.1
c:
."
."
rm
i:
1066 (1964),
~,
2310 (1967).
(1970l.
5.
D. R.
6.
J, 1. Gale, R. H. Hauge, J. L. Margra.ve, and J.
7.
V. H, Khanna, R. H, Hauge, R. F. Curle, Jr., and J. L.
W. Hastie, J. Mol. Spectrosc.

~,
M~!'grave,
8.
D. E, Milligan and 1'1, E, Jacox, J. Chern. Phys.
9.
J. W. Hastie, R. H. Hauge, and J, L. Margrave, J. AJz. Chern. Soc.

H. Shoji, T. Tanaka, and E. Hirota, J. Mol. Spectrosc.
11.
V. 11. Rao and R. F. Curl, Jr., J. Chern. Phys.
~,
J,
~,
Chern. Phys.
4~1
~,
(972).
5031 (967).
4269 (1969).
10.
r.
CoO
Q)
II.)
ooof
3-31-57; Ca{g). Caf(g), CliF 2 (c,g), 12-31-68; SiFlj(g). 6-30-75.
V. H. Khanna, G. Besenbruch, and J, L. Hargr<1.ve. J. Chem. Pnys.

Rao, J. Mol. Spect.res.::.
m
z:
References
Si<g).
r-
!P
.....
Gole et a1.
TanakB, and Hirota
n
l>
~
(~).
Si(g) "" 2 reg).
m
i:
r-
Heat Capacity and Entt'Opy
2.
3 .. 3-42
6Hfj9a(g)'"
139S-1S43
1.
3.169
) .. 002
2 .. 8 .. 0
2 .. 684
~)._~~_
Drift
gibbs/mol
Reaction
4.985
4 .. 150
4,,526
3 .. 901
3,,108
3 .. 52:2
keel/mol
Caf (c) Si(g) = Ca(g) -+ SiF (g)

2
2
c"r 2 (g) + Si(g) :: Ccdg) -+ Sir 2 (g)
2Ci1F(g) .. Si(g)
2Ci!!{g) '+ 5H (g)
2
SH 'g) + SHgJ :: 2Sif (g)
Source
11.2.52
lO.SS.
-130.,219
-127 .. 265
-124 .. 301
-llle348
-118 .. ]82
85.. 493
F-Si-F
Co.
a :: 2
11.615
8 .. 799
8.)88
7 .. 998
7 .. 1.;28
1 .. Z76
-Z5;: .. 209
-252~095
12..611
lZ.lZ9
-1" .. 9'11-b
61 .. :UO
62el:;'3
(1)
62290
Bond Angle:
U .. 714l3.1"
-142.007
-139.063
-130,.,118
-J,.j)" 169
59 .. 928
345 (l)
872
Point Group: C2v

0
Bond Distance: Si-f:: 1. 591 A
1+.333
10.ft.il6
8!).,~35
'",.
26310
11.;.. 5!)~
-148 .. 136
-148 ... 41
-lAt8 .. 140
-141 .. &34
-141 .. 523
-115.,41.8
-11Z .. 45O
-109.,'11-82
-106 .. 508
-103 .. 531
78.511
-151 .. 069
-150 .. 105
-149.,84b
-149 .. 578
-149 .. 304
-149 .. 025
-1
.Ii
1.>4109
61.198
29 .. Sltl
27 .. 192:
1.5.. 202:
&) .. 49.3
-151 .. 065
-lSOe838
-150 .. 601
-150 .. J51
Vibrational Fl:'eguencieli .and Degeneracies
Weights
8SS (1)
'.,
,
1..04.119
-150~4t97
-251 .. 865
-2.51 ...980
100.901
.... Kp
-lItO.S03
-1~O .. 665
-1-\0 .. 8..::1
11 .. it59
11 .. 8t.3
U .. 6t>8
11 .. 814
LJeSSO
-1~O.SOO
~ua.ntum
'A,
iNFINITE
308.1.;20
U5.. 32.1t
J.O".811t
Z.126
73.200
H .. 1S1
16 .. 162
13.858
l>GI"
-140",30D
-l,,"l .. ZlS
-142.1 .. 3
0..020
69 .. 1t88
Uatll42
13.847
13 .. 853
AlII"
-UO.300
-UO .. ZSI'
-140.350
6Z e 5b8
13 .. 131
U .. 5~:'
AHfha .15
0.10 gibbs/mol
f.i~
State
__
61 .. 298
6J.. 728
12 .. 640
l.l::.93Z
13 ....90
U"-w...
69 .. '4&
6J. ...H\,J
6"'-564
67.221
Ij,d9b
~------~md------
u~fF-i~H TE
10.658
U .. SSl
12.214
B ...US
6Hfg :: -11j.0. 3 t
283.7 .t 5 ked/mol
8298.15 :: 61.30
GFW-66, 082306
Electronic Levels and
T, K
GFW :: 56.082306
~,
g.
2536 (969).
268 (1973).
2032 (1966).
Curl, Jr., P. 1.. Tjmms. and J. L. Margrave, J. Chem. Phys.
12.
V. M. Rao, R,
13,
M. farber, pr-ivate conunlU1ication, Space Sciences. lnc Oct:ober HI, 1976.
:.:2.
2557 (1965).
F2S
...
Q)
:I
II.)
....
CD
~
'V
::T
'<
!II
HYDROGEN FLUORIDE CYCLIC TRIMER (H3f::l)
::T
III
i=1
::II
1"11
:""
HYDROGEN
( J DE
<
:z
P
.....
W
CD
CD
II.)
GAS)
T, "
0
100
Cpo
-(G~-WI88)rr
62 .. 299
68 917
INFINITE
82.876
70 ... 83
68 .. 917
300
400
.00
18~J 11
200394
21 .. 931
6110 029
14 .. 582
19.308
600
700
2:3 .. 063
23~ 91'3
24 .. l'5S
25 .. .41>49
26~ 011
9(0290
93.246
95e')60
200
BOO
900
1000
HOO
1200
1300
1400
1'500
1600
1100
1800
19CC
26 ~62<;1
21e128
27.571
21 .. <;166
28~H5
0 .. 000
Ir"-tr'_
-3 e 8'55
.""'"HI"
-210. HO
6e~9! 1
69 .. 659
71 .. 128
O.. O~
1 .. 969
" .. 090
-ZIO .. 1I7
-19 ... 943
U2 .. 0U
-210 .. 376
-lSi .. 841
-210.510
-184~
690
103a 723
80 .. 721
83 .. 411
72~841
87 .. 03&
14 .. 615
16 .. 374
18 .. 087
79 .. 741
6,.'3"2
8 .. 695
11.132
13 .. 643
16~ 220
-210 .. 553
-210 .. 525
-210 ..... 39
-210 .. 301
-210 .. 122
-179 .. 521
-114.150
-169 .. 188
-164 .. 039
-1.58e909
65 .. 389
5,. .. 431t
" .. 220
39.8]",
34 .. 129
18 e 8'55
21 .. 543
-2Q9 .. 904
-209 .. 6'57
-153 .. 1'91
-1,\8* 707
-1'\3 .. 6)9
-138 .. 5'93
30 .. 556
-133 .. 568
l'lI .. ~61
C118e472
100.810
8l~HI
82~858
I03~00O
84~324
2<\ .. 279
-209~383
105.058
10(:.999
85~ 732
21 .. 056
29 .. 810
-209 .. 089
-206.780
87 .. C86
88 .. 388
8<;*643
90.852
1Il2 .. 020
32 .. 718
35 .. 594
38 .. 497
ZOOO
91~
Ilt8
44 .. 368
-208 .. 451
-Z08_123
-207 .. 184
-207 ~4>31
-207.0eq
2100
29 .. 72:8
-206~737
2'9~8e3
94 .. 239
95.295
'96 .. 319
";7.311
<;1.215
~l .. HZ
2200
Z3CO
11b.778
118 .. 165
119.4'96
120 .. 111
122 .. 010
50~3B
53~ 308
56.. 3[7
59.337
-206. :3801i
-206 .. 032
-205 .. 618
-205 .. 326
1Il9 .. 211
6Z~
tOO.!Zl
65~
lOl.OO6
101.867
102 .. 101
2600
2100
210e
2',WQ
30.455
30.540
300617
3000
30~6e7
123.19<;
124.346
125 .. 456
1260529
127 .. 568
3100
3200
3300
3400
3500
30 .. 152
30. all
300965
lO .. 'HS
30096l
129.575
129 .. 552
1.30 .. 501
131.4.23
132 .. 320
103 .. 525
104 .. 3123
105.102
105 .. 863
106.606
3600
3700
3800
310004
31 .. 044
310081
31 .. 11'5
31 .. 141
133.1'H
134 .. 043
n4.au
135.679
lO7 .. 333
3QOO
4000
JO .. 363
136 .. 467
lO8~O43
108.1'39
109.419
110.085
41 ..
~2Z
36'9
4 J0
68 .. 459
71 .. 511
14 .. 582
H~654
ElO~
733
83.816
86.
~H16
89~9Q9
'3 .. 098
96 .. 200
99.306
102.416
105 .. '529
4100
4200
4300
4400
4500
31 .. 176
31 .. 20 ..
3t .. 2)0
31. .. 254
31 .. 277
131.231'
137 .. ~8a
U8.723
139.441
14a~ 144
llO .. 738
111 .. 318
112eOO5
112.621
113.225
IOt1.645
1ll .. 764
lU .. 886
a80010
121 .. 1'31
460e
4700
4800
4900
5000
31 .. 2'99
31. .. 319
31 .. 338
31 .. 3'55
31 .. 312
tltC .. S32
1<\2 .. 811
lU.444
113.817
114.399
1l~ .. 91l
115 .. 532116 .. 084
124.266
127 .. 397
130.529
l33 .. 664
136.601
5100
5200
'5300
!)400
5500
31 .. 3SB
31.0\03
31 .. 1tl1
31 .. 0 l
3l .. ~"
IH~
066
116~6Z1
1"1t~616
145 .. 274
Ub.,438
117 ... 160

117 .. 6850
118 .. 202
118 ... 710
13ge 939
L43~ 018
5600
5100
5800
5900
6000
31 .. 456
31 .. 461
:)1 .. 478
31.488
31 .. 4'98
l41 .. 005
141 .. 562
148~ t09
148.647
H9.116
119",210
Il9 .. 103
l20 .. 188
120 .. 665
121 .. 136
141 .. 505
142 .. 1M
l45~861
F
-207. S t
liHf19B.15
J kcal/mol
.. 21[1.1 ~ 3 kcallmol
-204 .. 971
-204 .. 630
-lQIt .. 2as
-203 .. 946
-203 .. 610
-2:01 .. 765
-204 .. 605
-199 .. 9241
-195 .. 036
f-'F :: [2.5] A
Product of the Moments of Tnc:otia:
XA1a1c'"
The ent:halpy of J Hf(g) ... H f 3 (g} was t:aken as the mea.'1 of third law values which were determined froJ!! the equilibrium
3
Briegleb and S'trohmeier <1:) measured the vapor density of HF between 20 and 60 0 C and between SO
-128 .. 565
-I.Z3 .. 580
-li8 .. 6U
-113 .. 612
-108 .. 748
21 .. 0,83
2<\ .. 1'\8
21 .. 635
17 .. 561
1.:5 .. 887
1<11 .. '\02
13 .. 015
11.883
10.806
.. 533
6 .. 685
6.048
'5 .. ,\51
-\ .. 907
4 .. .195
-14 .. 11 5
-69 .. 911
-65 .. 111
-60 .. 336
franck and Meyer (~) measu;red C be1;wcen -20 and lOOC and between 100 and 700 torr.
Each investigation
p
fbI' the reactions n(j~f) ... (HFl
and repo:oted second law values 01 liH and t:.S.
At n :: 3
n
thl:'ir second law values differed by 2.7 kcal/mol, which was 'takt!l1 as an est.una te of error, while th~ third law values differed
U~dng
by 0.20 kcal/mol.
hlir
= -11.4.69 kcal/mol and. ;!!uxilL:lr'Y JANAf
29B
9~82'9
1 .. 939
8 .. 124
7 .. 375
Lipscomb's
(~)
X-ray studies of solid Hr Cf-f ::; 2.49
Hi-" gaseous polymers by elec.tron diffrac'tion.
crystelline HF.
-1
4000 cm
A}
~l-lfo
the~abl(!
JANAf Therlllochcmic<ll Tables:
Phys.~,
S.
M. Atoji a.nd W. N.
I,
6.
J. Janzen and L. S. Bartell, J. Chern. Phys. ,,Q, 3611 (}969).
7.
J.
-8 .. 379
wl .. l02
0 .. 967
S .. 630
10 .. 285
0 .. 441
0 ... 1.93
-0 .. 04'9
-0 .. 280
-0 .. 499
14 .. 938
1905&4
24..225
28 .. 862
330493
-0",110
-0.9ll
-1 .. 1.03
-1 .. 281
-1 .. 464
-le634
-1 .. 796
-1 .. 953
-2 .. 104
-2 .. 388
-2 .. 523
-2 .. 653
-2 .. Hili
-2 .. 899
152 .. 505
-196 .. 938
-196 .. 148
-19th563
-196 .. 381
-1'96 .. 204
-J.96 .. 03lt
61 .. 191
65 .. 801
70 .. ~O3
15.002
79.595
in te,rJns of 197J fundamem:al constantS
(Q),
Us.i.ng moleculaT'
1975 dtomic
Refer'~nces
1.
G. Brieglec> and W. Strohmeier, Z. Elektrochem.
2.
f-.
9.
22.
568 {l9S3}.
Franck and f. Meyer, Z. Elektrochem . .i, 571 (1959),

Hf{g}, 6-30-77.
Lipscomb, Actd Cryst.
S. Kittelberger and D.
r.
2296 (9/1).
173 (1954).
Hornig, J. Chern. PhY5.
~,
3099 (1957).
V. Huang and ". Couzi, J. Chim. Phys. ~. 1309 (J.969).
8.
D.
,.
en
::x::
r. Smith, J. Chern, Phys.
~,
1040 <l95S);
.:.E.,
1429 (968)
20.
S. Abramowitz et dl., U.S. Natl. Bur. Std., Rept. 10904, 239, July, 1972.
11.
CODATA Task Group on Fundamental Constants, CODATA Bulle'tin
12.
IUPAC Commission on Atom.ic Weights, Pure Appl. Chern.
~Z,
g.
,.
-t
weights (.!1.), and current JANAf reference states foT' the element:s.
U.
(')
selectt!d hy NBS C.!.Q). we reCdlculate
J. E. Del Bene <l.:ld J. A. Pople, J. Chem.
155~
determined for'
The National 3uredu cf Standards prepared this table (10) by criticul ana.lysis of data existing in 1972.
constants dnd
3.
38 .. 121
42 .. 143
41 .. 363
51 .. 971
56 .. 589
(~)
Vibrational frequencies were taken from Kittelberger I:Ind Hornig's (2) work on
4.
-197~'973
Janzen .'Ind B<1rtell
Huong and Couzi (~) and Smith (~) have made sp:c-tral studies of the gas phase in the range from 350 to
1~291
-198~429
A which
0 .. 99'$
0 .. 714
-198 .. 196
The length of side (r~r axis) was taken from Atoji dna
and agrees with 2.57
-22-.44'
-199~665
gives the heat of formation of H)F3(gl.
That rings are more stable than open chains was confirmed by Del Bene
-17.7S0
-13 .. 062
-199~l58
(~)
The molecular struc'ture of H3r3 was dl5sumed ilS pla.ll.ar with thO! : atoms formln,R the vertices of d regular triangle and
and paple's (4) theoretical molecular-orbital studies on Hf polymers.
1 .. 914>
1 .. 604>
-}98 .. 908
c!dtd

with the H atoms also lying on the circumscribed circle.
-103 .. 839
-98.'941
-94.073
-89 .. 211
-84.)6'5
~7'j
and 5~0 torr'.
evalua"ted l<p dt: n :: 2, 3. Ii, .
-'\l~317
-36~ 587
-200 .. 219
-199 .. 944
675-1.99 .. "H3
[3]
data of two invest:igations.
-31 .. 865
-27 .. 152
-199~
::
(2.738 x 10-114]g3 em 5
Heat of FoZ'mation
-201 .. 680
-201 .. 376-201 .. 078
-zoo .. 785
-200e500
-191 .. 754
-197 .. 542
-1'97 .. 335
241
In'teratornic Distance:
3 .. 911
3 .. 410
3 .. 050
2 .. 656
2 .. 285
-19"~134
165~092
['362)(3)
[552)(3)
[3060l(3)
-55 .. 564
-50 .. 806
-46 .. 055
H9~362
168~
[UJ2] (3)
(NFINITE
Hl .. 151
218 .. -\64142 .. 963
-203 .. 215
-202 .. 948
-202 .. 623
-202~ 304
-201 .. 990
lU~219
650
158 .. 796
161 .. 9"
-1
~
"p
0",000
-2:~q58
lCS .. S37
HO .. 581
I. 12e239
H3e821
115 .. 332
300022
30.1';1
30.260
log
-1 .. 637
J
:: [68.9 :. 3] gibbs/mol
I1Gf'
-201 .. 765
-208.986
-2090661
~5l~2C)9
298 . 15
l1HfO
Ground State QU.'Intum Weight = 1
28 .. 625
28 .. 900
29.144
29.361
29.555
2JtOO
2500
GFW=60,018909
05000
lle165
lSe087
18 .. 128
"8
F3 H3
( H3 F 3 )
TRIMER
CYCLIC
----gibhs/mol---~
II
!'
AL
FLUORIDE
Gflol :: 60.018909
(IDEAL GAS)
Point Group C
December, 1973.
75 (1976).
-2 .. 249
July 31, 1972 (Nas); June 30, 1977
F 3 H3
NITROGEN TRIFLUORIDE (NF 3)
NITROGEN
<IDEAL
TRIFLUORIDE
GAS)
(NF 3 l
F3 N
(IDEAL GAS)
GFW '" 71. 001909
F3H
Point Group C
ARfa " -30.20
5298.15 :: 62.30 :i: 0.05 gibbs/mol

Ground State Quant:UEI Weight :: 1
lI.Hf Z98 lS ;
3v
GFW-71.001909
:!;
0.27 kC411mol
-31.~7
.t 0.27 kcallmol
Vibrational FreQuencies and Degeneracies
kaoII....
---&lI*ImoI--~
T. K
0
0
2
2
Cpo
o~ooo
8 .. 135
1O .. Z24
lZ .. 756
SO
0 .. 000
51 .. '51
51 .. 135
62 .. 300
...
12 .. 199
62 .. ] 19
U .. 71!15
16 .. 14Q
66 .. 349
61 .. 805
17 .. 012
72 .. 836
700
0
11 .. 708
18 .. [58
75.519
11 .. 'Ji14
80 .. 073
82 .. 034
-(;"-11"_)/1"
(NFINlTiE
11 .. 8"8
63 .. J81
62 .. 300
Jr'-W. .
-l .. a:u
-2 .. 035
-1 .. 131
0.000
&HI"
-30 .. 203
-10 .. 19"
-.11 .. 288
-ll .. JO
18 .. "85
62 .. :100
62 .. 128
1032 (1)
(NFII'II'E
'I. "Os.
21.. 180
15 .. 115
-31 .. 514
-31 .. 691
-21 .. 59'
-tl .. l'"
-31 .. "7
-1"'.. 884
15 .. 132
9.'910
6 .. 506
-U .. 635
-31 .. 529
-11 .. 52
.... 198
-&..183
2 .. 555
l .. :Ul
U~910
40624
6.365
1 .. 159
'9.9'92
-H .. 25Z
63 .. 185
65 .. 110
66 .. 426
61 .. n5
- ] l .. )99
18 .. 1'28
70 .. 1810
11 .. 853
-31 .. 099
83 .. 821
n .. ].(oO
85 .. UO
12 .. 45.
71 .. 511
1]..136
1.5 .. 635
HOD
1500
18 .. '914
19 .. 0S'
19... 1H
1.'9 .. 266
i9 .. 3~l
-30 .. 939
-30 .. 777
-30 .. 613
-30 ... 51
-)0 .. 290
1600
19 .. 1&04
HOO
lIIOD
nOD
1'9 .. 456
91 .. 011
92 .. 195
2200
2300
21&00
2500
-,n~937
0 .. 024
1 .. 409
2 .. '61)
HOO
1200
BOO
2100
-lD.. 201
-2lt.oln
-21 .. 6"
LooK
642(1)
906(2)
492(2)
1000
2000
-1
.1GI"
19 .. 500
19 .. 537
19 .. 569
19 .. 591
19 .. 621
19 .. 642
1.9 .. 660
1'9 .. 617
1!11'~ 010
l18e43S
89 .. 767
n.s",
0 .. 31
-0 .. )11
Hedt of formation
5.021
11 .. 214
11 .. 533
-0 .. 998
-10'0'
-1 .. '39
inversely as the squares of the ntandard deviations.
14.. 768
17 .. 992
-2 .. 305
-2 .. 621
21 .. 206
2% .. 410
-2 .. 1'91
19 .. "69
21 .. 39'9
76 .. 4]1
71 .. JZ4
1!i .. 18;i!
23.337
25 .. 280
-29 .. 970
21.228
-Z9~'14
94 .. 36"
19 .. 006
9S~366
19 .. 799
29 .. 180
n .. 13S
-29 .. 658
-29.. ,o1
33 .. 966
-3 .. 351
-] .. 542
-3 .. Tll
94 .. 322
'Teln
9-8 .. 101
'8 .. 943
80 .. 563
33 .. 0'93
35.05oft
-29 ..351
-29 .. 208
-29 .. 06 ..
37.. ll1
40 .. 300
4) .. 456
I(.6~606
99 .. 146
83 .. 366
38 .. '953
40 .. '9.9
-21 .. 920
-3 .. 865
-4 .. 003
-4 .. lZ'
-28 .. 179
49.750
-" .. 2 ....
-". .. 3'419
93 .. 308
81 .. 300
82 .. 012
82 .. 700
:n.on
?voduct of Moments of Inertia:
-4 .. 157
-1 .. S4-6
1 .. H5
74 .. 528
75 .. 500
-10 .. 12'9
Bond Distance: N-f" 1,371 A

Bond Angle:
F-N-f:: 1029'
Z1 .. 604
]0 .. 791
2600
19 .. 691
19 .. 10'"
1"11 .. 116
31100
19 .. 726
19 .. 136
:noc
19 .. H't-
3200
HOC
340C
1500
19 .. 752
19 .. 759
19 .. 166
19 .. 112
100 .. 518
101~l61
101 .. '978
102 .. 670
-28 .. 6 .. 1
-21 .. 505
-,28 .. 371
84 .. oB
84 .. 636
4Z.'iIl8
".888
85 .. 243
85 .. 832
1!116 .. 40S
~6 .. 8'59
48 .. 831
-28 .. 241
5l~189
S6 .. 0Z2
5'9 .. UO
62 .. 214
65 .. 3112
50.80"'
-25 .. 114
103 .. 981
104 .. 614
105 .. 221
86.961
87 .. 503
52 .. 718
54.753
58 .. 011
56 .. 728
5 ... 105
60 .. 682
-21 .. 987
-21 .. 865
-27 .. 143
-27 .. 625
-.2:1 .. 510
62 .. 659
-21 .. 397
6 .... 631
66 .. 615
68.. 59"
10.574
-27 .. 286
-21 .. 117
-Z1 .. I171
84 .. 025
81 .. 119
90 ... 210
93 .. 2'97
-26 .. 968
96.382
12.553
H .. s:n
16 .. 5H
-26 .. 861
-26 .. 169
-26 .. 672
71!1 .. 49't-
-26 .. 57'
-26 .. 4-89
103 .. 339
I05~811
le .. 54'
106 .. 18lt
8'9 .. Q41
106~942
89.536
90 ... 011(.
90 .. 481
68 .. 508
71 .. 611
7-4 .. 126
11 .. 1129
80 .. 1128
3900
4COC
4100
....
4200
HOC
19 .. 717
19 .. 182
19 .. 1'81
lil1 .. 7'1
19 .. 795
1'9~n'
1'9 .. 802
1'111 .. 80S
1'111 .. S08
4500
1' .. 81.1
::r
4600
!I"
4100
4800
4900
19 .. 814
19 ... 816
19 .. 818
1' .. 821
19 .. 823
'V
'<
(")
::r
III
::I
::u
III
:"
<
...
:"
Z
P
~
...
..,
CI
CIII
101 .. 1(.83
lCI .. oa
10' .. 5025
10'9 .. 026
simultaneous adjustment of several interconnecting pieces of d6.ta (3,).
10'ge515
109 .. 992
90 .. 937
91.383
91 .. U'il
110 .. 458
110 .. 914
92 .. 2 It6
9Z .. 6M
93 .. 014
Ill .. 3S9
'3.415
'0.415
11.1 .. 1'94
93 .. 869
82 .. 451
112 .. 220
112 .. 638
CJi4 .. 255
'", .. 613
113 .. 046
95 .. 005
113~"1
95 .. 370
1"; .. 82S
111 .. 83"1
114.. 22:4
114 .. 602
5500
1' .. 826
!too82e
19 .. 830
19 .. 811
'5 .. 128
96 .. 080
96 .. 426
lUe336
96 .. 166
97 .. 100
'60(1
19 .. ,3)
lU~694
91.. 429
5700
5&00
1' .. 13'"
19 .. !S3'S
116 .. 045
116.. 3'90
116.1l9
111 .. 062
97.75!9& .. 071
5000
5100
5200
5300
. . 00
5too
6000
19 .. 837
19 .. 01
114 .. 973
91 .. 385
98.693
n .. 4!8
86 .. 420
88 .. 402
384
'o..
92 .. 366
'4 .. ' ... ,
'96 .. 312
'8.. 315
2'98
100~
102... 211
lO4 .. ZM
[Q6.. 248
1Oa...zU
110 .. 215
-U... 400
-26 .. 3U
-26 .. Z:U
-26 .. 149
-26 .. on
99 .. 465
102 .. ~
105 .. 623
108.698
Reaction
Sf (g) + N (g)
2
5
Sec,rh) "" 2 NF (g)

3
Ill .. 710
(g) ..
<7.)
112 N2 (g)
6 CF\+(g} .. 7 N {g)
2
Nf (g) = BF (g) .. 112 N (g)

3
3
2
-5 .. 003
-5 .. 053
NF (g) + 4 NH (g)
3
3
l'
g NH F(c)
.. N (g)
120 .. 91'
1,24t .. O'U
lZl .. 110
-5 .. '508
-S .. 535
-5 .. 556
130.114
-!J,.S11
-5 .. 600
-s..620
-5 .. 640
-5 .. 65'9
-25 .. 995
-25 .. 922
-25 .. 851
-25 .. 782
-25 .. 711
131 .. 234
136 .. 295
139 .. 354
142.411
-25 .. 654
HS~467
-25 .. 594
-25 .. 535
-25 .. UO
-25... "28
14 .... 52'2
D~. :n. 1960; Klir. 31, 1961; Mar. 31. 1964,

Jwae 30, 1969; July 31, 1972 (nS);: June 30, 1977
151 .. 571
154 .. 630
151 .. 612
-!J..4Wl3
-5 .. 671
-5 .. 695
-5 .. 111
-5 .. 128
-s .. n)
-2213.26:1:0.2
-31. 17i:0, 33
o(")
::t:
-31.1<4.t0.3
-1308.8 J:1.3
-31.4 !.:4.4
-239.7 !:l. 2
-31. 7 !l. fi
-259.5 .1:1. 0
-29.0 B.O
n
.-l>
;:
.-m
m
-31.5710.27
In
Heat Capacity and En'tt'opy

The vibra'T;icnal frequencies are from the infrared studies of Schatz and Levin (.!.Q,) And are in good ag:reel:!ent with those of
Pace and Pierce (ll). and Wilson and Polo (11).
The adopted values are also in agreement with the Raman studies of Koto\!' .and
Tatevskii (!.!). The bond length and angle are from the microwave studies of Sheridan and. Gordy (~), whOse values are in
substdfltial agreement with the electron diffraction results of SchoTl\4ker and lou (15).
39 g cm 2 and IC :: 1":'.354 X 10- 39 g cm 2
The Principal moments of inertia are I
" IB :: 7.854 x 10A
Pierce and Pace
(.!)
have obtained the! entropy of t:he gas at: 1414.1S K from. solid heo!lt caPAcity meaSUl"'ements o!Ind the heats
of melting Ilnd vapol"ization.
Their reported v4lue of 54.50 gibbs/mol is in good agreement with our calculated va.lue of
51l.56 gibbs/mol.
The National Burea.u of Standards prepared this ta.ble
(~2)
i:
3l.1l4O.3
Weighted Mean
::t:
i:
-30. 92't1. 72
(~)
(~)
l>
"1'1
-;
::D
kCal/mol
-199.1l2.tO.22
3/2 FZ'g)
8 NfJ(g) + 3 C N (g)
2 2
-4 .. 891
-1\.. 9."
-S .. 456
(NF )
29S
3
(~)
B{c)
114.oM3
1.11 .. 9l2
llHf
keal/mol
NF (g) + 3/2 H2 (gJ = 3 Hf(4Q, 50.H 0) + 1/2 N (g)

3
2
2
(1.) -195.3:61<; (~) -199.49:t0.22; (~) we derive _196.23!:Q.77
-4 .. 8.)0
-5 .. 399
-5 ..428
Also given below are the references, individual and
6iiI'298 (selected)
-It .. itU
-". .. 535
-4 .. 617
-4 .. 69)
-4 .. 7M
-5 .. 302
-S .. 336
-5 .. 368
or from
(!.)
averaged measured values of enthalpies of reaction and their uncertainties, the value of enthalpy of formation calculated fro!:!.
each process o)I\d its uncertainty. and the weighted mean.
-3 .. 138
-5 .. 101
-5 .. 146
-5 .. ue
-5 .. 228
-5 .. 266
c:..
l>
Auxiliary ent'halpies of fOI'lMtion were taken from NBS
(~)
3600
3100
3800
8.855 x 10- 115 g3 em 6
The adopted enthalpy of formation is the mean of values calculated from the reaction processes listed below and w\!!ighted
Nf
2100
2800
2900
lAlaie
by critical analysis of data existing in 1972.
constants and 6Hf o selected by NBS (:!.Z.), we I'ecaleulate the table in t:eI'mS of 1973 fundamental constants
(~).
Using molecular
1975 atomic
....
CD
011
N
en
c:
"U
.-m"U
i:
weights (l!), and current JANAf reference sta.tes for the elements.
-f
~
1.
2.
3.
~.
5.
6.
7.
a.
9.
U.
A.
G.
G.
A.
L.
G.
L.
J.
S.
N.
'1',
C,
N,
C,
C.
C.
R.
Natl. .Bur. Std. Tech. Note 270-3, 196B.

Syverud, Rept. ADS67952 (avail. NTIS), 76pp. (1970).
Armstrong, S. Marantz, and C. F. Coyle, J. Amer. CheJtl. Soc. 81, 3798 (1959).
Sinke. J. Chern. Eng. Data !.Q.. 295 (l965).
Zercheninov. V. I. Chesnol<ov, and A. V. Pankra'1;ov, Zh. fiz. Khim, 43, 390 (1969).
WaH:er, J. Phys. Chern. 71. 361 (1967).
Sinke, J. Phys. Chem. 7r, 359 (I9S1).
Walker, Paper presenteaat 22nd Annual Calorimetry Conference, Thousand Oaks. California, June. 1967.
Ludwig .snd W. J. Cooper. J. Chem. Eng. Data. 8. 76 (1963).
~~: ~:~: ~~~:t:n:tIPi~~c~v~~'o;~m~h~YB~~~: ii484~i9~g:a).

12.
13.
14.
15.
16.
17.
18.
19.
F3
M. K. Wilson .and S. R. Polo, J. Chem. PhyS:- 20, 1716 (1952).

Yu. r. Kotov and W. N. Tatevsk:ii, Opt. Spec'try. (English Trans.) Ill, 160 (1963), Supplemen't :2 MoleCUlar Spectroscopy.
J. Sheridan and W. Gordy, Phys. Rev. 79. 513 (1950).
V. Schomaker 4J'ld C. Lu, J. Amer. Chem:-Soc. 7'2, 1182 (1950).
L. Pierce and E. L. Pace, J. Che1l1. Phys. 23.-S-51 (1955).
S. Abramowitz et aI., U. S. Matl. Bur. S1:o., Rept. 10901<, 739, July, 1972.
CODATA Task Group on fundamental Constants, CODATA Bulletin 11, December. 1973 .
IUPAC Commission on Atomic Weights, Pure Appl. Chem. ':1., 15 (1976)'
........011
~
'U
....
CD
:r
II.)
'<
"
SULruR TRIFWQRIDC (Sf )

3
(')
:r
It
SULFUR
( IDE A L
TRIFLUORIDE
GAS)
( SF 3 )
fJS
GFW-89.0552
Si98.1S '" [S8."
::u
<
~
~
P
~
....
CD
CD
~
.l:
6.Hf
l.0] gibbs/mol
t.Hf
Electronic Levels and Quantl.lJIl Weight.s
l1li
0
100
Cpo
S"
0 .. 000
8.911
12 .. 484
15 .. 052
0 .. 000
55.568
62 .. 86'i
lOC
400
500
15 .. 090
16 .. 6H
68 ... 4M
17 .. 63Q
76 .. 8H
600
'00
.00
900
1000
18 .. 230
18 .. 6Z5
18 .. 896
19 .. 089
lCJ .. 230
Be.US
82 .. 981
1100
1200
19~
ZOO
2'.
68 .. 31,
73 .. 0""'2
8'; .. 493
87 .. 13Q
89 .. 74<,J
-(G"-H"_)rr
INFINITe
19 .. 915
69 .. 673
68s11l
i~
k<alImol
H"-H'UiI
-.) .. 250
-2~43S
-1 .. 361
0 .. 000
"HI'
-J,19 .. 261
-U9.6S1
-120 .. 021
-lZO~2Z7
"G"
INFINITE
Z!$q .. 651
128 .. 732
-U6 .. 6SCI
-U5 .. 415
-113 .. 996
.4 .. '971
63 .. 059
0\'9 .. 827
85 .. 52l
Hed't; of fot"mation
18 .. HZ
79 .. ""69
80 .. 610
-U"" .. 621
-134 .. 1t64
-13.ft.. 306
-134 .. lS2
-133 .. 998
-101 .. 541
-98 .. 5046
-95 .. 558
-92 .. 584
-89 .. 622
20 .. 115
11 .. 941
16 .. 064H .. 453
Our 6Hf(j of -119. 26l:!.S. 0 kcal/mol is calculated from the primary bond dissociation en.ergy for SFI.I of D (Sr -F) ;;: 80.01;3.0
O 3
kCdl/mol with JANAF q) 6Hf" data for f{g) and SF 4 (gL The value of DO is taken to be equal to one-fourth the heat of
atomization of Sfq Q). We calculate the heat of atomization (AHa
and mean bond diSSOciation energy
fot" Sf to be
3
240.1 iccal/mol and 80.0 kcal/mol, respectively. bHf" is -120,227 kcal/mol at 298.15 K.
11.838
10 .. 763
9 ... 809
8 .. 956
8 .. 189
2100
2200
2300
2400
2500
19 .. 721
19 .. 734
lOIt .. Z40
105.158
106.035
106 .. 876
101_682
51 .. 959
88 .. 720
89 .. 454
90 .. 162
'90 ... 847
34.1'IilO
36 .. 161
38. [37
40 .. 112
-133 .. 113
-132 .. 972
-72 .. 030
-69 .. 123
7 .. 496
6 .. 861
6.293
5 .. 767
5 .. 28+
108 .. 458
109 .. 204
1(1'11 .. 924
110 .. 618
111 .. 28'9
91 .. 510
'92 .. 151
92 .. 113
93 .. 317
93 .. 963
111 .. 93'9
112 .. 561
94 .. 532
95 .. 086
95 .. 625
96 .. 150
96 .. 662
19 .. 805
19 .. 810
19 .. 81S
19 .. 820
19 .. 821t
36QO
3100
1800
3900
40CO
.uoo
. . 00
",]ao
4400
45CO
4600
UOO
4tl!lao
4900
5000
'5100
5200
5300
5~OO
5500
19 .. 829
19 .. 834
19 .. 939
19 .. B44it
19 .. 850
113 .. 111
113.169
114.343
91 .. 160
97 .. 647
98 .. 123
116 .. 49Q
98 .. 547
9'1 ... 041
19 .. 856
19.862
19 .. 868
19 .. 815
19 .. 892
117 .. 1,82
19 .. 809
1'il .. 897
19 .. 905
19 .. 913
19 .. 922
l'il .. 91l
19 .. 9"1
l'I;I .. 951
1'9 .. '961
19 .. 97Z
42 .. 088
4lt .. 06'5
46.. 043
48 .. 021
50 .. 0CO
51 .. '9aO
53 .. 960
55 .. 941
51 .. 922
59 .. 904
6l .. SS6
-13l~835
-66~2Z5
-132~699
-1l25565
-&3 .. 3H
-60 .. 443
-ll2G434
-132 .. 305
-112 .. 180
-ll2 .. 05'5
-131 .. 936
-57 .. 501
-54 .. 68+
-'.iloo8U
-'U .. n4
-46.080
-131 .. 815
~3 .. Zl9
-1;.0.. 364
-31 .. 512
-34 .. &61
-31 .. 8n
-131 .. 69'i1
-131 .. 5S4
-131 .. 412
-131 .. 36'"
-1"\ .. 802
-11 .. 975
-9 .. 150
-6 .. 328
-3 .. 501
0 .. 18'"
0 .. 623
0 .. 465
0 .. 314
0 .. 110
-0 .. 689
2.128
4 .. '41
1 .. 759
10 .. 561
0 .. 033
-0 .. 099
-0 .. 225
!l.UT
119 .. 769
1.20 .. 197
120 .. 616
121 .. 021)
121 .. 426
101 .. 568
101 .. 'i59
102 .. ] "
102: .. 721
103 .. 091
0 .. 125
8S .. 714
87 .. 105
89 .. 695
91 .. 681
-130 .. 306
-130 .. 221
-130 .. 140
-1300059
-129 .. 982
105 .. LJ9
105 .. 507
l05 .. 830
106 .. 141
106 ..... 60
19 .. 983
123 .. 690
19 .. 994
20 .. 006
12~ .. O"l
bOOO
20 .. 030
[2 ... 391
1241 .. 733
125 .. 010
3 .. 0 .. 1
2 .. 757
2 .. 484
2 .. 228
1 .. 981
13 .. 189
75 .. 175
11.. 162
79 .. 149
118 .. 885
119 .. 332
10.3 .. 4~
103 .. 811
t04 .. 162
10 .... 501
104 .. 8406
044
3 .. 688
3.3S7
-llone
93 .. 680
'lI5.6ll
-129 ... 905
-2.1 .. 298
-20 0 464
'lI1~6U
-129 .. 751
" .. 664
-129 .. 685
-129D415
U .. 18Q
16 .. 188
13..995
21 .. 803
l4 .. 6a6
103 .. 658
-129 .. 547
-129 .. 480
-129 0 4H
vl29 .. 3+9
-129 .. 281
21 ... 411
30.211
31 ... 013
15 .. 1U.
38 .. 613
101~660
t05~651
107 .. 651
109 .. 658
111 .. 661
-129~811
June 10, 1976i JUD.e. 30, 1977
(11
equat.orii11
rU_S_Fu:: (178<1]
** _ axial)
IA1S1C;;: [2.2718 x 10- 11 1.1) g3 ca 6
-0.,,146
-0 .. "\62
-0 .. 51.1
-0 .. 680
-0 .. 18)
-0 .. 882
-0 .. 918
-1 .. 010
-l .. ua
-1 .. 244
-1 .. )27
-1 .. 406
(03)
O)
Several pieces of information are aVililable which are relatively imprecise but do Support allr dssumption that D tSF -f)
O 3
Batt (~) has reported the results; of shock-tube experiments on the dissocidtion of Sf over the temperature
6Ha O{SF4 )/I.I
range 1650-1950 K. Rate constants based on spectroscopic 1!I.easurements were correlated with the Rice-Rar.1spergcr-Kasse1 (RRK)
'theory, This s'tudy stt'ongly suggests that DOCSF]-F} :: 79.0.13.0 kcallmol.
Electron-impact threShold measurements for sr.3" from Sf 4 have been reported by Hildenbrand
(~.>
"-InC Glernscr et ai,
The rneasul'"ed appeat'arIee potentials (AP) are in good agreement and indicate AP( SF / / SF 4) :: 12.671(').1 eV.
(~).
Combining this value
with an upper limit for the ionization potential of Sr 3 CIf'<_9.25 eV, ~), we obt~in a lower limi't for D3(Sf -r) of 78.9 kcal/mol.
3
Two upper limit v.J.lu~s fa!' DO(SfJ-F) colln be obtained from 'thNShold med.surements by Harland and Thynne () on dissociative attdcnment in Sf 6 and SF 4
We combine their AP{r-/SF ) '" O.20!:D.05 eV with the electron affinity of F{EA '" 3.399 IV,
4
;.>
to obtain. D3(Sf 3-fl ~ 83.0 kcal/mo1.

In .e:ddition, their appearance potentials (~) for the formation of r- from srS by cwo
dis"tinct processes are collLbined directly to give DO {Sf 3-f} -:. 80.7 kcal/mol.
.111 ..
1.759
1 .. 54.
1 .. 340
1.J.41
0 .. 963
-130 .. 154
-ilO .. 661
-130.568
-130 .. +79
-130 .. 392
lZl .. 8.n
122 .. 210
122 .. 59D
122 .. <;6]
123 .. 330
-28~97S
4 .. 838
4 .. 426
-131 .. 256
-131 .. 152
-131 .. ~9
-130 .. 94'il
-130 .. 851
-26 .. 135
f*-S-r** '" [89 0
Product of Moment.s of Inertia:
13 .. 05'
63 .. 868
65.852
61 .. 835
69~ 1319
11 .. 804
99 .. 485
99 .. 919
100 .. 3~
100 .. 760
101.. .. 168
11 1 .. 961
118 .. 426
5600
5100
5800
5900
20 .. 018
81 .. 676
I11t .. 90Z
115 .. 4"'5
115.914
116.992
[1.6116J A
22 .. 8S1
-86 .. 661
-83 .. 722
-80.788
-11 .. 859
-74 .. 9"'2
3100
3200
3300
3"'00
3500
S_Fu
30 .. 2H
26 .. 126
-133 .. 846
-133 .. 694-133 .. 546
-l33 .. 396
-133 .. 255
19 .. 7qlt
lq~ 7'99
[1.545] A
-110 .. 638
-101 .. 58'9
-104 .. 56(;
Bond Angles:
34 .. 6)6
24 .. 353
26 .. 316
28 .. Z81
30 .. 249
32 .. 2:19
19 .. 773
1'9 .. 781
l'ge187
[350](U
40 .. 978
82 .. 697
2600
HOC
2800
2<;100
3000
[1.I50J(U
(300](U
-H2 .. 502
-110 .. 940
83 .. 670
84 .. 601
1!15 .. 4'i2:
86 .. 341
87 .. 169
19 .. 1oit6
[550](1)
-121 .. 619
-121 .. 8'il
-135 .. 088
-134 .. 933
-134 .. 173
'i18.890
100 .. 080
101.204
102 .. 2fl8
UI) .. 27e
19 .. 756
1'9 .. 165
[725](1)
5.131
6 .. 981
e.858
lO .. 158
l2 .. 674
19 .. 614it
19 .. 667
1'9 .. 688
19 .. 106
11 .. 583
7l .. 01~
7" .. -4120
75 .. 717
17 .. 015
-120 .. 888
-1.21 .. 313
[bOO
1100
1800
1900
2000
19 .. 643
8.0 kcallmol
-1.20.2)0
14 .. 603
16 .. 541
18. 486
20 .. 437
22.393
15eo
a = 2
(I
S-f"
298 lS
:; -120.227
0.026
1 .. 623
3.3"2
'H.587
93 .. 27)
94 .. 830
96 .. 27fl
97 .. 626
1400
C ,v
2
Bond Distances:
68.3H
68 .. iii M
70.190
331
19 .. ""20
19 .. 485
1'11.531
19 .. 57'i1
1300
[2J
Point Group:
F3S
-lH. 261 :t 8. a kcalfmol
-1
~
[850](1)
[2)
[25000]
-U9.161
-118 .. 808
-1l1 ... 808
-U6 .. 6J2:
-1
Ki
to"Kp
o '"
Vibrational fr-cquencies and Degene~cie$
_1
----_/mol---T. "K
GFW '" 89.0S52
bHa,3 :; 2100.1 : 10.0 kcal/mol
It
(IDEAL GAS)
The AP of Sf 3 + froJ:l sr 6 has been meaSured by electron-imp4ct
(~, 7..)
and photoelectron spectroscopy
(~>.
These three
'threshold values are in agreemen't with AP(SF "'/SFf,) = 19.97:!:.0.1 eV. ASSuming the ionization process to be SFS(g) -I- e-:::
3
5: 3 -I-(g) 10 3f{g} + 2'e-, we combine 'the mean AP value with IP(Sf J ::. 9.25 eV (~) to obtain 1I11f3(SF ,g) ::.. _96.3 Kcalfrno:,
'This
3
3
result conflicts with all of the other .J.vailable information; thus, we are led to conclude that the foI"mation of SF
from sr
3
6
probably involves significant kinetic and/or excitation energies.
We asstUnoe a molecular structure in which the four atoms form a slightly distorted T-shaped molecule having bond angle:;
similar to those for elf 3 (.!).

We eliminate a nonplanar pyramid (C
sYlDJ1letry) as a plausible structure since recent ESR
av
studies (9) show th.!l.t the radical has only two equivdlent fluorine nuclei. The. equatori.al and axial S-F bond lengths are
asswr.ed t;;- be equal to those for SF 4 (.!.). The principal moments of inertioll are:
I
:: 2.2394 x 10- 38 , Ie = 1.7067 x 10- 39
A
39
and IC '" 5.8072 x 10g cm 2
The vibrational represent~tion for the adopted struct.ure is 3Al .. 2Bl .. B . We estillk"tte the six fundolmentals according to
2
symmetry species by a.na.logy with the frequcncies and assigrunents for elF a and sr 4 (!. .!..Q,).
Since several of the assignments
foI' sr 4 (1..!.) are uncertain. more weight is given to the results for CIF SoH (!.) detected IR radiation in emission at
3
11.0-12.6 IJ in SF 4 /Ar mixtures which were shock-heated to tempera'tures abOve 2050 K.
He attributed this ra.diation to SF),
indicating that at least one fundamental lies in the region 794-909 em-I.
We assume that the unpaired .electron will form 03.1:
doublet states, and we include an excited level at 25000 cm- l by analogy with that which
Wilkins
'-!.?.)
hilS
been observed for Sf~" (!).
has previously reported thermal functions for SF;! which <:!over an extended temperature range (0-6000 K).
These functions dt'e based on I! pyra.midal structure and vibrational frequencies obtained from estimated force constants.
'this structure now appears to be incorrect, our functions are believed 'to be more reliable,
Since
References
1.
2.
3.
4.
5.
6,
7.
8.
9.
10.
11.
12.

Feg), 9-30-55; SF 4 (g) and SF (g), 6-30-76; F-(g). 12-31-71; ClFa(g}. 9-30-65.
6
J. r. Bott, J. Chern. Phys. 5~. 181 (1971).
D. L. Hildenbrand, J. Phys.~el!l. 7.2, 997 (1973);
0. Glemser. A. Muller, D. BOhler, and B. Krebs, Z. Anol'g. Allgem. Chern. 357, 184 (196B).
F. C. Fehsenfeld, J. Chem. Phys. ~. 436 (1971).
P. W. Havland and J. C. J. 'I'hynne. J. Phys. Chel!l. 75, 3517 (1911L
V. H. Dibeler and F. L. Mohler. J. Res. Natl. Bur.Std. 40, 25 (l9~8).
J. Delwiche. Dynamic Mass Spect:rom. 1. 71 (1971).
A. J. Colussi. J. R. Horton, K. F. Preston, and R. W. Fessenden, J. Chern. Phys. l. l2!J7 (19710).
R. A. Frey. R. L. Redington, and A. L. K. Aljbury, J. Chem. Phys. 54, 344 (1971).
I. W. Levin, J. Chem.. Phys. 55, 5393 (1971).
R. L. Wilkins, Aerospace Corporation. Repor't No. TR-Olsa 0240-20)-:).9. Contract F04695_67_C_OlSS, .1uly, 1968.
:3
~m
~
)00
SULFUR TRIFLUORIDE UN!pOSITlVE ION (SF
SULFUR
TRIFLUORIDE
(IDEAL
GAS)
T,'K
UNIPOSITIVE
(SF3+)
tr'-w_
AlII'
-2 .. 966
9) .. 8U
9 010
-1
f.i~
LocK.
'''':59
.... 2"
0.000
U."lI
15 .. n4
, '55.
64.).2
.... 411
12.04'
64.2'9
.".112
65 .. 9U
0 .. 025
l .. no
3.06'
61 .. 1"
'8 .. 5U
.9.153
U ... U6
72 .. 170
6.5)6
8.553
10.203
..
18.562
19.. 0.21
19.155
l'ih2".
19.,Ua
19.404
"
."".
jiB
....'00
:II
.....
9Z.1I0
92 .. 717
9.1.172
93 .. 96)
94.550
140 .. 822
142 .. 68&
144.5U
146 .. )36
148 .. L.l9
-u ....n
-li .. 549
-n.z.o
53 .. 102
S5 .. Q1Q
9S .. 11?
95.718
96.299
96 .. 876
'91."'49
1409 .. 905
151 .. 663
ISJ .. 401
155 .. 125
156 .. 131
-10.568
-lo.n8
-IO.lS9
-9 .. '11
91 .. 022
91.590
158 .. 5l0
160.19)
1611 .. 852
- ' .. 623
-9 .... 2
-9 .. .).09
-9.162
-9 .. 0U
'4.221
'<
43.230
45 .. 202
4>7 .. U6
"9 .. 150
51 .. 125
11.2 .. 005
112."."
112 .. 952
UJ .. It09
lll ... 56
4700
-.aoo
sooo
5100
5200
noo
5500
........".
5.00
6000
19.. iI!I61
)3 ..
35 .. 156
U.MO
57.. 051
59 .. 036
61 .. 016
6Z .. 997
6""9
66 .. 961
" ' .. lS6

99.119
68.945
70.9]0
IOo.119
'5 .. Ul
95 .. 8"
12.916
"'.902
76 .. 890
78 .. 879
80 .. 870
100.an
101.193
101 ... 948
11'2.",91
101 .. 0405
8Z .. 861
" .. 154
M.8 ...
1"8"
90 .. 841
103.592
104 .. 136
l04.671
105.211
105 .. 15'"
94.650
95 .. 010
19.922
19.935
19 .. 948
19.962
19.976
114.29+
11" .. 721
U5 .. UZ
115.5S4
US ..95'
96 .. 281
96 .. 668
91.01t9
91 .. U2
97 .. 719
19.990
91 .. 149
98 .. 503
98 .. 851.
99 .. 19)
99 .. 529
91, .. 839
1.06 .. 1!IZ3
'i altO
101 ..355
20 .. 0J5
20 .. 0,1
116.15)
116 .. 141
LU,,121
117 ..... 7
117 .. 865
98 .. 81t3
100.847
101 .... 3
.lOl.ItU
20 .. 061
20 .. 01Z
ZO .. 098
20 .. 115
20.131
1.18 .. 226
.1.18.. 581
118.931
119.215
119 .. 6U
99 .. 8"
100 .. 1115
100.50,
IDO .. UO
101.Hl
102 .. 151
1041.160
10 .... "
101 .. 1110
110.8'2
109.9al
zo .. OO5-
ZO .. 020
... u ..,o
... n.u'
16.367
86 .. 996
87.607
88 .. 200
88 .. 176
91 .. 926
92.406
92 .. 576
93 .. 134
93 .. 182
19.1"4
19 .. 815
19.rn
19 .. 909
131.156
133 .. 14]
115 .. 101
1)7.03.3
1)8 .. 940
-16.'"
-is.aOl
-lS.U9
-H.6iO
-1 liZ
41 .. 260
109 .. 425
109.968
110."'97
111 .. 012
1U.515
....
88 .. 5"7
121.098
Ln .. U5
11 .. lZ2
89 .. 3:91
"ZOO
U.5~Oua
81'.9)2
100 .. 579
101 .... 17
102.221
89 .. 882
'90 .. 413
90 .. 93Q
91 .. 4]4
19.'52
"2
81.315
89.158
89 .. 161
90 .. 375
90.910
91 .. 582
1CUll.~66
19.. iI!I42
n .. no
S4.8OU
-31.8,.
82 .. 8'1
8) .. 634
" .. 352
85 .. 046
85 .. 111
99 .. 705
107.0
107.703.
108.293
108.. 861
"400
4500
:"
9a.nz
81 .. 318
IZ .. 119
19.16
19 .. 117
,9 .. 7I!li6
19 .. 795
19.. 304
,uoo
....
9t...8)O
....
::r
~
:-
120.159
122 .. 908
.HOO
)200
~
'Ill
86 .. 019
86.699
19.n.
19 .. 148
19 .. 15.
3900
40
-u.n.
-U .. liJ
-ZO.JSZ
-19 .. 1.77
-11.1.62
-17.216
23 .. &14
25..563
21 .. 515
29.411
19.121
noD
U .. 7lZ
12.)17
-l701U9
- 8.... 1
71.716
3800
-)6 .. 716
101.905
104."'
106 .. 950
19.. 619
80 .. 486
,"'.
19 .. 813
l'l1.U]
19 .. 812
100 .. 155
UJ2:.CMtQ
".I..in
U .. " l
102.994
10' .. 738
104.41056
lOS. US
105 .. 8U
3500
9).7"
9).987
.ll.6U
;600
2100
'400
-10.IM5
-5:1.807
-U s S65
1119 ... 45.

'90.8&4
92.221
97sU5
....
91.J86
91.<\81
99.661
109 .. 316
lU.,.9
U4 .. 07J
U6.:J4.4
U8.. 5,12
19.517
19.605
noo
9).707
.".on
91.711
82.9111
83.603
..... 222
1900
19 .. 114
!Zeal'
-n .. :nl
1).914
15 .. 883
17 .. 804
19.7M
17.917
<9J n
,0\.6%
9,.772
19.630
19.6'1
19 .. 610
19.686
19.101
4 .. 161
'1.16'
73 .. 552
lft.6oSl
15.159
76 .. 719
71.. 115
. , .. 256
19.459
19.505
2300
2400
2500
82 .. 4n
84.450
19."4
2100
aO.H"
!600
noo
::r
75.1""
77'
taOO
lOOO
II
U.645
HOD
UOO
noo
17.)8S
17 .. 9M
U.JSS
1000
naG
140.
uoo
Bond Distance:
13.-\:11
92.83'
Dec. 31, 1916
10... 289
101.9315
1.09 ...,.
110 .. '01
U1.01l
lU.",
16S.ll2
1f~6.133
168 .. 335
169 .. 9l5
111 .. "'98
173 .. 05.
174.. 601
176 .. 1"'6
-U.Il.
-U.U9
-U.l'"
-U .. 018
-10.791
S-F::; 1. 497
j:
0.03 A
~
938(1)
~
9lll(2)
530(1)
411(2)
a ; 3
Bond Angle: F-S-F;:; 97. 51 j: 0.5 0

1111
IAIBIC:t 1.5594 x 10g3 cIll6
HeAt. 'Of f'OI'JI'oation
Glemsel" et Oll.
Co.
)io
(1.)
determined an appearance potential (AP) for Sf 3 + of 12. 7DtO. 03 eV from electron-impact measurements
on Sf Their results (1) are confirmed by the subsequent measurements of Hildenbrand (~.> who reported AP values of 12.631"0.1
4
eV (from SF ) and 12.8 eV (from srI.! formed 4$ a reaction product in Sf'S + C). From these results we a.rrive at a llHrO ::; 293.lt
It
2.3 kcal/lhOl (mean AP value) for the process SFij(g) + em "
sr 3 +(g)
+ rCg) .. 2e-
Assuming that the products are formed with no
.....
-8 .. 159
-8.611'
-1.51.8
-..... os
179.193
180 .. 692
182 .. 182
181 .. 672
18$.1..5
186 .. 60]
181.051
-1.101
.. 1.720
-1 ,,,
-7.552
-l.-U.)
11' .. 504
190.917
192.16)
'9.) .. 171
"".U2
"7 .. 19'
-J .)21
-7.24.
"1 .. 111
-l.UO
)io
."
......
excess energies. we combine the v4lue of l:.HrO with JANAF heats of fOl'lMtion (!) for Sf li and F to obtain the result. AHf'O
(Sf +.g) ::; 93.8l!.:t8.0 kcal/mo1 which is adopted. Our dHf c value corresponds to an ionization potential (IP) of IP(Sf 3 ) = 213.1
3
.tlB.O kcal/mol (9.24tO.7 eV).
This v4lue is consistent with the observations of fehsenfeld (4) who found no chdrge tt"ansfer
:::x::
reaction between NO and SF3"" suggesting that IP{SF ) < 9.25 eV. In addition, we predict tha; IP(SF 3 ) IP(Sf 2 ) due to il
3
stabiliz.ation of the positive charge in the even-elec'tI'On SF " cation by resonance s't;ructul'eS such <sS F 2 s;r". JANAF data (~)
J
gives IP(SF ) - IP{SF ) "" LOS eV which compares favorably with the 1-2 eV lowerings (~.> observed in other di- and tri3
2
fluoride molecules and radicals.
Paulett and Lustig (.) reported dPpedr4~ce potentials for ;F3+ and SF 4 + from Sf 5 NF 2 We combine their ~esults to arrive at
&Hr3 ::; 2.31:1:14.6 kCdllmol for the process SF (g) ... NF (g) ::; Sfj (g) ... NF (g) F (g) which leads to ll.Hf O (SF
,S) :61.5 kcal/moL
2
4
2
This value :is in poor agreement with the adopted resul t. suggesting that the fr4gment:at:ion processes involving SF SNF 2 probably
include unknown excess energy terms. Other reported fr4gment-ion 4ppearance potentials fol' SF 3 + have been pI'eviously a.nalyzed
(see SF {gJ and SFIj(g) tables) and were shown to be seriously in error.
3
h.Hf o is calcula.ted to be 94.07 kcal/mol at 298. IS 1(.
Using JANAF data (3), we find that the pri!M.ry bond dissociation
energy Do(Sr/-F) is 91.4 kcal/mol which when comp4rt':d with
DO
values for Sf 3 -(67.3 kcal/mol) and SF 3 -
(l06.4 kcal/moU
indicates "th.,.'t the trend is Dij{SF 3 -) > D'O{SF +) 0'O(SF l. The observed increased bond st:rengths in bct.h ions relative 'to
3
3
the Sf radical provide additional support to the view that the positive and negative charges are delocaliz.ed in the even3
electron ioms. Furthermore. availahle structural information (see below) shows that the bond length in SF) + is t.he shortest
S-F bond that: has so far been reported.
The heat of atomizdtion (lIHa O) and average bond dissociation energy (DO) are 265.9
kcal/mol and e9.6 kcal/mol. respectively.
-9.793
-8.29'
-8 .. 191
-1.090
-1 .. 992
-1 .. 898
in.6n
3S+
Vibrational rr:1uencies and Degene~icies
&i
21777
Z..
z.a
....
93.S ;t S.O kOo!lllmo1

f
I1Rf298.15 :: 9l!..1 t 8.0 kcal/mol
aHfO ::
Electronic levels and QuantUlh 'Weights
AGI'
GFW :: 89.051+65
(IDEAL GAS)
Point Group e3v

Si9S.1S " 611.25 :t 0.5 gibbs/mol
F3 S+
_....
GFW-89,05465
~-----~~------(G"-II"...lrr
S"
cp'
ION
a)
He4t C4pacity .snd EntroPY

The molecular structure and vibrational frequencies are those measured by Gibler et al. (2,.) for the SF 3'" ion in the solid
We adopt Average values of 'the bond lengths and angles reported by Gibler et al. (l) since spectroscopic
evidence C.~) in.dicates tha.t in crystal adducts the SF + sYlMletry is lowered somewhat as a result of fluorine bridging with the
3
anion. The Adopted bond length is estimated to be within :2.0\ of the true gas-phase value, based on a comparison of structural
data for gaseous and crystalline elF 3 (!). The adopted bond .!Ingle (97.51) is close to ;he gas-phase value (97.hO.2t found
for the isoelectronic 1l\01ecule PF 3 (~.>. suggesting that the gas-ph4se bond angle for SF
is probably within !:O.5" of the
3
adopt'ed solid-state value. Our frequencies show good agreement with t.hose determined by AZeem et a1. (8) in their infraI'Cd
SF4oSF3.1.dduct.
dnd Raman studies of solid adducts of SF 4 with several fluoride acceptors. Their results (!) indicate ;hat the SF +
3
frequencies are relatively independent of the anion and aI'e not significantly diffeN!nt when measured in the liquid state.
:::x::
i:
(;
)io
;!
W
snm
....f.O
CD
II.)
C'I)
c::
."
."
i!I:m
m
Thus, we believe that the err<:tr introduced in the SF 3" 'thermal functions by use of solid-state frequencies is probably small.
The individual mnments of inertia are: I A '" 1.5987 x 10- 38 IS::; 9.9733 x 10- 39 , 4nct Ie " 9.8733 x 10- 39 g cm 2
Delwiche (!.Q.> has reported 40 ionization efficiency curve for Sf 3" which was obtained by retClrded pot.ential difference
(RPD) measurements, This curve reveals the existence of an excited s'tate~ lying 2.17~1 <:'1'1\-1 abo.,,~ th~ ground st.ate.
this level and assume that the ground Ilnd excited st4tes are both singlets since SF
has no unpaired electrons.
3
m
i!I:
::u
......
We include
References
~emsel'. A. Huller, D.
2.
!:
S,
6.
7.
e,
9.
10.
Bohler, and B. Krebs, Z. Anorg. Allgem. Chem. 357. 184 (1968).

D. L. HJ.ldenbrand. J. Phys. Chem. 77. 897 (1973).
..
~~N~: ~~:~~~~~:C3~ ~~:;~\)hY:: 4~f: :~~ ~ia~f;: 6-30-76

D.
G.
D.
H.
R.
J.
FCg), 9-30-65. SF 2 (g). 12-31-76
PF 3 (g). 12-31-59.
f. Torgerson and J. B. WestlOOre-; Can. J. Chem. 53, 933 (1975).

S. Paulett and H. Lustig, J. Amer. Chem. Soc. 81, 1020 (1965).
D. Gibler, C. J. Adams, H. Fischer, A. ?alkin,and N. Bartlett, Inorg. Chern. 11. 2325 (1972).
Anem, H. Brownstein, and R. J. Gillespie, Can. J. Chern. Ii?, 1i159 (1'369,.
A. frey. R. L. Redington .and A. L. 1<' Aljibury, J. Chem."""Phys. 54, 3~1+ (1971).
Delwiche, Dynamic Mass Spectrom. 1.. 71 (1970).
-
!"
....
F 3 S
....W
CD
:
N
CD
....
j
n
J
~
....
....
z
......
SU1.ruR TRIFLUORIDE UNIN.E:GATIVE ION (SF 3 -)
SULFUR
TRIFLUORIDE
(IDEAL
GAS)
UNINEGATIVE
GFW~89.
~-----~~mm--
T."K
CpO
S"
700
I:r'-w..
'0.
-180 .. 092
112.011
-US.575
-18t,.nl
-180 .. 058
1]1.1.72
97.311
61&.942
0.000
Q .. OU
11.612
75 8
66 .. 942
'1.555
68 .. 760
18 .. 210
18 .. 625
18 .. 896
78.116
81.551
84 .. 063
iO.ISI;
5.137
6 .. 981
S.ISS
10 .. 158
12.611;
19 .. 088
19 .. Zl0
86~300
7l .. 991
1\ .. 11t8
8111 .)19
15 .. 645
liOO
UOQ
1300
19 .. 331
19.. 420
19,,484
1~00
16 .. 882
18.060
1'9 .. 181
19~536
1500
19 .. 579
90 .. 151
9.1. .. 844
91.401
'94 .. 847
960.196
UDO
1100
1800
1900
2000
19 .. 614
19 .. 6-\2
19 .. 667
19 .. 688
19 .. 705
97 .. +61
98 .. 651
99.171t
.1.00.838
101 .. 848
82 .. 240
Bl ... l11
2JOO
2200
UOO
2400
2'00
19 .. 721
1O.<l .. 8J.O
8&~5.29
19 .. 734
19 ..
19 .. 756
19 .. 165
101 .. 728
10\.605
105.44&.
106 .. 2'53
81.2'0
88 .. 0Zo\
8&.133
89,,'U8
2600
2:100
19 .. 77)
19 .. 780
19 .. 786
19 .. 192.
19 .. 191
!(H'.oza
90 .. 080
laoo
2900
5000
noo
3200
nOD
ns
19 .. 802
19 .. 806
-206 .. 110
3 .... 190
36.162
18 .. 136
1t0.lU
"2 .. 087
-207 .. 580
-207 .. 956
-208 .. 314
-208.716
-209 .. 1.02
"".06-4
'*6.042
48 .. 02.0
49.999
51 .. 97'9
-209.489
-209 .. 880
-210.274
-210.612
-211.015
ZO.281
11 .. 1-09
16.155
15 .. 282
-lll .. :i10
-U6.862
12 .. 170
-1J2 .. lJ.S
-107.792
U .. 691
10.108
-lOl.Z:u.
U .. 961
9 .. 809
-98.653
-94 .. 060
1,,984
1 .. 22:)
-89.449
-84 .. 82.5
-30 .. 189
-15 .. 5)]
... 866
-700870
-Zll .. 418
-211 .. 887
-66 .. 1.88
-6.1. .. 495
-212 .. 2'11
-212 .. " 12
-2.1.3.4.11
-'56.791
-52.010
-47 .. 339
-ZU .. 976
--\2.S"H
-H .. U9
-214 .. 403-214 .. 836
-Z8 .. 100
1 .. :51.9
6 .. ZS9
Ho .. 01-'
116 .. 521
116 .. 994,
1170"50
11'1 .. 896
98 .. 055
98 .. 0\89
98.910\
99 ...no
99 .. 138
73.777
1'5.761
17.744
79 .. 128
81 .. 111
-215.708
-216 .. 1'50
-21& .. 593
-217 .. 0.0,,,
-217 .. "'95
-!SOl 709
0 .. 997
19 .. 840
118 .. .132
100.137
1'11 .. 841
100.529
100 .. 913
1..01 .. 290
10t..660
83.6'95
85 .. 679
87 .. 664
89 .. 6-\8
91.632
-2..1.1 .. 9<\9
-218.,,"08
lQ .. 638
l.l1t .. OH
sooo
1.9 .. 8"
19.8-\5
119 .. 986
5100
5200
19.8-.6
19 .. 841
19 .. BU
5400
5500
19 .. 8-.'
1' .. ''''9
120 .. 379
120 .. 1605
.I.l1 .. H3
121.5U
121 ... 87&
19.850
19.151
19.852
19 .. 8!li2
U .. a5J
IU.,.!!:]6
122.,581
ill .. 9!2
12).272
U ..... 605
19 .. 842
10Z .. 021
1020380
93.611
95 .. 601
91 .. '586
99 .. 511
lOl .. 110
10).075
103 .... 13
101.556
10) .. 746
104110H
10,\,,196
104.713
103.541
105 .. 526
101.5!1
109.496
lU.482
105 .. 04:.5
Dec.
f1Hf~98.l5 ::
:n,
-33 .. 0'12
4 .. 666
" .. ZOO
3.761
3 .. 347
4:.956
[850](1)
[JGD](l)
(~5aJ{l)
[S50){l)
(125](1)
(350)(1)
[2]
IAIB1C:: (2.1580 x 10-111O J g3 cmS
Hea.t of Fcrm.;ttion
Using time-ot-flight measurements. Harland e.nd Thynne (l,. ~) have identified SF 3 - in the negati .... e ion mass spectra of Sf 1+'
SF 6' and Sf SCi.
Ionization effi.ciency cur-ves obtained foJ:" a dissociative resonance cap'tul"e process involving SF 4 were analyzed
by a deconvolution procedure to give an appearance potential (AP) for SF - of 0.70:10.05 eV.
3
'that the process responsible foI' ion forma.tion was Sf ... (g) + e- :: S'3-(g) + f(g).
Harldnd and Thynne
(.t.) sugge~'ted
Assuming 'that. t.he products are formed Wl.th
no excess energies. we assign the measured vdlue of AP to t.Hl'O of the proposed ion-formation process. and we obtain the
adopted va.lue, AHf3CSF3- ,g) ':; -193.U7.0 kcal/mol hy COmbining AHr3 with JANAF heats of formation (~) for Sf
and r. Using
4
(rA) of RACSf > ::' 2.77.tO.55 eV dnd a fluol'ide-ion aff.inity CIA) of IA!S( )
3
2
This value of LA is in excellent agreement w~th the result (EA :; 2.71 eV) obtained by a magnetron technique (:.).
suggesting th.5t the electron-impact data. 4re reliAble and that the interpretation is COl"l"'(!ct.
this llHf
\lalue~ we calculate an electron affinity
52.7 kce.l/mol.
The electr'On-impact AP for Sf 3 - h'Olll SfSCl ha.s been reported (~) as 7.0~O.2 eV. HArland and Thynne (.t.. 1,) have suggested
two ion [ol"nldtion processes, namely, (A) SfSCHg) + e- :: Sf ~(g) '" f(g) ... fCHgl and (B) SFsCHg) ... e- :: Sf -'g} -+ 2f(g) ...
3
3
We eliminate (A) as a plausible process since it leads to EACSt ) '" -2.1 eV.
We dl'e un-sble to reproduce the r~su1t
3
(LA :: 2.9O.1 eV) obtained for process (A) by Harland and ThYnne (1) and believe their calculations to be in error. Process
Cl(g).
(B) lea.ds to EA(Sf 3 ) :: O.S eV which suggests that EA(Sf ) < EA(SF
3
14
'the electron affinities for S-F species

t.o about 2.2 eV.
AHf
(i>.
>.
We believe that: this is ver'y unlikely hased on tr-ends in
We conclude that process (B) very likely involves exce.ss enc!"gy 'terms, amounti.ng
is calcula'ted to be -185.6 kcal/mol at. 29B.15 K.
DO(SF2 - - f ) is 10B.0 kCl!.l/llI.ol which when compared with JANAF
In addition. we find that the primary b'.:md dissociation energy
DO
values for SF +(91.4 kcal!llIOl) -!lind Sf3(67.3 kCl!!l/mol) indicdtes

3
that the trend is DO (SF 3-) >
(sr 3 f.) DO (Sf 3) . The observed increased bond strengths in both ions rel5 ti ve to the sr 3
radical suggest that 't!lE! positive and negati .... e charges Are delocalized in the even-electron ions.
rurther evidence supporting
00
this view is pc'esented on the SF) "'<g) table (~).

22':'.6 kca.l/rnol a:1d 75.'2 kcallmol, respectively.
The heat of atomization UIHa
) and a.verage bond dissociation energy CDO) are

O
2 .. 586
2 .. 2]5
1.902
Heat: capacity and Entropy
SF 3- has 28 valence electrons, .:Lnd accoroing 'to 't:he \oldIsh correlation diagram (~), the ion should ha .... e a planar structuI'e.
We predict' that this planal" str~ctUI'e will have .ar slightly distorted T-shape (C
symmetry] by o!!ndlogy with t,hdt' for the
2v
isoelect.ronic molcule Clf 3 <:i). As pointed out by frey et a1. (.>, the slightly distorted T-shaped structure of ClF is
3
closely related 'to the trigonAl bipYl"amidal structut"e of SF 1+' We estirna'te structural data for Sf 3 - from that: for SF u (~)
ooon}
-f# .. Q76
-4 .. Z'\6
G.S'\1b
0 ....61
O.. l11
-0 .. Ol9
5 .. 4'\6
10.. 301
-0 .. 259
-0.479
-218 .. 869
u~n9
-219 .. 804
20.06"
2 ..... 951
-0.691.
-0 .. 895
-1.091
-2,20.216
-220 .. 752
-221 .. 230
29 .. 8\07
) ... ~ 763
39 .. 6~1
-221 .. 113
-222 .. 198
... " .. (0)
-1 .. -461
-1 .. 636
-1 .. 805
.9 .. '5"2
- .. 969
-221 .. 688
-22] .. 182
-2.2.1 .. 616
-224 .. 116
sl\ .. no
-2 .. 127
59 .. " 3
61\ .. +06
-2~.z19
1.
-2 .. 4-21
2.
P. H4rldnd and J. C. J. Thynne. J. Phys. Cham. 13, 4031 (969),
-22-4 .. 618
74 .. 3531
3.
JANAf Thermoc::.hemic~l T.sbles: Sf4 (g) Ilnd

SFS-(g), 12-31-76; S!'S-(g). 6-30-77.
14.
5.
F. H. Page and G. C. Goode, "Negative Ions and the Magnetron," Wiley, New York, N.Y . 1970.
A. D. Walsh, J. CheM. Soc. 1953, 2301 (19S3).
6' .. 36,
F3 S
7.0 kcal/mol
Bond Distances: S-F*:= (1.545) AS-F** :: [1.646] A

Bond Angles:
f'''-S-F*>t::; (B7 Q )
F**-S-F*'* '" [17l.jo J
(* - e.quator:tal
*It ~ axial)
-13 .. 198
-zn.:ns
_lB5.6 ~ 7.0 kcal/mol
Vibrational Frequ@ncies and Degeneracies

1
cmw. cm- 1
I.!I, (:rn- 1
5.692
S .. 163
1 .. 586
1 .. 284
U1..Ul
111.1'47
1U.338
H8 .. 7'58
1.1'11 .. 176
..1.1'11 .. 565
S90Q
6000
26 .. 31528 .. 281
30 .. 24'
32 .. 211
-134 .. 714
-130 .. 326
-1.Z5.861
-ll .. 5Q5
19 .. 832
19.634
19 .. 835
19 .. 837
5800
-205 .. 150
,u.<ul
-215 .. 269
uoo
5600
n~J52
-143 .. 599
-1.)9.199
114 .. 543
115 .. 058
115 .. 560
1.9 .. 827
19 .. 8.10
Sloe
ZO .. 437
22 .. 393
31.U3
27.. 142
241.811
-213.550
1.9 .. 152:5
noo
93 .. 102
9) .. 656
94 .. 1'5
94 .. 720
)S.171
63 .. 864
65 .. 846
61 11 829
69 .. 811
11 .. 794
noo
.. SOD
",9QQ
91.947
92 .. 533
1;0 .. 11.2
-16,0 .. 931
-156 .. 6;\.5
-152 .. 321t
-147 .. 9}4
-206.410\
-Z06.U9
-207 .. 208
63.160
Jl.. .J27
".217
-0170.802
-169.391
-165.183
~~Z3Z
3900
<!to 00
UOO
tl.~lltt-\
l!.HfO :: -183.1
WI
16.859
'95 .. 731
96 .. Z.l.8
96.,69]
cH .. 157
97.6U
3800
....
'90 .. 722
lDa .. 494
109 .. 1815
109.859
-173 .. 3'97
113 .. 471
19 .. 820
19,,8.23
1\0400
ftSOD
85.139
-us.alB
-188 .. " "

-iS9 .. .l93
-202 .. 917
-203 .. 286
-203.636
112 .. 9 J.l
19 .. 814
19 .. lUl
3600
4200
8'\ .. 918
-187.658
53 .. 958
55 .. '9J'9
51.920
59 .. 901
61 .. 862
19 .. 810
3400
3500
.300
8'\~Ob3
-178.10]
-203 .. 985
-204.333
-201-.. 681-205 .. 0).1
-205 .. 393
14 .. 602
16.540
I1.U6
81 .. 2:61
l(n .. 77~
110.508
1.. 623
1 .. 342
80~l49
Gf\l .. 89.05515
leaK.
-us. Sf&]
66.942
61.0)5
1000
&Gf"
-1.83... 11"
1'5 .. 052
III)
MIl"
-).. 250
16 .. 613
11 .. 6)0
11. .. .584
Zv
_0><11
_____
-(G-Ho. .)fT
15 .. 090
41-"
Poin'!: Group [e
F 3 S-
5 298 15 :: [66.9 :!: 1.0) gibbs/mol

Ground State Quantum Weight: ::: [1]
lO.
ZOO
( SF 3 - )
05575
.0.
'0.
50.
ION
(IDEAL GAS)
-1..279
-2 .. 510
-z .. lQ8
by considering the effects of removing one of its equatorial fluorine a.toms.
We assume that this remo ....al process would produce
no change in the s-r bond lengths and only minor' changes in the bond angles.
The structura.l data Obtained in this way a.ppear

IA = 2.2638 x 10- 38 , !a = 1.7046 x
reaSonable in comparison with that for CIF 3 (1).

38
10, and Ie :;: S. 5923 x 10- 39 g cm 2
The individual moments JJf inertia a.re:
The vibrational t'cpresentd'tion for the adopted structure of Sf - is SAl f. 29 + 52' We estin:.dte the fundamentals accord3
1
ing 'to SyIMl8tr-y 6pecies by analogy with the frsql.lenc::ies a.nd assignments for Clr) and srl+ (~, ). Since several of the assignments for 81"4 (?J are uncertain, more weight is given to the results for elF).
electrons) and neglect excited states.
We assume a singlet ground s'td'!e (no unpollired
References
1.976
P. W. Hd.t'lancl and J. C. J. Thynne. J. Phys. Chern. ~, 3517 (971).
8.
R. A.
7.
I. W.
sr3(g)~6-30-76;
f(g) and ClfJ{g),
9-30-55; SI'3"'{g), Sr-{g), Sf'l-',e>,
frey, R. L. Redington, and A. L. K. AljihIJry. J. Chem. Phys. ~, 3~1.> (971).

Ch~m. Phys. g. 5393 (1971).
Levin, J.
Sr~-(g),
F3 S -
(')
::I:
~
rn
rn
310
r"""
SILICON TRIFLUORIDE (SiF )

3
TRIFLUORIDE
SILICON
(I
GAS)
0 EA L
F3S I
(SIF3l
(IDEAL GAS)
lIHa;) "
420.4:t 4 kCIlI/mol
Shs.is
:>
GFW '" 85.080709
::
~HfO
-25S. 7 1
Ii
kcal/lllOl
f 3S
AHf~98.l5 ::: -259,1< .t 4 ked/mol
[61.1.i6 :t O.l] gibbs/mol
GFW=85.080709
Electronic Levels lind _~ullnturn Weights
i~
0
Sta"te
T. K
-------~~------(Go-Was)rr
S'
Cp'
-lS9 .. 40"
-2'9.552
-259 .. 659
-ZS6e491
-255 .. 496
-l54.4b7
116 .. 851
139.594
lU .. 226
832(1)
70.520
4-.. 913
-l53.~ZZ
6~
!U~9.O
71 .. 891
13 .. 244
70b
8 .. 54&1
86.111
14.555
10.. .,,06
lZ .. 2901t
-ZSI).74l
-259 .. 805
-259 .. 803
-259.916-259 .. 912.
92.108
18.790
eta.6S0
&0..161
504."9
'00
400
500
1 285
IS.05b
16.932
61 .. 553
11.891
15.552
19~2:jO
l'i1 .. 321
19 .. 394
19 .. "53
1600
1700
1800
1900
dOO
19.50l
54..i
19.518
19 .. 608
2100
.t.':J.00
.i300
2400
2500
IS.108
81 .. 01;70
1b8.()o\$
69.190
88 .. l05
15.812
69.921.
'iIl.589
93 .. 1.32
94.566
95 c 901
77.013
19.o..:l~
100 .. 525
101.5.J1.
82 .. 2'i5
8.So158
84.. 033
84 .. 813
85.b81
19 .. 655
19..014
19 .. 690
19 .. 705
19.718
102c490
1.03.404
10".219
i05cLU
.l OS .. 9z.,:
86 .. 459
87 .. 209
81 .. 932
a8 .. bJl
89 .. 306
2000
2100
2800
,,900
3000
19~ 7,,9
19.. 740
19.749
19.151
19 .. 764
1 Ob.b'ilo
101 .. 44,1
108.159
108 .. 85'::
109.. 52.!
HOO
3200
3]00
34,00
3500
19.771
19 .. 177
19.183
19 .. 181:1
19 .. 193
3600
3700
19~
97.164
98.3lt7
18~lS9
79.2.52.
80 .. 296
81 .. 2.92
99 .. 4b5
~9~960
-z..:ns
-l~
1-t...19S
16~ 1160
U .. Qltl
19~979
21 .. 92.2.
23.. 869
25~a2.::
27.. 178
29 .. 737
31 .. 699
33 .. 664
35.630
37~S98
J9$568
"1 .. 539
-2.60.032
-2bO~096
-260.1.66
-260 .. 21t5
-Z60 .. :U2
-2'2~)61
-2'H~,,98
-250.ZZ2
-2.49~1lt3
-Zlt8.051
-lltb~ 90b
56~3n
41.334
-i::'U~b51
35.500
-2.60 .. 428
-i172. .. 52b
-272.588
-272 .. 648
-272 .. 711
-242,.5"3
-241.3lS
-239 .. 478
-Z37 .636
-235 .. 792
29.076
l7.J34
25 .. 76b
-212 .. 7H
-272.837
-272 .. 904
-.H.I:: .. 970
~213 .. G36
-233,.94,"
-232 .. 094
-230 .. 242
-",8.384
-226 .. 525
24 .. Hl
23.056
21.818
iO~ 797
19 .. 803
-.2:1) .. 107
-273.119
-Z7h252
-2J:.ft.66J
-222 .. 199
1a..S84t
16.034
-220~911
11 .. 244
;U .. 129
.H.02l
90 .. 594
B.51.2
45.485
91~Z09
47~460
91 .. 805
9z.,385
49.435
-213 .. 32.7
~1..411
-273 .. 405
-219 .. 060
-211.190
15 .. 622
HO. J..70
110.. 798
111 .. 40b
111 .. 997
112.571
92. .. 9""8
"3 .. 4~b
9" .. 0.JO
94 .. 5,,9
95 .. 056
53 .. 188
55.)65
57sJ.o't;,
S9.l22
61.301
-273 .. 482.
-z 73 .. 563
-l13 .. bIt5
-273 .. 72:9
-213 .. 816
-215 .. 3H
-213 .. 435
-.o::11.55/f
-209 .. 672
-207.189
15 .. 119
14 .. 577
1"h010
13 .. 417
12 .. 915
113 .. 123
113.611.
U4.J,99
1H.1l1
115 .. 215
95 .. 550
96.013
96 .. 504
Qo .. 9b'"
91.414
63.280
-]65 .. 665
65~260
-365~857
67.. 240
11~20L
-365 .. 850
-3~5 .. &rt6
-J65.&rt5
-203.6"'3
-L99.131
-19" .. 630
-190.12.6
4000
19.191
19 .. 801
19. 60~
19 .. 808
19.811
12 .. 363
11.762
11..194
10.654
.1.0.14"
4100
4200
4300
4.,00
4500
19 .. 814
19.aUT
19.820
i9.flU
19.8,,4
t15 .. Hl4
116.182
116 .. 648
Hl .. 104
111.549
91 .. 85'"
98.285
98 .. 701
99.L20
99.5,4
13.. 183
75~ 165
71 .. 147
19.. 129
81.1H
-365 .. 846
-.1&5.8 .. 9
-165.853
-3605.861
-165 .. 871
4600
4700
4800
.lt900
50000
19.8Zo
1.'9 .. 1)8
19 .. 830
19.832
19 .. 8>4
111.9E5
U6 .. 41J.
118.. aZ9
119.238
119.638
99.921
100.310
100.. 691
lOle066
101 .... :U
83..094
65.076
81'.. 059
16.,,509
"::r
!II
'<
::r
III
:I
13
III
:'"
C
,
III
<
.Z......
69.221
-18:,~b"O
-181~llb
-163 .. 090
9 .. 65-'io
9 .. 190
8.0147
8.325
7 .. 921
-158.SM
-154 .. 011
-H9 .. 51Z
-145 .. 063
-HO.5!i9
7.534
1.164
6 .. 810
6 .. 470
6.1"
-17& .. bll
-112.104
-167~599
5100
5,lOG
5300
5400
5S00
19.8%
19.831
19 .. 839
19.841
19 .. 8~
1"O .. O;U
ll0.<\1&
120 .. 794
1.a.16S
.l.Z1.5l9
19~
1d.8111
89~042
91 .. 0260
101~
794
10":.148
1.0Z.lJ91
93 .. 009
9...,993
96~9n
-365.'69
-365 .. 994
-3it6.019
10':~S19
98~'61
-366~OH
-1360 .. 046
-131.539
-121 .. 010
-122 .. 521
103. 175
100.945
-366 .. 071
-ila.Oll
:I>
Point Group: C3v
"
Bond Distance: Si-f;: [1.5624J A
Bond Angle:
Hedt.
6 .....
19.&/fo
19.647
19.. 849
1'll.a51
103e506
L01.832
104 e 152
1041< .. 46$
104.718
102 .. 92:9
lO-t...9l't
110
-366 .. 145
-)66 .. 182
-366 .. 2:21.
-166.264
-U-, ... 99
122 .1:38
Ll2.58J
1~ .. 922
Ll3.2:56
~pt.
106~898
108 .. 883
11.0.868
-J,6ob~
-108 ...987
-104e475
-99 .. 965
-95 .. 4'53
0;:
'"1'1
-I
:%
F-Si-f:: 109.47120;;:
Product of the Moments of !nerd~:
IAlaIe
[/5.3694
rn
x 10-115 J g3 cm S
::D
!l1:
of formation
The ddopted lI.Hf 29S (SiF 3 , g) ::: -259.4~2 kcal/mole is derived fr-oll'. the mass spectrometric equilibriu;ll. constants
(..) for the re",ction Sifl.l(g) + Sif {g) '" 2 SiF {gJ
Our second .'!Ind third law .'!Inalysis of the ten points
2
3
i.n the 15901:01782 K rilnge, using .'!Iuxilia'!"y da'ta (!.), gives lIHr
:: 7.47!0.19 ",cal/mol (second law) and lI.HJ'<298 :: 7.61~0.OI.>
299
kcal/mol with a drift of O.OS.!:.O.l1 gibbs/mol (third liiw). The third law hedt of react:ion leads to the adopted heat of
det:ermined by farber
formation.
The adopted '"alue is consi3te:nt with the total pressu1'"e dat", ",bove the silicon-lMgnesium fluorid", system observed
by Lc!yne (~).
The value of llHf" :: -235~20 koal/mol, derived by McDonald et al.
(2)
from "ppearance and ionization potentials
and by Wang, l1argrave, and Franklin (::.) from appearance potentials and trBnslat'ional energies, appears to btl too positive.
later paper by franklin 0,2) suggests that the assumption of the fraction of ac'tive vibrations as il constant may have caused
a bias of 15 kcal/rool or more in the derived heat of formation.
lIHf'O : ~75B.7 kcal/mol corresponds to lIHCt
a ;:
420.4 kcal/mol, using auxiliary clail!! (!J.
The electronic levels d.re those tentatively assigned by Wang et al.

excited state is designated .'!IS 2 E rather thdrl 2, as st.'!!1:ed by So (Dc)
(5)
ba~ed
from emission 3pectral observations.
The first
on ab initio Hartree-fock cdlcuhtions and group
The vibrational frequencies are derived from matrix-isolation UV .and IR spectra of Millig&n et al.
(~)
They .also determined 'the angle between 'the 5i-F bonds a.nd 'th\!! three-fold axis to be 7l~2 whic}-, is consistent with the I!Idoptcd
tetrahedral r-Si-f bond angle.
Theoretical calcu.lations (2,~,g) indica'te th",t this angle should be somewhat less than the
Calculations based on d bond angle of 108 0 decrease 5
e't al. (.), the 5i-f bond length is .:I:ssumed to be 'that in
(:!1..!l).
The principal moments of inertia are lA '::: IS
:0
q).
298
by 0.029 gibbs/mol.
5.830
5 .. 528
5 .. 218
4 .. 959
4.689
S.
D. E. l1iHigan, M. E. Jacox, and W. A. Guillory, J. Chern, r'hys, ~, 5330 (1968).
4 .. 4~9
4 .. 179
3 .. 911
3 .. 103
3 .. 411
10.
L. J. Aarons, L
6.
V. Pen' Kcvskii, Theor. Ch,im. Acta ~. 31 (974).

personal communication, October IB, 1976.
J. L. Frank"-in, Science ~, 725 (1976).
S. P. So, J. Mol. Struct. ~. 133 (1977).
11.
I. Gorlov.
r.
H. Hillier', and M.
r.
7.
Y.
rn
In
....
CD
CD
N
c:
'1lI
'1lI
rn
rn

SiHF (g) and Sif 4 (g), 6-30-76; f(g), 9-30-65; Si(g), 3-31-67; Sif (g), 12-31-77.
3
2
G. S. Layne, The Dow Chemical Company, Midll!lnd, Michigan, pe:r'sona.l communication, Aug., lS69.
J. D. McDonald, C. H. Williams, J. C. Thompson, and J. L. Margrave, Advan. Chern. Se!", No.

J. Ling-Fl!li Wang. J. L. Margrave, and J. L. frankli.n, J. Chern. Phys. ~, 51<17 (1973).
cT. Ling-fai Wang, C. N. Krishnan, and J. L. l"iar-grave, J. Mol. Spec'trosc. ~, 346 (1973),
3.
!l1:
o
:I>
5.
4.
rn
en
As suggested by Mil1iRan
The C
structure i!:i well established by ESR studies
3
39
x 10- 8 em!! and IC = 20.5349 x lO-39 g cm 2 .
References
2.
:%
tetrahedral a.ngle.
o(')
i!m
The average bond. ener-gies in
Sif (g), Sif (g}, and Siflj(g) .'!Ire all within'\, 2 kcal/mol.
2
3
9.
5600
HOO
S800
S900
bOOO
290(2)
1.
-365 .. 882
-)65 .. 895
-365 .. 912
-365.928
-365 .. 949
:I>
954(2)
theoryargumentn.
jaoo
Hoa
Co.
!.I06(})
~"' .. 918
38 .. 209
[2]
-1
~9.2.a",
-24",. 766
[2]
281 .. 298
-2"5 .. 808
&i
Illt120
0 .. 026
1.'38
1 .. 181
lIt.lSI
UOO
HOO
1500
[2:EJ
188.023
12.1~5
..8
12:00
61 ...65
Look.
]00
0..000
zoo
19 .. 116
-l .. ZQZ
6GI"
INfiNITE
5 ..... 045
62.205
61.'t6"
BOO
INFINITe
18.628
68 .. 70'*
67 .. 464
Mil"
-25&.610
-2:58.24-1
-257.425
-256 .. 508
0 .. 000
9 .. 250
11.. 660
18 .. 162:
lS.51B
U~ .. 116
18.9&9
HO_It'_
-l58 .. 610
-25e.9SZ
-259 .. 2:05
-259.400
o~ooo
0
,00
600
'00
600
900
1000
~]
.aoJJ~
1. Ukrainskii, and
21.
!l1:
262 (968).
-I
Guest. J. Chern. Soc. faraday Tr6n::;. II 22...167 (l974).
v.
11. farber, Space Sciences, Inc"
12.
A. Hasegawa. K. Sogabe. and H. Miura, Mol. Phys.
13.
Ii. V. Merritt and R. W. Fessenden, J. Chern. Phys.
~.
~.
1869 (l975).
2353 (1972) .
30, 1963; Dec. 31, 1969; JUrle 30, 1910

Juue 30, 1976; Pee. 31, 1977
P
!'3
F3S
...
....
CD
CD
CD
N
U'I
C
....
u
:r
en
II:
ill
:')
:r
HYDROGEN FLUORIDE C'[CLIC TETRAMER
(Hljf lj)
(IDEAL GAS)
GFW = 80.025212
III
:i
HYDROGEN
( IDE A l
III
:'"
...[C
<
I)
:0-
.......
Z
P
f.:I
....
ceo
...,
II)
FLUORIDE
GAS)
CYCLIC
TETRAMER
----gibbsflDOl---~
T, K
0
.00
200
"8
JOO
.00
SOO
bOO
100
'00
90O
1000
Cpo
o~ooo
o~
-(G"-W_)rr
oeo
INFINITE
lOl~185
Ir-H"u,
-5~.3
t""'.....
aHr'
-231 .. 231
-229 .. 600
-221 .. 994
-214 .. 420
-206 .. 681
60 .. 6lt5
45~215
Heat of formation
-28i.608
-281 .. H6
-280.6lt8
-Z80 .. lZ'5
-279 .. $80
-199.393
-19.1. .. 939
-lSft .. 524
39a615
3"' .. 956
31 .. 021
data of two investig<'ltions.
-1TT .. !SO
Zl~6S~
between 50 <we! 5:'0 tor'r'.
~169 ..
814
24..142
invest:igation evaluated K
22 .. 198
19 .. 958
17 .. 912
.1.6 .. 198
l.!lw values differed by 1.5 kcal/mo1.

of H 4 f (g).
13 .. 167
11 .. 863
lO .. 674
9 .. 581
8 .. 589
103.680
108.718
91 .. "01
12 .. 12<
34 .. 328
15 .. 25'0
36 .. 084
11.3 .. 232
''130852
15.50",
111.330
121&088
'9~.237
18~
'll8~!)36
22.5'51
100 .. 1417
l02~ 807
26e lliJa
29 .. 9 l.ft
10<lj~q03
!06 .. 851
108 .. 134
H e 6'IiJ.,.
37 .. 529
H .. 41lt
110 .. 539
11.(': .. 218
113 .. 953
115 .. '570
117.132
45 .. 34)
4';1 .. 311
'n .. H3
57 .. 346
61c liOl
-279 .. 017
-218a<U9
-277.855
-277.260
-276~663
-lb2 .. 5U
-155 .. 24'9
-148 .. 021
-140 .. 822
-133 .. 659
lle .. 641
120.L03
121e518
122 .. 891
124.223
bfj~4'91
l5l~ 738
151 .. 51Z
155~ 336
151..034
6'9.5'98
73 .. 124.
71.868
82.028
-216 e 061
-215 .. 458
-274.856
-274 e 252
-21'3e650
-126e52Z
-119 .. 416
-112.331
-105c283
-98 ... ZSli
158.671
160.251
161.178
163 .. 255
164e686
125 .. 516
126 .. 114
127c991
12?187
130 .. ,)41
16&.Q72
161.itl1
168 .. 723
169.99]
171e2Z1
131 c 411
13< .. 579
172 .. 1t28
113 .. '591
174~ 131
115 .. 8-'&9
176.'933
136.13""
137 .. 71"
138.6l'o1f
111 .. 992
17'il .. 026
1"'1 .. 433
14l&H6
1'113 .. 181
1 " .. 030
144.86]
162 .. 715
161&017
I~S .. &81
111 .. 381
1~6 ..
483
115 .. 688
1"'1 .. 2:11
1600
1100
1800
.1.900
2000
39 .. 851
40 .. 183
ltO .. Itn:
40 .. 131
2100
HOC
2300
2400
2'500
4:10 .. 961
41&168
"'1&35l
41& 521
41 ~ 6 71
2600
2100
2800
2900
3000
4:11 ~ 8e e
410932
3100
3200
3300
)400
3500
"2~ 321
ItZ040b
629
39~491
42~M"
141
420.HZ
42~
"'2~4H1
"'Z~545
""2 .. 607
~2 ~ 66~
412 .. 11&
loZ .. 16{J
"Z .. 811
42 .. 15'\
124.563
121 .. 7if6
.1.30.821
133&663
136 .. 343
1380879
141 .. 284
1Ia30572
1",'50752
141~835
14<,i~S2S
133~655
13'1>c 705
135~ 131
139~613
l"O~
'j32
8thlOl
'9Qc 18'9
94 .. '5088
98.197
lO3.0n
-Zlle052
-272 .. 457
-27.1..868
-211 .. 261
-210.699
-91 .. l50
-84 .. 268
-17 .. 311
-70.372
-63 .. 455
1 .. 670
6> .. 821
6>.034
5 .. 303
.... 62)
-56 .. 5053
-49 .. 676
-itZ .. 81Z
-35 .. '968
3 .. 393
2: .. 635
-210.12.1.
-269 .. 552
-268 .. 986
-268 .. 429
-267 .. 811
-29 .. 119
Z .. 312
1 .. 819
128 .. 499
132 .. 168
1375042
141 .. 321
145.6Qit
-26Tc331
-2b6 .. 79~
-Zim.2b4
-26'5.741
-265.228
-22.325
-15 .. 527
-8 .. 743
-1 .. 912
4 .. 1&2
1 .. .355
O.. 9l1
0.50]
0 .. 111
-0 .. ,261
1"-9 .. 891
154.18;Z
-264 .. 721
-264.222
-263.131
-263 .. 249
-262 .. 177
U .. 527
18 .. 260
24 .. 980
:U .. 689
-0 .. 61"-0 .. 950
-1 .. 270
-1 .. 5H
-1.864
45 .. 073
'51 .. 750
58 .. "11
65.017
7l .. 1Z5
-2 .. 903
-3 .. 135
3~'lJ87
"-2 .. 69l
,,-Z .. 930
42.965
4Z .. '9'H
O~028
UH .. 991
"'6ClO
4700
4800
"900
5000
43 .. 0'56
43 .. 083
43 .. 108
182.9]7
183 .. 86'"
184 .. 171
"3 .. 132:
185 .. 660
14800"6
.119 .. 9'1
184 .. 309
43 .. 154t
186~S32
148~801
188 .. 624
-262 .. 311
-2ftl .. 8S~
-Z61 .. ltOl
-260 .. 905
-260.'530\
43 .. 176
43 .. 196
"3 .. 21'5
43 .. 21<
0 .. 249
In,,JS6
149~555
150~290
192 .. 91;.0
191 .. 259
201~ 57'9
205 .. '02
210 .. 226
-260 .. 110
-259 .. 6'95
-259 .. 281
-25B .. 886
-258 .. 4-92
18 .. 368
84 .. '9Q
91 .. 625
98 .. 242
104.. 852
-3 .. 158
-3 .. 512
-3 .. 118
-3.916
-4 .. 166
214.. 551
216 .. 81'9
-258 .. 107
Hl .. 455
118..050
-It .. 350
-4 .. 526
124 .. 640
131 .. 225
1.317 .. 798
-40 ... 861

-5 ... 019
SLOO
5200
5300
5~00
5500
5600
57(10
5800
5900
6000
U .. 266
4) .. 281
It) .. 296
Itl .. 109
43 .. 323
lea~2Z5
189~048
18;; .. 856
190 ... 649
191 .. 429
.92.195
1S1 .. 014
15t .. 726
1'5~ .. 4l6
151 .. 116
192 .. 91;.1
153 .. 795
lS<t .. 463
123 .. 208
~25J ..
193 .. 688
.9". .. 416
155 .. 122
155 .. 711
221e '38
231 .. 869
-2~ .. '84
-257 .. 721
3SZ
-256.625
Jj
'"'
]8 .. ]83
(SJH1)
[552](4 )
[3060](4)
Interatomic Distance:
r-f:: U.SJ A
0"
::
[4J
IAlaLe::; [1.7903 x lO-ll3] g3 cm 6
Product of the Koments of Int!ytia:
The en thalpy of 4 HF( g) ... HI! r 4 (g) was taken as the medn of third law va lues which were determined from the. equi librium
Briegleb and Strohm'ier (~) measured th vapor densi '-y of associa:ted Hf between 20 and 60"C and
f!"'anc..k and Heyer (2) measul""'ed c
CIt n = 2, 3, 4,
bet"ween -ZD and IDD"C and bet"b'een 10D and 7(10 torr.
Eacn
p
... fer the reactions n(HF) .... (Hf) and reported second IdW values of llH and t.S.
At r. ::; 4 their second IdwPvdlues differed by 4.2 kcal/rnol, which was taken Bsnan estimate of er!"'or, while the calculated third
Using t.Hr
Z96
" -22.38 kcallmol and auxiliary JANAk dl!!"ta (~) gives the hedt of formation
1"~6Q'5
ZitS
1'58 .. "17
5 kcal/rnol
52 .. 068
4100
"200
4300
4ltOC
4500
180 .. 037
181 .. 025
(962)(4}
86 .. ft12
11 .. 683
111 .. '\82
115~ 726
119 .. 911
l.H .. 235
101~
kcal/mol
:,
-1
-Z83.13lt
-28Z.'9M
-282 .. 718
-282 .. 402
-282Q03L
ll.070
31~"t'n
[702]{tI )
189 .. 540
131 .. 987
107 .. 042
5 .. 71&
CjS",
-280.1
!!!~
Log K.
-260 .. 182
-252 .. 554
-240\ .. 89'"
0 .. 0"7
2.759
86.534
8 .. 852
O=
=1
-:262 .. 947
-283.161
-263.208
8~.4"8
91."lI69
aa~q2b
I1Hf29S.15 :; _262.9
INF (NilE
600 .. n5
292 .. 516
190.&18
133 .. 59;
(H. 37;
8l~4<58
6Hf
-280 .. 063
-274> .. 868
-267 .. 691
-260 .. 321
l'5e5.ftQ
28.504
30 .. 5'59
8'5 .. 644
83.431
Poin"t Group C.,.

S298.15 = [83.4.:!: 1I] gibbs/rul
Ground State Quantum Weigh"t
-280 .. 0b3
-281 .. 692
-282 .. 495
-282g'940
83.431
36~
H4
89
-4~ l'9ti
-2,,309
0.000
61.2"9
H.091
:n .. Z85
F4
Vibt'ational frequencies ar.d Degeneracies
OG"
16_024
21 .. 393
38 .. 085
38 .. 611
39 .. 071
4000
S"
25~414
IlOO
1200
U(lO
1400
1')00
3600
3100
3800
3900
( HIf F If )
GFW=80,025212
(')
Heat Capacity und Entropy

The moleCular structlll'e of H4k4 was .!Issw:ned as planar with thE' f atoms forming the vertices of
"the E atoms also lying in the circumscribed circle.
(5) X-ray s"tudies of solid Hf
(r~r
::; 2.49
A)
The length of side <F-Faxis) was taken from Atoji and
and agrees with the 2.52
Awhich
Janzen and Bar'cell
(~)
determined for
The low f-bencing frequency (53 em-I) was taken from Boutin et <11. (.?).
the gaseous ;olymers by elect:oon diffraction.
:J:
sqlJ~re and wi.th
That rings are moI'e s"tdble t"han open chains was confirmed by D-el Bene ,;,nd
Pople's (4) theoretical moleCUlar-orbital s'tudies on Hf polymers.
Lipscomb'~
6,
other vib:oational frequencies were tdken from Kittelberger and Hornig's {8} work. on crystalline Hf.
The
Huong and Couzi (~) a.nd
Smith (!Q) have made spectral studies of the gas ph<'!se in "the range from 3501:04000 em-I.
The Na-rionl!l Bureau of Standards prepared this table (1) by critical a.n<'!llysis of data eXisting in 1972.
con!)ti:ln"ts and t.Hf o selected by NBS (.!.!). we recalcula.te the ~able in "terms of 1973 fundamental constantS
weights
(g>,
(~),
Using molecular
1975 dtomic
and current JAMAr reference states for the elements.
Referer.ces
1.
G. Briegleb and W. Strornneie.r, Z. Elektrochem . .,2, 558 (1953).
!l.
2.
E. U. f'rand and f. MeyeI'. Z. Ele.krrochem.
3.
JAl-lAF Thermochemical Tables:
4.
J. E. Del Bene and J. A. Pople, J. Chern. l>hyv. _~. 2296 (1971),

M. Atoji and W. N. Lipscomb, Act:a Cryst. Z. 173 (1954).
5.
6.
571 (1959).
Hf(g), 6-30-77.
J. Janzen and L. S. BBl"'tell. J. Chem. Phys. 2.Q.. 3611 OB69}.

Boutin, G. J. Safford, and 1/. Brajovic. J. Che:n. Phys. }j!, 3135 (1963).
7.
H.
-2 .. 141
B.
J. S. Kittelberger <ind D. F. Hornig,
-2.\06
-2 .. 1660
9.
P. V. Huang and M. Couzi. J. Chim.
l!!..
.r.
Phys.
Chem. Phys. ~, 3099 (1967).

~.
1309 o.969L
1040 (9513); ~. 1429 US(8).
10.
D. f. Smith, J. Che.m. Phys.
11.
s. Abramowitz ct al., U. S. Natl. Bur. St,j., Rcp"t:. 10904, 239, July, 1972.
12.
CODATA Task Group on Fundamental Constants. CODATA Bl.llletin
13,
IUPAC Commission on Atomic Weights, Pure Appl. Chern.
::2..
g,
December, 1973.
75 (1976).
-4 .. 1),96
Jl.lly 31, 1972 (NBS); Jl.ine. 30, 1977
F 4 H4
J>
en
m
m
-t
J>
SULFUR TETRAFLUORIDE UNIPOSITIVE ION (SF 4 +)
(IDEAL GAS)
GFW .. 108.05305
Mira"
Point Group
SULFUR
( IDE A L
UNIPOSITIVE
TETRAFLUORIDE
G. s ) GFW=108.05305
HO-H"..
wI/mol
aHl"
-3 .. 945
9'1.28"
0 .. 000
99 .. 417
~---gfbbl/mol----
T,oK
Cpo
S"
0
100
200
-(Go-H". .)ff
I 0"
( SF 4 )
F4 S
S298.15 ;;;
Electronic Levels and QuantUJD. Weights
-1
ocr
19 .. 266
2.1. .. ~25
22 .. 737
74 .. 583
80 .. 447
85.381
n~4"
O~O36
'9CJ~.<\"
106 .. 958
7S .. Z49
76.,795
2 .. 0'1'9
99 .. 345
109 .. 422
-59.185
4 .. 293
99~50'\
1l1~9Z4
-\8 .. 922
600
100
800
900
lOOO
2J .. 564
24 .. 108
24 .. 1t8l
24 .. 749
24 .. 945
89.605
93.281
78 .. 587
6 .. 611
99 .. 1919
8 .. 996
iJ. .. 4Z1
lOO~ln
99.426
lO2e044
83 .. 993
85 .. 670
13 .. 889
88 .. 317
89~ 088
114 .. 383
li6~ 809
11.1 .. 886
121..633
125 .. 294
-41.6"
80~4i2q
HOO
1200
1300
1400
HOO
Z5.0'U
25 .. 207
25 .. 297
25 .. 369
2Sa4l7
104.428
106 .. 617
108 .. 638
110 .. 51&
112 .. 268
87 .. 268
88 .. 791
90' .. 241
91 .. 623
92.qd
18 .. 116
21.,391
23 .. 917
26.. ~'SO
.z:8 .. 990
74 .. 464-
9& .. 526
74 .. w..
82
~Z42
16 .. 3H
87~54e
106 .. 912
'WOO
2100
2200
2300
2"'00
2500
!'-
"::r
'<
!"
::r
CD
:rJ
CD
:'"
III
jD
<
:'
!3
...
25 .. 475
25 .. 516
25 .. 549
25~S78
25 .. 603
113 .. 911
U5a4-S6
116.. 91&
118 .. 298
U9 .. td.O
-16 .. 469
-12.20'5
-29.537
-27 .. 3113
89 .. 860
128 .. 816
-25.605
90.633
132 .. 390
91 .. "\05
92.1H
9l .. 'lIU
U5.84Q
-24 .. L11
-22 .. 837
U9~229
-21 .. 735
142 .. 563
-lOa 711
94 .. 201
95.<\>Qb
36 .. 638
39 .. 195
9l~ 10,.
94."695 .. 222
95 .. 978
145~ 845
14ge082
152 .. 2&9
98 .. 134
41 .. is'''
Cjl6 .. 12~
158 .. 532
-.1.1 .. 324
1',19 .. 15>8
100 .. 744
101 .. 69b
4"'e315
46.878
"'9.. 443
52 .. 010
54 .. 578
91 .. 414
98.216-
161 .. 599
16"' .. 636
167 .. MO
110 .. 610
173 .. 550
-16 .. 8U
-16 .. 355
-15a929
25 .. 62:4
25 .. 642
25 .. 658
25 .. 672:
25 .. 685
120 .. 860
l.l2 .. 053
123 .. 193
J.Z4 .. 285
125 .. 333
101~i.~5
!76 .. 461
101 .. 868
102 .. 587
103 .. 301
104 .. 009
119 .. 145
182 .. 198
UIS .. 031
-H .. a..u
-1'\ .. 517
-141 .. 2":1
-13 .. 944
-U&684
70 .. 006
72 .. 580
75 .. 155
11.730
80 .. 306
104 .. llS
190 .. 617
193 .. 378
196 .. U4
198 .. 83'"
201 .. 532
82.8S3
S5 .. 460
88.037
90.615
9l .. J.<;l1t
108 .. 119
108 .. S5S
109 .. 534,
L02 .. 614
103 .. "502
104 .. 361
3100
3200
3300
34,00
3500
25 .. 736
25 .. 7~4
25 .. 751
2S .. 7'56
25.702
130 .. 865
131.682
108.282
109 .. 000
U~ .. 414>
109 .. 700
LlO,,181
111 .. 045
3600
13th 11S
3800
3900
"'000
25 .. 7b8
25.773
25 .. 779
25 .. 78-\
25.789
4100
4200
4300
4400
4500
2'5 .. 795
25.80L
25 .. 806
2'5 .. 813
25 .. 819
5600
'HOO
5800
5900
6000
[450](1)
[800](1)
[3001(1)
[700](U
[200](1)
S_fill
[1.62]
F"-S-f*::: [l09 0
S_Fu ::: [1. 73]
31 .. 535
.. O85
155~"21
-19 .. 921
-19.166-18 .. 488
-1.1 a 811
2'5~SZ6
2'5 .. 933
2'5 .. 8410
25 .. 8U
25 .. 856
25~8M
25 .. 873
25.882
25 .. M11
25 .. 900
25 .. 910
25 .. 921
25 .. 931
25 .. 9"'2
25 e953
133 .. 243
133 .. 990
13S .. "'21
lJ6 .. 10Q
136. r79
1l75Hl
l05 .. 193
106 .. 000
106 .. 783
107 .. 5",3
11l .. b'i2
112 .. 324
112 .. 941
113.544
l1"~.I.H
lO;,,~15
lOoellJ
101b.. 306
lO7~493
110~204
110 .. 872
ill.535
187~a35
204.211
206~a68
209.510
2l2~ 1.26
214 .. 136
1100 .. 411
115 .. 624
116 .. 36"
1.1.6 .. 894
95 .. 773
98 .. 353
100.933
1Q3.514
106.096
1-41 ~O38
1411.,594
tltl .. D9
1.4.2 .. 670
143 .. 193
111e-olr12
111 .. 92L
118 .. 420
118 .. 909
119 .. 390
108.678
l.U .. 261
113 .. 845
116 .. 429
11<;l .. DI4
Ilfh061
UI.h6'98
Hl .. 324
143 .. 70S
14"' .. .207
14 ... 700
14"5 .. 184
145 .. 605'9
!l9 .. 862
120.325
120.180
121 .. 228
121.668
121.600
L24 .. 187
126.115
129 .. 363
131.95)
111 .. 948
U8.569
U9 .. 1{l7
119 .. 798
120 .,08
Z.2 .. 387
244 .. 830
Iltb .. 126
l"r6 .. S&S
147 .. 0'5
141",419
122.100
112 .. 526
l1.2 .. 9"
123 .. 356
123 .. 762
134 .. 5'"
137 .. 135
1)9.728
U2 .. 321
1".. '16
121 .. 013
12:1 .. 614
ZS"..450
256.826
122 .. 215
259 .. """
lhl .. S42
138 .. 068
13856.90
139 .. 297
139~890
141~915
l1.4 .. 709
51 .. i.47
59 .. 711
62 .. 288
64 .. 860
67 ..... 33
'il8~95S
99 .. 690
100 ...20
115 .. 272
112~194
112 .. 851
UJe500
114 .. 141
114 .. 791
H5 .. UO
122.810
123 .. 401
217 .. 112
21.9 .. 896
222.455
224 .. 995
227 .. '519
230 .. 030
232.'529
23'5 .. Q16
2.31 .. 4I9Z
239 .. 945
247 .. 253
249.656
252 .. 058
2&3.893
-U .. 5l6
-15.112
".1.9
-1l .. 881
-ll .. Se"
- 1.0 .. 929
-10 .. 813
-10~ 701
-10 .. 593
-10 .. 488
-!O .. 381
-10 .. Z90
-10.196
-10.10","
-10 .. 016
-'9.930
-9 .. 847
-9 .. 1b7
-9 .. 688
-9.bt2
IAlaIe:; [9.3891 x 10-
114
J g3
cm
Using the mean value <12.15 eV) of these three measured appearance potentials as AMra for the direct
ionization process Sflj(gl'" e-:; Sf 4 +(g) "" 2e-, we obtain the adopted value nHfa(Sf;/,g) '" 99.3 kcal/mol. by cO!!'.bining
6Hr
O with
and
AHf'OCSfl,.,g) ::
~12.0
-laO.9~5.0
kcal/mol) respectively.
'the species Clf
kcal/mol
<.~).
(1,. Z,>, suggesting uncertainties in 6Hr'O and l1HfO of
z:
~7.0 kcal/mol
Our predictions are base.d on the fact that photoelectron spect'rarnetric studies
(~)
(~),
)io
on
show that the first adiabatic ionization potential (IP) is 0.23 eV lower than the vertical value dnc 0.35 eV
The simi~ilrity in the structures of SF .. and Clf

J has bel::!D
and we predict that the geometry changes pT'oduCf!d by ionizl:rtion should also be very similar for the two fluorides.
Additional inforl"ldtion is oSvoilable which tends to provide some support for our adopted value of IP(Sr I1 )
'"
12.lS!O.3 eV.
Fehs~nfeld (~) has observed a ch,"!T'ge:transfer !'edction between sr~ + and NO which sets the 10we'T' limit of IP a't 9.25 eV.
Bindlng energies (7..) for
srI; and Sflj , computed by
CNDO/2 calculations and rescaled according 'to energy pat'ti"tioning concepts,
Three independent measurements <3,
.t,
and ~) of "the fragmen't-ion
.AP for SF + fl'om Sf are in agreement with the resul't AP = IS.61 eV.
We corr.bine 'this AP(SFL;+/Sf ) wit'h our adopt'ed. IP
s
4
6
wl.lue and obto'!.in ':'Hr'Q = 1~9.0 kC<l.l/n:ol for the process SF (gJ = Sll,(g) ... 2[(g).
This leads to a 6Hf o of -176.2 Kcalimol for
6
Sf I; which compares favoT'ably with JAKAF data (],J.
lIHf o is calculated to be 99.~ kcal!mol d't 29B.lS K.
Also, we find that the primary bond diS!$ociatioll .znergy DCi{Sf +-f)
J
is 12.9 kcal/clOl which when compdrect with DO values (~) for SF
(80.0 kcalimol) and SF 4 - (1.;6.6 kcal/mol) indicates tJ-o..l!lt 'the
4
is D~{Sft.) DO(SFI;-} DO(Sflj"').
The observed instability of the radical c4tion 'towards dissociation t.o s r / and r :is
wi:h ion ~bundances (~, ~} obtained faT' Sf 4 : and
) lie 1.11 the range 3.1-7.0.
(See tr.e Sf 3 {gl
+ in the mass spectra of SfSCl and SF Vahtes of the ratio

6
for a discussion on its stability.} The heat: of atomization
and mean bond dlssocidtion energy (15'b) i1re 17 B B kcal/rnol and 69.7 kcal/mol, respec'ti vely.
Delwic!1e (~J has reported an ionization efficiency cu!'vc for SF 4 '" which was obtained from retdrded potential difference
l
1
(RPO) meds ..rements on SF . This curve shows the e:xist~rH.:e of two excited states, lying 26213 crn- and I~Sl67 cm- above the
5
ground state. The level at' 45167 cm- 1 is not included here since it has a negligible effect on the thermal functions.
We
elec~t:'On
for:z;,s 1:wo doublet s'ta'tcs which are non-degenerate.
The ESR spectrum (!.!) of SFI! recorded during the rddiolysis of Sf

fluorine nuclei are equlvalen,.
(~)
with 2.8 MeV electr'ons, suggests that the four

5
However, 'the assignment of this spectrum to Sf~ + has been questioned by Morton a.nd Preston
who pftsented evidence which indicates 'that 'the radical responsible is more likely to be Sf 5'
Their re-assignment (!2)
is $ubscantiated by the results of SeF MO ca.lculations (1.1) on sr '

By analogy with 1:he isoelectT'onic radical PF~ (~, )2),
S
predict that the Sf l, + S1.ruCture is t:::'igonal bipYl'amid wi t1"l the unpaired electron occupying one of the equat'orial positions.
We use bond angles from
(~) and aSSWlle that the loss of an elec'tron from Sf 4 increases both the equatorial and axial
that the bonding in Sf 4 T is weakcr than tha't in Sf L; follows the predictions (~) made for Pf 4
and is fUr'ther confirmed by 'the fact that the !T\an bond dissociation energy 1:5 in Sf 4 (80.0 kcal~mol) is roughly 10 Jccal/mol
38
greater 'than in sr. -t (59.7 kcal/mol),
The individual moments of inertia are:
IA = 2.9805 x 10-,,8, IS:; ::.2107 x 10, and
bond lengthti by 5%.
OUr'
IC
Ll,."250)o;
10-3~
g cm'.
We estimute vibra'tional frequencies from those :or srlj (~) by consideri~g th~ effect of the struc'turel changes brought
about by ionization.
Thus, on go.ing from sr
to SF"
""""i::I:
rn
::0
i!I:
oo
::I:
rn
i!I:
n
)io
I"'"
OJ
assume that 'ttl! one unpaired
c:...
)io
We estimate that the adi.!!lhl:itic A? (or ioniz,,:tion potenti>'!}) could be as
3
lower 'than the resul'ts obtained by the electron-impdct method.
-U~ 113
-U .... 4Z
-11 .. )06
-11 .. 116
-11 .. 050
Clxi.al)
The electI'on-impdct appearance potential CAP} of Sflj+ frol:l SFlj has been reported as 12.2S'!-0.03 eV (!). l2.0S0.1 eV (~),
a.nd l2.lt.0.5 eV (~).
-U .. ZOl
-12 .. 397
-L2 ..
-12 .. 050
(] ::: [2]
[174"]
It* -
Heat of Formation
-U .. 438
-1.l.98a
-12 .. 181
-12&584
F*_S_FU ::: [88.3]
(" - equiitol"iill
have been combined to give lP values of 11.1 eV and 10.6 e\!.
126 .. 341
127 .. 311
128 .. 2,.,b
129 .. 148
00 .. 021
5100
5200
5300
5400
5500
[SOO](1)
-17 .. 919
96 .. 561
97 ~669
25 .. 696
Z5 .. 1D6
Z5~ 715
l5 .. 724
25 .. 731
4-600
4100
00
4900
5000
[2J
much as 0.3 eV lower than "the measured vertical values
2600
2700
2:800
2900
3000
:noo
26213
-18 .. 36'
noted
noo
(500)(1)
r*iII_S_fU
,o0
_00
500
1800
1900
[200](1)
Bond Distances:
S+
4
-1
(850](1)
ii
Bond Angles:
19 .. 215
-1
[2J
Los K.
1600
-1
i~
99.3 .t 12.0 kcal/lllol
AHf298.1S = 99.4 :!: 12.0 ):;041/Il101

Vibrational Fre9uencies and Degeneracies
2.0] gibbs/mol
.!
' we expect" decrease :1..n all of 'the frequencies 'to reflect the weaker
I"'"
rn
In
....CD
CO
N
(Ill
c:
'V
'V
I"'"
rn
i!I:
rn
z:
""i
bonding i1) the ca.tion.

References
O. Glemser. A. Huller, D. Bohler, and B. Krebs, Z. Anorg. Allgem. Chc/To. 357, 18'-1 (1968).
D. L. Hi ldenbC'and , J. Phys. Chern. 77, 897 (1973). _
+
F
j.
and D. R. Armstrong. Mol. Phys. 24,
1059 (1972).
R. A. frey, R. L. Redington, dnd A. L. K. AljibuTy, J. Chern. Phys. 54, 344 (1971).
F. C. Fl;!hsenfeld, J. Chern. Phys. 51;, ~38 (1971).
A. L. Companion, Theoret. Chim. Ac.t.~ (Serl.) 25, 268 (l972)'
~~~~~ ;:~~:~:h~.~i~~\I~i~~~n. S;~ (P \~~~~:71: ~~~e;~~ ~~d w:
Ott. 31, 1976
5.
6.
7.
(~~~i!~~~!~~~'
~: ~: ~~l;i~~~~r ~~~m~~ ~~s~o~r~~~r~~. R~;. 7~a~i:1~~.
10.
11.
12.
13.
14.
15.
P.
R.
J.
A.
J.
A.
Std. 110, 2& U94 8).

Harland and J. C. J. Thynne, J. Phys. Chem. 73, 40n 11969).
W. fessenden and R. H. Schuler, J. Chern. PhyS:- 45, 1845 (1966).
R. Morton and K. r. P:-est.on, Chern. Phys. Lener'S;" 18, 98 (1973).
R. Gregory, Chern. Phys. Letters, 28, 552 (1974).
Higuchi, J. Chern. Phys. ~, 1001 TI969J.
J. Colu:;si., J. R. Morton, and K. f. Preston, J. ?hys. Chem. 21, 651 (1975).
CO
Q!I
F l.j S +
.........
CO
CD
.....
CD
r
')
J
II
,..
...
~
......
Z
~
i'II
...
,.,
IC
I
SULFUR
TETRAFLUOR IDE
( J DE
GAS)
AL
GFW~l
UNINEGATIVE
ION
( SF4 - )
GFW :: 10f.l.0541S
(IDEAL GAS)
SULFUR TETRAFLUORIDE UN.INEGATIVE ION (sri<-)
b.Hf
Point Group (D 4h J
S298.15 :: [74.8 :!:. 2 OJ gibbs/mol
FqS-
08,05415
:; -209.8
FitS -
~ 8.0 kca1/mol
l!.Hfiss.lS:: _21'2.1
:!:.
!I.O kcal/mol
Elec1:ronic Levels and Quantum Weights
-1
State
..
T,"K
R"- ......
_mol
&Hf'
-4 .. 417
-209 .. 172
~---gjb"I""---~
Cp'
S'
-(G"-tr'IN){I'
6GI"
i.o3Kp
21 .. 316
74 .. 171
74.112
0 .. 000
-Zll .. 109
-201 .. 151
300
21 .. 35CJ
H B J13
'15.63lt
0 .. 039
-212.117
23.0J.3
23 ... 943
1".905
81 .. 304
86..551
2 .. 2:68
17.309
4.6>21
-ZU .. Ol4
-213 .. 720
-201 .. 6137
-198.131
-194 .. 328
6.0
700
8
24 .. 481
24 .. 821
90 .. 968
94.169
19 .. 2.27
7 .. 044
9.5H
12 .. 0.05
-214.315
-214.846
-2.28.+06
-228 .. S80
-2.28 .. 161
-11)0.391
-U6.116
-133.. 499
-177 .. 815
-172 .. 232
-228.9..,8
-U.6 .. S12
-2,29~U7
-160~890
-2.29.31S
-229.538
-2:29 .. 746
-155 .. J..'93
-1,,9.4a ...
-143 .. 758
26.090
-229.958
-230 .. 116
-230 00
-230 .. 621
-230 .. E;S9
-138.018
-(]2 .. 265
U.8S2
-231 .. 095
-2.H .. 337
-2U .. 583
-lD9cUL
-10.;1 .. .)16
81.182
2.5~1)49
98 .. 099
25.2.G8
1000
25.324
101. ... 060

103 .. 122
83.093
8<1>.928
86.676
H.'SlS
17.045
1100
. . 00
UOO
25.411
25.477
1400
1500
25.570
25 .. &04
106 .. 1.40
108.354
UO .. 39!,)
LlZ .. laS
114 .. 0S4
88 .. 338
89 .. 915
91 .. ~U
92.831
94 .. 191
19.582
22 .. 127
24 .. 671
27 40 HZ
29 .. 191
115 .. 701
117 .. 262
U8.129
120.1.17
.1.21 .. 416
95.. 481
96 .. 122
'97.9051
99 .. 037
100 .. 125
]4 .. 917
:n ... 480i9
...0.052
622
122.690
1..2l .. 881
125 .. 032
101 .. 170
102 .. 115
101 .. 144
10<t .. 079
104 .. 982.
"'5 .. 194
47 .. 767
50.3U
52 .. 9)6
55.493
105 .. 8'56
1.06 .. 101
107 .. 520
108 .. 315
lO9.01!16
51han
60.651
25~52.9
25.632'
1600
1100
250 .. &'50
1900
2000
25.&92
25 .. 708
noD
24000
2500
2600
2700
2800
2900
300.
nDO
3Z00
3)00
3.00
3500
"'0.
3700
....
3800
3900
<tlOO
4Z00
4]00
...0.
4500
460D
25 .. 675
25.123
250 .. 736
25 .. 750
25 .. 763
25 .. 716
126 .. 128
1.21 .. J.80
25.1'9D
251" 80S
25.820
2'S .. 8J.6
25.852
128 .. 191
25 .. 870
25 .. 888
250'908
25 .. 928
25 .. 949
.1.32 .. 734
133,.'5'SS
2'5 .. 910
25 .. 992
26.014
26 .. 037
26.061
26 .. 084
26 .. 108
26 .. 132
26.155
26 .. 119
Ll.151
10 .. 26'"
9.Z64
s._
7 ... 502
6.721
5.991
S-F '" [1. 63 :t O.lJ
lAlaIe'" (9.4210 x lO-lli<] g3 cm
(rA) of !:A(SF } =- 1.251:0.56 eV.

The value of l!.HfO is
4
obtained from the electron-impact appearance potential (AP) for SF 4 - from SF , I"epOrted by Harland and Thynne q) "'s AP =: 5.01
6
0.1 ail.
This value has been verified in an independent stu1y (~).
We ,usume 'that the nega'tive ion is formed by the process
SF (g} + e- " Sf",-(g) .. 2F(g) with no excess energies. We estil'lti'!.'te the error in the electron-impact experimen-::s to be !:0.3 eV
6
(7.0 kcal/mol) which when combined with the uncertainties in the auxiliary data (~) gives an ove.rall uncertainty in lIHfO of
tB.O kcal/mol.
Our adopted value of EA =: 1.25 eV is supported by EA '" 1.5 eV <.~) iind EA :: 1.26 eV (lQ.) which were predicted by
theoretical calculations.
In the same paper, Harland and Thynne Ct.) also reported the AP(Sf -;SF C1) as ".HO.l aV.
Thi~; leads to I1Hf3{SFI.j-,g)"
4
S
-199.95.0 kcal/rnol and EA(Sr ) '" 0.82.!0.4 eV.
TI,ey (~) also repor'ted appearance potentia.::"s for SF - and Sf s - from SFS C1 wh:ich
4
3
give EA values that <':lre several tenths of an electl'On volt: below JANAf data (~).
Thus, we are led to conclude that dissociative
ionization of SfSCl prohably involves excess energies and that the derived electron affinities arc lower limit values.
m
m
.....
predictions of the SF'l- stability
n.SJ~
-44.. 611
111 .. 272
11.1 .. 963
112 .. 635
76 .. 16"
78 .. 155
81.3419
-233 .. 969
-2.14 .. 2SQ
-n..S35
-23",.. 824
3 .. 041
2 .. $63
2.106
1 .. 615
dissociation energy are 270.5 kcal/mol and 67.6 kcal/mol. respectively.
lU.291.
113 .. 931
114 .. 556
115 .. 166
115 .. 162
8j .. 94S
$6.543
89 .. 144
91 .. 146
94 .. 351
-235.111
-20.8"15
-235 .. "'05
-l.:l5 .. 699
-235 .. 999
-236 .. 2,7
-H .. 921
-8 .. 956
-2 .. 992
2 .. 9'"
0.168
-0 .. 1"
140, .. 623
14! .. 217
141.&38
116.145
116 .. '916
117.4&11&
118 .. 021
142 .. 426
118 .. 557
96.958
99 .. 568
102 .. 180
104.. 791t
101 .. 411
-236.600
-236 .. '05
-237 .. 210
-217.522
-2.\7 .. 832
8.976
14 .. 970
20.91'3
26 .. 'U9
32 .. 993
-0.%71
-0 .. 179
-l.D66
-l .. MO
-1. .. 602.
143.002
U3 .. 566
144 .. 118
119.0152
119 .. 597
(20 .. 102
120 .. 598
110..030
lU .. 6S1
-238 .. 145
-2.)8 .. U2
-l.l8 .. 71'9
-1.154-2 .. 0941-2.326
-2 .. 541
-Z .. 161
1lit .. 152
.i.J5 .. 1Zb
115 .. 878
136 .. 609
137 .. 321
138 .. 014
138.691
139.350
(39.994
148 .. 117
148 ... 645
1" ..660
US .. l"f1
146.125
1"1 .. 211
141 ... 702
1"' .. 105
U' .. 551
150.002
-38 .. 697
-32 .. 164
-26 .. &.25
5 .. 324-
4 ... 697
4.111
1 .. 261
0 .. 881
0 .. 515
121 .. 01!15
120 .. S29
-2.39.42..1
39 .. 01.4
... 5 .. 0"'2
'1 .. 0eo
51 .. 125
63.110
121.562
121 .. 032
122.493
122 .. 946
123 .. 392
123 .. 160
L.;;/:S .. 192
128."'21
1.31 .. 044
133 .. 703
-239 .. 748
-240.076
-2<\0.. .. 05
-2"'0 .. 739
-2-<\1 .. 072
69 .. 220
JS .. 291
8L..359
81 .. 425
93.509
-2 .. 966
-3 .. 164
-3 .. 35S
12.3 .. UO
124.262
124 ..6116
125 .. 1().\
lZS .. 515
1l6 .. .H3
lla .. 986
-2-<\1.<412
-2<\.1.153
-2"'2 .. 0'95
-2<\.2 .. 441
-242 .. 189
99."9
IDS.691
111.1'90
117.815
124 .. 001
-] .. 181
l.I.S.21S
117.901
141~6)0
144 .. 276
146.924
Dee. 31, 1976
-23' .. 100
-3 .. 538
-3 .. 716
Heat of FOI'n';ation
We adopt 6Hf3(SF"4-,g) :: -209.818.0 kcal/mol 6nd an electron affinity
110 .. 563
-1~ .. on
-68 .. 215
-602 .. 3l5
-56.<t35
cr '" [8J
f-S-f:: (SOD]
3 .. 5.2
26 .. 416
26.4-35
2' .. 453
26 .. 470
26.486
S90Q
1.1.886
1" .. 559
(595)(2 )
-5Q .. 5o.)0
1%5.111
146.223
5100
S800
H .. QOIt
15.360
[325)(1)
[300](U
-2J;J .. 6S9
26 .. 315
26 .. .;;]7
26.357
26 .. 318
26 .. 397
6000
-232.089
Zl.'U5
20 .. 9"
[430]{l)
Bond Distance:
Bond Angle:
"'313...19'
"
641
31.095
2'9 .. .302
[150](2)
10 .. 986
26 .. 294
5600
-2.3I .. 8:H
-97.4'U
-91 .. 651
-1!I5.8U
09.150
51.111
50 .. 130
-1
(375)0)
109 .. 8)5
131 .. 886
soOO
noo
"2. .
-126 .. 503
-120 .. 722
-U ..... 9.30
1"' .. 92'
J,03.Z5.
84.'oftl
-1
[500](1)
63.233
b5 .. 815
68 .....00
5100
'200
5300
5500
[2]
-n~9S'"
4900
4800
32.353
Ul.ISl
-2ll .. 346
-232.605
-2)2 .. 672
-2l.:l ...14l
-Z:U .. <tl6
J.Z9.165
130,,103
131 .. 010
26.202:
26 ... 226
26 .. 249
26 .. 271
Hoa
[2J
[15000J
zo.
2100
22:00
&i
(2B1 ]
ZOO
ulloa
p-~-
?Y
= -212.1 kcal/mo1 and a fluoride-ion affinity (IA) of IA(Sf 3 ) = 30.5 kcal/mol. Also, we
29B
find that the primary bond dissociation ener'gY Dg (SF 3 - -F) is 46.5 kcal/mol which when compdred with DO valueS '.?) for sr 4
Our adopted results give ll.Hf
(BC.O kcal/mol) and SF .. + <12.9 kcal/mol) indicates that the trend is D (SF ) DO(Sr~) DO(SFlj +).
These thermochemical
O 4
6N! consistent with an autodetachment lifetime of 16.3 jJ.sec, as measured by Harland land
Thynne (~) using time_of_flight techniques.
The heat of atotlization (ll.Hd
a) for
the pl'oducts S(g) + :f- (g) + 3F(g)
al)(j
\tie assume a square-planar configuration (Dl.i.h Sy~tI'Y) Simi16I' to that f~und for the isoelectronic radical elF I.! (~- 2)
we
estimate the bond length to be slig~t1y greater (0.03 A) than the mean (1.60 A) of the equat:orial and axial S-F bonds ln Sf4
An upper limit value of 1.70 A Cdn be esta.blished from results of MQ calculations on C:f
2
I
:: 3.3526 x 10- 38 and IB :: Ie:; 1.6763 x 10- 38 g cm
A
The squB,r-e-planar structure follows the vibrational repI'sentation Al .. A2 + 2B1 + 8
4 ('!).
The individual moment'S of
inertia are:
+ 2.
We estimate the seven
2
fundamentals by comparison with the observed frequencies foI' the apPr'o'Xim.:ltely square-planar SF 4 par-t of Sf S - (~).
Compdrison
of the experimentally measured frequencies for the related species CIF 5 (~) and CIF 4 -
(~) suggests that this procedu['e should
give reliable estimates.

The electronic sta.tes and levels are based on those for CIFI.l which were predicted by Ungemach
calCulations.
An independent MO study of CIF .. by Gregory
(~) indica.tes 'that the upper level is an
Schaefer
state.
'1">
f~m HO
This, however,
would not alter our functions since both configurations have 'the same degeneracy.
References
1.
P. Harland and J. C. J. Thynne, J. Phys. Chem.
2.
21.,
4031 (969),
Sf 4 'g) and SF (g). 6-30-76; Sf -(gl, SfS-(g)

6
3
and SFI.j"'(g), 12-31-75; CIrS(g), 5-30-66;
f(g). 9-30-65.
!i.
- ... 052
-4 .. 212
-4 .. 361
3.
A. L.
-4 .. 511
5.
J. Chem. Phys.
A, R. Gregory, J. Chern. Phys. ~, JllJ (l974).
Companion, Theoret. Chim. Acta (Berl.)
P. W. Harland and J. C. J',Thynne, J.
6.
J. R. Morten and K. F. Preston.
268 (1972).
Phys. Cheft.. ]l, 3517 (1971).

~~.
3112 (1973).
7.
S. R. Ungemach and H. r. Schaefer, J. Amer. Chern. Soc.
8.
X. O. Christe and W.
9.
D.
10.
L.
Sawodny. Z. Morg. Allgem. Chern.
~.
~,
1958 (1975).
306 (IS70).
Hildenbrand, Private communication, Stanford Research Insti.tute, March, 1977.
R. J. Donovan, P. W. Harland. J. H .Knox, J. A. l''.akowski .and J. C. J. T'nynne, Int. J. Mass. Spectrom. Ten ?hys.
(1971< ).
fI)
l>
mean bond
Heat Cap.:lcity .:Ind Entropy
(~).
:r::
l>
F4S12., 4G'O
(IllEAL .as)
HYDROGEN FLUORIDE CYCLIC PEH'TAHElt (HS.fS)
HYDROGEN
(IDEAL
..
T, K
,
.....
.0.
zo.
..
lOGO
HOO
12CO
1300
1400
lSOO
28CO
2900
'<
"
"' .. 594
]2 .. 903
91.. 191'
1131 .. 804
116 .. 261
101 .. 576
"" .. on
42 .. "1
,U .. 902
45.060
46 .. 098
47 .. 028
41.II!IS9
<\8.600
49 .. 251
49... 840
III
<
~
::"
Z
125 .. 118
168 .. 558
nl .. 621t
174 .. 5"1
134 .. 50\CJI
127 .. 618
130 .. 01CJ1
132~327
uz .. sa
52.453
52.615
1841 .. 94,8
1<\2 .. 680
144c547
146 .. 35'1>
1,\8 .. 107
1""eS07
!52.89<\
187 .. 285
189 .. 532
'53 .. 013
1'1 .. 695
53 .. 253
53 .. 408
53 .. 549
53 .. 671
53 .. 79-4
193 .. 1'80
195 .. 193
191 .. 7)8
19'9 .. 61'9
201~4"'1
203 .. 2:06
200\ .. 9l'1l'
H"-W...
-6..'Z4-
-4Ht'
(HSFSJ
-3I!lZ .. MZ
-345"J1'5
-JU ... M-2

-351t .. 617
-355 .. ' "
-356 .. 0'0
-US.....
-J.z5.. 71'1
......
1.. '4.
.... '56 .. 057

-3'6 .. 227
-356 .. 1117
-3''!Ii.'9'
-us.lta4
-2 .. 9I1Z
0 .. 061
11 .. 16]
15 ... 549
!9~ 815
24.'24
28 .. 883
]3 ..
'''0
38 .. 286
43.109
41 .. 003
52 .. 958
-]55.271
-354 .. 783
-3!U. .. Z19
-353 .. 592
-352 .. 914
-352 .. 193
-3S1 .. 440
-350.. 659
-.J.2'5 .. 592
-315.. 402
-305.. 191
2l1' .. 1,90
[3060](5)
-2'9550U
-284 ... 115
-l1'1t ..
-26".. 155
-2!'H .. 7U
107 .. ,.,8
f8"
-2..... 168
-215 .. 014
-225 .. 217
41 .. 650
42 .. 101
)7 .. 862
data of 'tWo inve.stigations.
-215 .. 418
-205 .. 195
]3 .. 631
15 .. 41.
12 .. 3S1
10 .. 997
9 .. 748
120 .. 11.
126 .. Q78
15g e 066
136.. 836
160 .. 472
161 .. 844
lUeU!4
164.-493
1'\2 .. 231
111 .. 451
-:-n9~729
-]3e e 895
-318 .. 069
-]31 .. Z46
-:U6 .. U6
0\ .. }'1
3 .. 99'
-47 .. 663
] .. 2$5
2 .. 560
1 .. 907
1 .. 293
al~Z99
54 .. 389
54 .. 450
211~789
165 .. 172
161 .. 022
54 .. 560
214&240
Z15 .. 655
217 .. 036
168 .. 2'\>6
16' .. "'43
nO .. 616
4100
54.. 610
218 .. 3''''
171 .. 765
191.1311
"ZOO
54 .. 656
'4 .. 6'99
219,,100
112 .. 890
!'96 .. 600
-329 .. 501
-3215 .. 780
401 .. "S
220&981
222&2<\5
2,U .. U5
173 .. '994
202 .. 068
201 .. 540
2U.. OU.
-)28 .. 061
-327 .. 365
-326 .. 676
218 .. 4'96
-325 .. 9'"
-325 .. 324
-.124 .. 665
-324.013
-32) .. :316
4300
. . 00
4500
54 .. 5Cl
54 .. 140
54 .. HS
5000
54 .. .(147
54 .. 879
908
5" .. 9]7
5100
'4~963
5200
54 .. 988
55 .. 012
'5100
5400
5500
5600
5100
5800
5900
601110
ZH .. 6S0
225 .. 859
227 .. 014
228 .. 146
Z2'9~255
230 .. JO
2:n .. 411
175 .. 076
116 .. 138
11'7 .. 181
UII .. 2M
119 .. 20'
180 .. 196
181 .. 166
182 .. 120
183.051
163 .. '900
16'9 .. 335
114 .. 171
nO .. 225
185,.679
223 .. ' ' ' '

229 .. 465
234.. 954
240.. 447
24$.. 942
251 .. 4)9
256 .. 939
-335 .. 629
-334 .. 833
-3J4~04'"
-3.)] .. 263
-332 .. 492
-331 .. 730
-330 .. 971
-330 .. 236
-3.2:2.1'\6
-:122 .. 128
2)4 .. 491
185 .. 180
261.. 946
-321 .. 518
-32:0 .. 911
-320 .. 326
55.076
55 .. 095
215oU9
186 .. 658
273 .. 453
US .. 961
-)19 .. H5
-.319 .. 111
284 .. n2
259 .. 984
295 .. 4'98
-3U .. 6D)
-!i18.044
-311' .. <\95
55~O34
5S~055
2)Z~459
233~481
183 .. 919
184 .. 881
2'36~4M
181.524
55 .. H3
231 .. 423
55.130
231 .. 365
188 .. 316
1119.215
55 .. 147
2" .. 292
1'90 .. 042
262G 442
6~S~
5~6<\1
-56.697
54 .. 32:3
141.636
151.04'9
158.411
13 .. 8"
-65 .. 164
3600
HOO
3800
3900
4000
206 .. 582
208 .. 198
21 .. 497
19 .. 214
17 .. 279
1 .. 599
1 .. '5]7
54 .. 0'1
209 .. 170
26 .. 194
2:3 ..986
-102 .. .301
-93 .. 121
-83 .. 914
-74.a53
3300
3400
3500
54 .. 175
54 .. 252
29 .. 9'"
-38 .. " '

-29 .. 663
-20.. 100
-11 .. 751
-2 .. 831
6.062
0 .. 714
O.. lU
c..
between SO and 550 "torr.
Briegleh and Strohmeier
Franck a.nd Meyer
<:V
measured the vapor
densi't~
C between -20 and 100C and between 100 and 700 torr. Each investip
gation evalya.ted Kp at n " 2. 3, 4, for 'the reactions nOiF) .... (Hf'n and repor"ted second law values of AM and AS. At n :: 5
their second 1",w values differed by 5.2 kcal/mol. which was taken as an estim.ate of error. while the calcula.ted third law
values differed by 3.1 ked/mol.
Using 6Hr'29S ::: -30.35 kcallmol and auxiliary JANAF data
-I
%
:a
a:
g
%
regular pentagon and
wit'h the H Atoms also lying on the circU1Il$cribed circle. That rings are more st:able than open chains was confirmed by Del Bene
and Pople's (Ii) theoretical molecular-orbital studies: on HF polymers. The length of side (F-F ",xis) was tAken from Atoji and
0
0
l.ipscomb's (5) X-rAY s'tudies of solid tIT (f-F ::: 2.1.19 A) and agroes with the 2.52 A which Janzen and Bartell (6) determined foOl'
HF gaseous p~lymers by electron diffI'action.
The low F-bending frequency (53 em-I) was taken from Boutin et
(1..)'
The
other vibrational fre.quencies were 'taken from I<ittelberger and Hornig's (~) work on crystalline Hr. Huong and Couzi (~) and
I
Smith <!Q) have m.ede spectral studies of the gas phase in 'the range trom 350 to 4000 cm- .
The National Bureau of Standards prep.!.l'ed this table <ll' by critical ana.lysis of data existing in 1972. Using molecular
constants and .6.Hf' selected by NBS (.!l). w~ reca.lculate th~ table in 'terms of 1973 fundamental constants (11), 1975 atomic
;1.
weights (:!l), and curr-ent JAMAr N!ference states for the elements.
1.
G. Briegleb and W. Strohmeier, Z. Elektrochem.
~.
668 (1953).
S.
H. Atoji and W. N. Lipscomb, Acta. Cryst.
50 .. 215
59 .. 066
'7 .. 836
6.
7.
J. Janzen and L. S. Bartell, J. Chem, Phys. !!. 3611 (1969),

H. Boutin. G. J. Safford and V. Brajovic. J. Chern. Phys. ~. 3135 (1963).
8.
J. S. Kit:1:elberger 4nd O. r. Hornig, J. Chern. Phys. ~. 3099 (I9S7).
16.. 5'i'9
-3 .. 639
85 .. 141
94 .. 074
102 .. 192
-3 .. '68
-4 .. 283
9.
P. V. Huang and H. Couz.i, J. Chao Phys. ~. 1309 (1969).
10.
-4 ..
-4 .. 813
11.
D. F. Smith. J. Cham. Phys. ll. 10140 (1958); !!!. 1429 (1968).

S. Abramowitz: et a!.. U.S. Natl. Bur. Std . Rept. 10904, 239, July, 1972.
111 .. 494
12.
CODATA Task Group on fundament",l Constants, CODATA Bulletin
II 0 .. un
128 .. 864
U7 .. SJ)
-5 .. no
-5 .. 416
-5 .. 671
13.
IUPAC Commission on Atomic Weights. Pure Appl. Chern.
14-6 .. 188
- , .. 916
154.. 813
-6 .. 152
163 ..... e
112 .. o,o
180... 105
189 .. 311
-6 .. 310
-6.598
-6 ... 09
-1 .. 012
-7 .. 20B
1.
~.
,.
(;
f""
i!m
f""
m
In
.....
en
c:
"til
"til
f""
113 (l9SI.t).
a:
m
g.
a:
CD
CD
N
References
-t .. 740
-Z .. U8
-2 .. 555
-2 .. 934
-3 .. 295
191' .. '01
gives the heat of forDl4tion of

The molecular structure of "Sf 5 was a.sl$Wlled as pld.na.r with the F a"toms forming the vertices of
JANAF TherDlochemical Tables: HF(g}, 6-30-77.

J. E. Del Bene and J. A. Pople, J. Chem. Phys . ..... 2296 (1971).
sa,
(.!)
HSFS(g).
E. U. Franck and r. Heyer, Z. Elektroche.m. 1... 571 (1959).
)2."3
of associated HF between 20 And GUaC and
(~) measured
2.
-0 .. 349
-0 .. 1]1
-",laO
,.
The enthalpy of 5 HF(g) .... HSFS(g) was taken as the rne4fl of the third law values which were determined from the equilibrium
3.
14.
14 .. 9<\Z
23.'00
,.:z:
0 :: (5]
5
112
IA1S1C = (1.0598 x 10) g3 em
"1'1
He",t of Formation
-196.. 163
-186 .. 510
-177 .. 050
-167 .. 562
-IS8 .. 1.23
F-f:: [1.5] A
Product of the Momenta of Inertia:
.... 'Ml
15 .. 06.
-148 .. 122
15" .. 625
156 .. 144
157 ~62"
Intera.tomic Distance:
64 .. 290
55 .. 612
53 .. 902
540 .. 000
U2.0525
13,.. 400
-139 .. 165
-UO .. 041
-120 .. 763
-111 .. 5U
-341.401
-3oW1 .. 564
[53](11)
[552](5)
-141\ .. 812
115.363
[202](5)
[96,](5)
-345 ... 665
110.. 035
-352. I> :I: 6 keal/llol
' ....1.'
88 .. 883
," .. 140
99.41.9
1(14 .. 118
l51e<\59
1'53 .. 0M
b.Rf;98.1S '" -)55.0 .t 6 kca.lImol
2:11... 799
1) .. 6SO
-342 .. 25<4
AH.fQ ;:
INfUllTE
1S1t .. 806
-349 .. Q)'5
-348 .. 205
-347 .. 362
-3," .. 517
-343 .. 960
-343 .. 106
F 5 H5
Point Group Cs
S29S.15 '" [97.6:t 5] giblHilmol
Ground State QuantUID. Weight = 1
IAaKp
57 .. 968
63 .. 021
68 .. 130
U .. 210
11 .. 445
-3"9 .. 857
100.031515
-1
AGf'
0...000
-5 .. 429
FS"S
I:
Vibrational floe.guenciea and DegenerAcies
]l00
3200
'It .
119 .. 79'iil
l.22~ 514
150 .. 290
154 .. U9
151 .. 279
161 .. 905
165 .. 324-
52 .. 195
4800
4900
:'"
114 .. 023
116 .. '969
140 .. 752
104 .. 648
107 .. 823
110 .. 967
136 .. 691
138e 757
II
::1:1
123 .. 586
1]0 .. 036
1.15 .. 811
lU .. 050
t45 .. 852
'Ii 1 .. 5i1J4
98 .. 934
111 .. 320
5" .. 8l4-
li
.,.nz
119.. 974-
51.222
51 .. 514
51 .. 906
'\6CO
4700
::r
~---(G"-B'...)jT
S'
INFUU'fE
123.130
100 .. 0\41.
'97.594
36 ... 615
39 .. 116
PENTAMER
6FW-IOO.031515
(1 .. 000
..... )1
50 .. 815
3-000
CYCLIC
0.000
lO.8Il
21' .. 699
J2 ....20
50 .. 356
.600
"CI
Cp'
1600
2700
::r
GAS)
1100
1800
1900
2000
2100
l20a
2300
2400
2500
Co.
FLUORIDE
Gni'
:z:
-I
December, 1973.
7S (1976).
July 31, 1972 (NBS); Jvne 30, 1977
F 5 H5
...
5'"
CD
.....
III
III
...,
CD
CD
1\0)
(:)
SULFUR PENTAFLUORIDE (SF 5)
')
(SF S )
GFW=127.05202
SULFUR
PENTAFLUORIDE
(IDEAL
GAS)
CJ
.
~
I
......
r:
.
e
0lI
T. K
~-----~~-----Cpo
S"
-(C'-II"_lrr
0
100
laO
9 ..
16~
57~O68
15G
8~b
6S~363
ZO.
2J. ...25
1l",8U
,00
_00
500
ll.SOl
2,. .. 955
12 .. 9~4
19.(:,.6-
27GG21
a5~ft56
bOO
700
800
900
213,,309
2'\l1G 152
94 .. 93b
zq~72"
98~869
JO .. 139
17.578
79 .. 747
8L .. 897
lOOO
]\;G"Q
102.396
L05.581
83.982
25 .. 985
1100
1200
lJOO
1.400
30.667
108 .. 500
111.176
81' .. 901
89 G 731
0 .. 000
30~84.2
0,,000
90.505
113 .. 650
115 .. Q51
118.0'99
[20 .. 115
31..142
lZZ~OU
H~406
123~806
L900
2000
31 .... 66
3l~ 522
ll5.50b
lZ1e III
lOI~157
2100
2.200
2300
2 ..00
31 .. 576
31.730
2~OO
31 ~ 780
1l8.to60
130~ 110
IH .. 531
132 .. 881
134~ 181
19.602
22.658
25.73428.825
31.929
35 .. 04'"
9L~4n
dCI"
-200.440
13 .. 576
16.512
-211 .. 01.8
-20S~8&]
-211.129
-217.814
-218 .. 155
-200.331
-,Ha.:ns
-182:.990\
-218.359
-231 .. 329
-172~409
-2]0.951
-230 .. 565
-165.064
-157.165
-230 .. 111
-229.774
-229.31S
-22&.919
GFW " 127.05202
(2]
-1~.b8CJ
-188 .. 869
-117.102
LocKp
[10000]
(2]
(30000]
[20000]
[2]
INoFINITIE
"1.171
224... 953
146.91:5
AHf2Se.15 ::. _217.1
145.9U
106..172
82.553
-1
(2]
[600]{l)
(400)0)
552(2)
(550](1)
[450](1)
[350](2)
912(2)
a '" 4
= [90 0 J
(*
= equatorial
IAIS1c '; {1.41S7 x 10-
113
... = axial)
] g3 cm
Another recent review (~) of the thermodynamics of SFS led to selected vCllues of DO (SF
t.HfO is calculated from the bond dissociation process SF (g) :: SFS(gl + F(g) with
6
DO '"
92.{J!:3.0 kcallmol and JANAF
DC
The information. which was considered in arriving at the selected
-218.13 kcal/mol which agree with the results adopted here.
The electron-i1u.pact appearance potential (AP) of F- from

and CUI'ran (~).
S_Fu:: [1.51] A
auxiliary heats of fot'lI\(!tion (!).
22.818
-1
(550)(1)
]4.419
29.9012
-1
ItO.Oill2
260094
[eOO](1)
Heat of Formation
-1"3.279
[2]
FU_S_F*
Product of Moments of Xnertia:
3.6 kC(l];!mo1
VibE'4tional freguencies and Degeneracies
6-6.654
55.2.9]
.'.099
-150.50~
-136 .. 086
-128.926
f*_S_yllt::; 90
:!:
Iii
Point Group: C4v

0
Bond Distances: S-F*::; [1.56] A
Bond Angles:
t.HfO " -211L 7 1'. 3.6 kcal/mol
-1
E.i~
(25000]
&i
-214 .. b'it'i
1. J'S6
10.632
(IDEAL GAS)
5.6 kcallmol
Si9B.IS :: [12.8 :t 2.0] gibbs/mol
-1
-21S.7M
-ZU... 691
-211.124
0.0"\0
2.He
:t
Electronic Levels and QtIantum Weights
-211\0.69'
4.9!!15
'B .. L4J't
94 .. 737
MIl"
o " 372.2
fi~
-3 .. 085
0.000
71 .. 102
15 .. 486
.)1.271
_....
-l.'IiH)!
-1.849
72.811
1000
1700
1800
F5S
11"-11"_
INFINITE
87 .. 918
74 .. 609
12:.811.
30.. 982
31.095
3l.1'il0
AHa
sr 6
-f)
'"
value is reviewed below.
92.6:!:3.0 kcal/mol and ~Hf298 '"
"
has ~en reported as a.pproximately zero by Harland and Thynnc
In addition, Curran (~) measured the kinetic energy of "the negative ion and found I('E. (Total) :: 0.2310.05
-228.58"
-12i.793
20.126
11.745
01\7.. 578
50 .. 128
-228 .. 192
-221.800
-ZZ7 .. lt16
-221.030
-226.651
-114.687
-101.603
-100 .. 546
-93.50S
-86 .. 490
13.. 83'
12 .. 208
10.. 755
9.01\51
L03 .. 002
lM .. 20Z
L05 .. 360
104.419
lO7 G !i61
'53,,683
57.0U
60 .. 208
63.379
66 .. 5'54
-226.272
-225.896
-225 .. 523
-22S.15Q
-Z2~ .. 180
-79 .. 490
-12 .. 509
-65 .. 547
-58.598
L&8 .. 609
109 .. 625
LlO .. bll
111.50&7
112 .. 4'H
69,. 735
72.920
-224.410
-224.043
3l .. 'il1'6
H .. Ol4
135.lt30
136 .. 63)
1He l'i1l
138 .. 'U't
139.999
16 .. 110
-Z23 e 677
-223 .. 310
-222.9lt1
-44.749
-37.846
-30.951
-2 ... 01'9
-11 .. 2UJ
141..050
1 (g.2 .. 0 .... 9
143e05i$
144.019
144 .. 951
11.3 .. 401
-222.5eO
-222.217
-221 .. 85)
-221 .. 490
-221 .. lZ9
-10. )63
-3.52:5
3.30410.122
U, .. 927
0.731
0..241
-0 .. 21'
mel, respectively.
llSOO
32 .. 071
32 .. U9
32 .. 10'5
1l .. 2U
32 .. 256
-0.651
-1 .. 057
JuDO
3700
3800
3900
'tOOO
.i2 .. 300
32 .. 34"
32 .. 3e;7
J2 .. ~29
32 .. 470
1"5 .. 802:
146 e 1"8
147 .. 611
148 .. ~Sl
149 .. 27ofg.
119 .. 118
108 .. 272
23.724
30 .. '510
37 .. 288
11.9 .. U,O
120..585
111.513
U"'.. 758
-220.767
-220,,406
-220.0,U
-219 .. 635
-219,,327
-1."0
-1.802
-2 .. 1ItS
-2 .. 46'
-2.116
Heat Capacity and EntI"opy

We assume that the five fluorine atoms form a tetragonal pyramid al'ound the central sulfur dtom Msed on evidence from a.n
EPR study (~.> which shows "that four of the fluorine atoms are equivalent:.
This structure is further supported by recent scr MO
4100
lt200
4300
4400
4'500
3l .. 3lL
32 .. 551
l2e 590
32 .. 628
32.666
1SO.071
4600
HOG
4800
4'il00
32.10]
32 .. 1",,0
12e 715
32 .. 810
J2 .. 844
153..829
154 c 51.i!
1S00
2bO.
2100
2800
2900
3000
3100
3200
3300
HOO
5000
S100
H~b2i1
31~ 61CJ
31 .. 829
31 .. 879
H~927
114~281
U .. 710
88 .. 920
115~ 138
115 .. 974
116 .. 188
'9t1 .. 576
lU .. 583
118 .. ]60
'92 .. 13"
95 .. 35]
101 .. e04
105~O36
118.001
121~989
121 .. 260
124.. 517
127.71&
l.:H.GU
124 .. 630
1.34.'11
155~l22
155 .. 898
15t> .. 561
L59.09,,159.699
1&0 .. 29,,160 e 879
33.091
Ible"5,
16Z,,020
.l6l .. S17
.33.119
33.1ltb
19 .. 305
82 .. 5Q5
122 .. 669
123,.336
lZ3.. 99Q
33.0l4
33 .. 063
~900
4 ..... "'35
121 .. 294
5600
5700
6000
41.291
150~861
!l>500
saoo
38.167
151 .. 621
152 .. 371
153 .. 11Q
32.&77
3Z~ 910
32~ 9"2
32.913
33 .. 004
5200
5300
"00
96.261
<Iil' .. 720
99 .. 120
100 .. lt6'"
157 .. Zn
U7~851
15a .. U6
125.259
125 .. 876
126 .. 482
127.. 077
137 .. 58~
UO.. 1S59
14 .... U9
147 .. 421
121'.6&2
128.236
128 e 801
129.356
129.902
150.101
1'51 .. 991
151~209
16Q .. 585
-218 .. 968
-21.8 .. 612
-218.256
-217 .. 902
-217 .. 550
-217 .. 198
-2 Ui-47
-216 .. 502
-216 .. 1.54
-215 .. 811
-215.467
-215.1.29
-214.192:
-Zl4.456
16J..I84
-21"-123
167.186
170 .. -491
-213.795
-213."""
-213 .. I4l
-212 .. 819
-212.501
130,,"'40
130 .. 969
131 .. 489
(7) .. 19&
132.002
132.501
UQ.U2
117.109
JUDe 30, 1976.
Dec. 31, 1977
-51 .. b6b
~.O55
50 .. 81Z
5T..562
64 .. 303
7L .. 035
77 .. 158
8"'.472
91 .. 181
97.882
104 .. 573
111 .. 260
117 .. 9)6
124 .. 611
131 .. 273
15.665
8.273
7.2031
6 ..
5.3)6
4.517
22:.
.s..161
3.063
2,,416
l .. US
1.254
-3 .. 068
-).346
-) .. 610
->\.102
-"-:uZ
-,,-551
-It .. 761
-.ft .. 962
-S"U5
-5.)40
-5.511
-5 .. '"
-5.85Z
-6.00.
157.870
-60U.. "
171 .. 13)
In .. 1S7
18<\ .. 313
ell.
Combining 'these results with the electron affinity
(E:A)
of F of 3.399 eV (~}, we obtain an upper limit value fo!;'
of
for SFS to bring the calculated and experimental SF 4 /Hf concentrations into good agreement. These results suggest ~HfO(srs,g):::
-21.>1.1 kcal/mol, or DO(SfS-n = 65.2 kc.al/mol. We a!;'e Wlable to reanalYze these shock tube equilibriUJTI data but presumably the
llHf" and DO values should be adj usted for the changes in AHf" of Sf I,j
(~).
Bo'tt and Jacobs () used infrared and ultraviolet absorption "techniques to study the therITld,l (l6S0-2050 K) dissociation of
Sf 6 in a shock tube.
They interpreted their rate data in tel"rrtS of the RRK theory and showed that the results were consistent"
Lyman (~) has reevaluated the SfS dissociation data in tet'ftls of the more complete RRKM
with DO(SYs-F) :: 15.9!4.0 kCl!.l/mol.
unimolecular reaction rate theory and presented evidence which indicates that the DO (sr 5-f) is con.siderably higher than previously reported. His analysis of 'the rate da.ta yielded a DO value of 92 kcal/mol which we adopt.
The heat of atomization (6Ha3) and mean bond dissociat:ion energy (ljo) are calculated to be 372.1 kcalimol and 7~.lJ keltl!
t\Hf(j combined with that for SFS* (~) gives an ionization potential (IP) of ll.lll eV which appears reasonable
in comparison with IP values for the other sulfur fluorides (1.).
ca.lculatio~5 {~.l which predict that the F"'-S-F* bond angle is near 90 0
The geometry optim.ized bond lengths
(2.'>
appeal' to be
about 0.2 A too large in comparison with experimentally measu~d S-f bond lengths for other sulfur-fluorine species (~).
We
ass\J.1l'H! th4t the S-F* bond length is the same as that reported foI' Sf
sl ightly shorter thdn the equ~tor'ial
(lQ.).
and S2FlO (!.). The axial bond length is taken to be

6
bonds. in accordance with the pattcrn followed in the related molecules Cl r 5 (1) and Te r :,
38
39
The principal moments of inertL" 4re:

I " 3.0708 x 10and Ie'" Ie'" 2.1"'71 x 10g cm
A
Smardzewski and Fox (!.!.) repor"ted the matrix infra.red spec"tra of SF 5 formed during the vacuum ultraviolet photolysis of
and its derivatives, SFSX (X=f, Cl, Er, Sf )' in argon matrices at 8 1(, Values of ',)7 and v8 are taken from this recent
S
6
study. The other seven fundamentals are estimated by anAlogy with those for SF 5 - (:!.) and C1FS ( g ) . Double (\11 and \/7) and
l
triple (v , \14' lind va) coincidences are predicted at about 800 cm- and 550 em- l , respectively, based on the infrared spectra
SF
of Clf 5
q.1).
The four upper elec1;t'onic levels are estimated from 'those observed for Sf 6 * (12).
s'tate and upper levels are all doublets.

Our thermal functions essentially update and e>r:tend those previOUSly reported by O'Hare (~).
calculated functions covering the 'temperature range 50 - 6000 K.
bipyramid (D3h symmetry).
Sf (g). SFIj(g), SFS(g), ST (g), and Sr{g), -30-16; F{g). 9-30~65; r-Cg), 12-31-71; 8 2 F10 'g),
2
6
2.
~:5w~g~~n:~~, S~Ae!~)Re~:-t~~7~~ p~~i!!~~d)~-30-6
-6 .. " '
3.
4.
5.
6.
P. Harland and J. C. J. Thynne, J. Phys.

73, 4031 (1969).
R. K. Curran, J. Chem. Phys. 314, 1069 (1961). A. P. Modica, J. Phys. Chelll. 71, 2713 (1973).
J. F. Bott and T. A. Jacobs, r. Chern. Phys. ~. 38SQ (1969).
Chem.
~: ~:
13.
14.
15.
A.
H.
R.
K.
J.
P.
R.
i:
Wilkins (~) h4S a1:[;0
We cannot completely rule out this structure but consider' it to be unlikely.
References
~ Thermoche~-cal Tables:
9.
10.
11.
12.
We assume thst the ground
He .assumed that the s'tructUI'e of the radical was a trigonal
-60].07
-60514
-6,.716
DO
<3.2 e'J (73.1 kcal/mol)'

Modica (2.) perfonned shock "tube measurements on mixtuN!.s of Sf /Ar, SfSCl/Ar, and Sf6/H'{ and analyzed the equilibrium d4ta
6
with a thermochemical equilibrium computer program. With aHfa (SFII,gl -': -172.2 kcal/mol, Hodic,," (~) adjusted the value of t.Hf o
-).862
137 .. 933
14>\ .. 584
L51 .. 21l
16'.504
(1)
~~~ ~~dC~~mF.P%:~t%k.1t~.(~~~~~Lett.
!t. 99 (1973).
Gregory. Chem. Phys. Lett". 28, 5,52 (l974).
Edwards and H. A. Houty, J.~em. Soc. 1969, 703 (1969).
SlII4rdzewski and \01. B. FoX, J. Chem. Phyi:"6"1, 2309 (1917).
Christe. Spectrochim.. Acta, 27A. 631 0971')."
Delwiche, Dynamic Mass Spectrom:-T, 71 (1971).
A. G. OIHare, Argonne National La.ooratory. Report No. ANL-73l5. Contract NO. W-31-l09-Eng-38, July, 1968.
L. Wilkins, Ae.rospace Corporation, Report No. TR-DlSS 0240-20)-19, Contract No. r04695-56-C-0158, J\3ly, 1968.
R.
A.
R.
O.
5 S
(')
l:
~
1'1'1
~
)II
SULFUR PENTAFLUORIDE UN'IPOSITIVE ION (SF 5 of)
(IllEAL GAS)
GFW = 121.051466
Poin't Group [C .. v]
SULFUR
PENTAFLUORIDE
(IDEAL
GAS)
UHIPOSITIVE
GFW-127.051466
----&fl>boI----~
T.
I{
"8
Cpo
S"
-(Go-lI"_l(f
1:1"-11"'..
-3.. 901
10O
'00
iii
:m
II
C
!it
l'
<
~
.....
.....Z
28 .. 338
1S8 .. 9'56
2g e llb
29 .. 746
30.15S
lb.D09
18 .. L82
SO .. ))4
1.168
10 .. '417
13 .. 595
lib. 591
1geb22
11\>1..584
72.7'57
'n~3Z1
42.018
29.568
81 .. 808
22.619
25 .. 756
Z8 .. U9
30 .. "'!)]
H~205
H .. b21
31 .. 680
31 .. 131
31 .. 790\
31 ~ 851
31 .. 906
H .. 901
32$016
3000
32~
3100
3200
3100
9:ta392
100.85b
10"' .. 049
82 .. 421
lOb.C)6}
86.3<\>5
LO~h640
88 .. 176
89 .. 924
91.592
lL.95~
'B~166
35 .. 070
112 .. 115
114 .. U6
llfh56b
84 .. 427
116.583
9~.711
120~4a2.
38.195
9b e 172
97eS73
98 .. 916
100 .. 212
41 .. 327
44 .. 467
47.61'\
50 .. 767
122~277
123.';118
125~59'j
121 .. 136
128~609
130 ... 018

131 .. 310
132 ... 669
133 .. 920
In ..
12~
101 .. 4507
102 .. 658
103 .. IU8
57 .. 091
60 .. 2:62
10~.938
63,,4]8
106 .. 021
66 .. 621
107.070
108 .. 087
110 .. 031
6'51.808
73 .. 002
76.20l
19.405
51.926
13lh21;18
137 .. 413
138.501
109~Ollt
110~962
82~61S
139.555
lltO .. ~77
111 .. 868
112~ 7lt9
1 U~607
lH .. 4~4
lL5 .. Z60
85.829
32& 50""
32 .. 5"6
12~ 586
73
146.139
14>6.984
1"1.808
116.057
116c834
111 .. 594
US .. 33 7
119c063
32.. 025
J2~ 663
148 .. 613
119 .. 774
IltCj~..,OO
32~69'il
32 .. 73<\
32 .. 761
32.06lil
122
HOG
32.114
3Z~ 225
32 .. 215
32 .. 323
3Z~ 310
3&00
32 .... 10
14~.384
3700
3800
3QOO
32~4bl
145~Z
41.261
41.084
"H.ZU
56.930
57.021
62.255
67 .. 529
32 .. 22l
n.1.16
llt.Oll
34.907
35 .. 800
100.9'58
101 .. 167
113 .. J.03
119.368
1.25 .. 369
""20.058
"1'il.!.511
-19.0411
-1&.6.14
-18.,266
36.691
)1 .. 581
38.lt65
39.351
40 .. 230
131 .. 311
137 .. 199
143e031
h6.819
154 .. 55()
-17.936
-16.,.611
-iflt... 4.1
-16 .. 298
-16.. 126
-15.. 965
45.. 486
188 .. 115
193 .. 604
-1.5.'14
199~041
-15 .. 536
-1.5.401'
-15.2&S
204.448
209 .. 822
150 .. 169
150 .. 921
151 .. t.51
121 .. 152
121 .. 820
122 .. 475
32 .. 799
32 .. 830
152.378
32~860
)2 .. 588
32 .. 91'5
153 .. 175
154.453
15'5 .. 117
5100
5200
5300
HOG
5500
31 .. '941
3l .. 965
32 .. 989
H.Oll
155.770
156 .. 409
157 .. 038
33 .. 032
1'58 .. 260
5600
157 .. 654-
"leo-ea9
160.. 252
165 .. 904
111 .. 516
117 .. 092
182.630
II 8. 240
121 .. 505
153~On
-11.618
-U' .. 366
"U.U.I
41 .. 110
4l..987
"2.8&3
''-3 .. 738
" .. 613
120~HO
4600
"t700
4800
4900
5000
-3411t.014
-29.51 T
94.6-61
98~ 739
143~"H
[1]
-1
~
[550](1)
~
[800](2)
[600J(1)
(400](1)
[550](2)
(550)(1)
[4S0H!)
(350](2)
S-F* = [1.50]
S_FU ::: [1.46]
F**-S-r* '" [900)

r*-S-F* = [gao] (It _ equatorial)
(U _ axial)
[1 1261 x 10- 113 ] g3 emS
!-!).
has been measured by photoionization <]). electron-impact
~~~~~~~:i~~~e~pectroscopy
(8)
(9)
i~: ~;o. 2b
<~~:;~
<i~: i3
.a Sf 6 {g) 't e- = SFS+Cg) + r<g) + 2e
b Sf ClCg) -+- c- = SfS+(g} + ClCg) + 2e5

No study hAS been made of 'the kinetic energies of the fragments prOduced by photoio1l1zation or electl'On~impdct of SFS dnd
SF 5Cl.
va.lue.
As a result, the ionization potentials (IP) derivE:d from these studies
~) represent upper liJnits to the true
SF 5" is pr-oduced in the pho'toionhation of Sf f:, by rapid dissociation of SF 6
whose ground state is expected to exhibit
q).
Jahn-Teller instability
Sf
energy
Po
(products S+(g)+5f(g
The heat of atomization
(6Ha O' and mean bond dissocia'tion ene'I"gy (ITa) aN! 351+.2 kcal/mol and 70.8 kcal/mol, respectively.
-14.. 851
-14.. 754
4V
this confi.gul'lI'tion is predict:ed t:o be planar as a result of a reduction in the repulsive forces (16) upon ionization.
54 .. 199
55 .. 0'67
55 .. 937
56 .. B06
57 .. 613
241. SOl
24t6 .. 691
251 .. 862
251 .. 001
262 .. 125
-14.,661
267.230
272. .. 309
277 .. 3&8
2:82 .. 407
287.4,25
-14.2"
-14>.170
-14.097
-14.. 021
"'13.959
are predicted at 800 cm-
128.01t4
131 .. 31'
5B .. SltC
59 .... 04
60 .. 2.68
61.129
61 .. 918i!1
123.117
123 .. 747
124 .. 366
124.973
125 .. 569
134.598
62. Mol'
29Z.421
291.408
302 .. 370
307.311
"'U.. 891
-1J..,82,9
1"-1 .. 141
66.255
112.2"
126.. 155
UI..,034
126 .. 131
127.297
121 .. 853
128 .. 4,00
154~329
67.102
67 .. 942
68 .. 782
69.. 619
70 .. 452
317 .. l58
322 .. 050
326.931
331 .. 793
336 .. 641
11.279
72: .. 105
]41.472
12 .. 92'9
351,,0 ....
355.88S
360.658
33 .. 0503
158.8S6
5700
lZ8 .. 939
H .. 072
5800
5900
6000
33 .. 091
33 .. 108
33~ 12.5
L59 c 44L
160 .. 016
160.582
161~ 119
12:9 .. 991
130.50-'
131.010
1Z9~lt69
12~.H3
131' .. 879
01.704
141.164
6~
144.451
157 .. 621
160.921
164 .. 229
167.533
110 8 840
17+.. 1411
177.458
110 .. 169
Dee. 31, 1976;
Dec.
.. 555
65,,408
13.. 747
14 .. 560
:'11, 1977
346.,.29Q
-11.761
-1.3.101
-U.. 64.
-U.. ' "
-U.n5
-13 .. +81
-13.428
-U.377
By analogy with SF 5
and sr 5 - (!Q.). we adopt a tetragonal pyramidal structurf,; (C
four equatorial s-r bond lengths are assUlJioed equal to that for SF 3" (~).
The <'1:i81 bond length
symmetry).
1;
The Sf" part of

The
assultl.~d to be slightly
shorter than the equatorial bonds, in accordance with the pattern followed in the rela.ted molecules eIr (!..Q) and Tef - (~:2).
S
S
38
The individual moments of inertia are: I A :: 2,8393 x 10and Ie:: IC -;: 1.9915 x 10- 38 g cm 2 .
We estimate vihrat:ional
frequencies from 'those for SF 5 (!.Q..). SF 5 - (.!..Q..), and elF 5 (1!). Double (VI and 'li ) and triple (v ' v ' and va) coincidences
7
ll
3
1
and 550 em-I, respectively, based on the infrarE:d spectra of CIFS (.!.!). The electronic levels are
calcul<'.fted t"rom 'the RPD measurements of DelW'iche (~). We do not' include levels predicted to lie above 40,000 cm- 1 since these
have a negligible effect on the. thermal f .... ncti005.

independent RPD study (~-,.
1.
2.
3.
The e}ti5tence of the first 'tWo excited states is verified by an
11.
13.
14.
15
16.
17.
18.
jAJ
iii:
oo
::r::
m
iii:
i!m
I"'"
m
In
.....
CD
C
~
en
c:
."
."
I"'"
-I
R. E. Fox and R. K. Curran. J. Chern. Phys. 34, 1595 (I96Il.
D. L. Hildenbrand, J. Phys. Chem. 77'"; 897 (1973).

D. C. Frost, C. A. McDowell, J. S.~andhu. and D. A. Vroom, Advan. Mass Spec'trom. 4, 731 (196B).
A. W. Potts, H. J. J...empka, O. G. Str~ets. and W. C. fTice, Phil. Trans. Roy. Soc. Lond. A 268, 59 (1970).
S. P. Pullen, Ph.D. Thesis, University of Tennessee, 1970.
P. Harland and J. C. J. Thynne. J. Phys. Chern. 73, Ii03l (l969).
...
SFr(g). 6-30-76; ITg), 9-30-55; CHg). 6-30-72; SF -{g). SF
(g), and SF 't(g), 12-31-76;
3
3
~: 5~~) N:~d B~".-~gt~'ndl.2-T~lc-h7.7 ~o~~ 1;&0)-'3 ,6~3906-86.6,
4
D. F. Torgerson and J. B. Westmore, Can. J. Chi!m. g. 933 (1975).
Y. C. fehsenfeld, J. Chem. Phys. ~, 43B U9H)'
J. R. Morton iUld K. r. Pres'ton. Chem. Phys. Lett. 18. 98 (1973).
A. R. Gregory. Chem. Phys. Lett. 28. 552 (19711). L. F. Drullinger lind J. E. GriffiThs, Speetrochim. Actd 271793 C197l}.
H. A. Edwards and M. A. ~ou'ty, J. Chell!. Soc. !!..9, 703 (191)9>K. O. Christe. Spectrochl.m. Acta, ill, 631 (1971).
11.
::D
J. Dl!:lwiche. Dynamic ~..ass Spectrom. 1, 71 (IT70).
7.
-I
::r::
m
:z:
V. H. Dibeler and J. A. Walker, J. Chem. Phys. 44, 4405 Cl966).

V. H. Dibeler and F. L. Hohler, J. Roes. Natl. Bur. Std. 40, 25 (1948).
5.
6.
8.
9.
'TI
m
iii:
4.
10.
-U.].U,
-U.. 2n
-13.. 229
-13.,181
-11..137
(l!:... ll)
Co.
I"'"
is calculated to be 41.263 kca1fmol tit 298.15 K.

Using JANAF da.ta (10). 'We find that the primary bond dissociation
(SF 4'" -0 is 75.4 kcal/mol. This value appears Nasonable in cOlJ'\paris~ with DO v",lucs for o'ther even-electron
positive and negative S-f species (lQ), providing some additional support for ou!" adopted t'esul'ts.
,..:z:
,..
n
,..
As a result of this, an aceta'ate determination of the threshold energy for the dissociation
process is difficult. We choose to adopt a mean ~Hf~ value of q2.2~5.0 k<:::al/mol based on the results :neasured in four
photoelec'tron spectroscopic studies (~, .~.) of the
/SF + dissociation. Our adopted heats of formation correspond to
6
S
:: 11.14.tO.37 eV which is in agreeillent with 'the limiting values of 9.25<IP<12.05 eV (!.l).
225 .. 11!l
-1,..,.02
-L4>.322
(!-!) ,
(~) on the formation of SFS + from SFSCl. All auxiliary data !!Ire from the moet recent JANAf tables (!.2.) with the exception of
the value for oHfO of SFSCl. We use lIHf O{Sf CI,g)
..:247,48 kca1/mol ( g ) .
5
REFERrNCE
HETHOD
~
~. kc.al/mol
~
(1)
Photoionization
<15.29
<1.J5.88
<11.3
(2)
tlectron-Impaet
15.9!0.2
<59.91.i
<11.9
(3)
tlectron-Impact
25.85%0.15
<58.79
<11.9
(4)
RoPD
15.751:0.05
<56.1J8
<11,8
?hotoe1ectron Spectroscopy
15.30
46.11
11.31
(5)
Electron-Impact
15.50.tO.l
<50.n
<11,5
(6)
Photoelectron Spectroscopy
15. 35.tO. '2
47.26
11.36
(7)
Photoelectron Spectroscopy
15.15
42,65
11.16
231 .. 049
236.288
-t" .. "5
(4]
a s\Jllll!l,ary of the reported .sppearance potentials CAP) along with

Also included in the sw:mn.ary are results derived from an electron-impac1: study
"'14.571
0;-;
Presented below
-15.,059
-14> ... 953
95.504
A
A
Bond Angles:
Heat of Formation
-15.. 671
-15,.. 169
IA1S1C
S+
5
'" .[41.263J ked/mol
Bond Distances:
-1
~
[SOO](l)
""U.S4J
.31.329
10l.978
105 .. 22.2
108.470
11t.. 723
lU .. 980
141~569
142 .. 534
-1
(1)
results arrived at from an: 4114lysis of the data.
"'26.'01
-2 ... 32:6
-22,.34'
-21.439
-20.6"
215.113
220 .. 490
89~O49
92~Z14
[1]
[1]
173111
Vibrationa.l Frequencies and .Degenera.cies
Ili
29036
3710l.
and photo~lectron spectroscopy (~,
as.zao;,
", ... 358

47 .. 230
40.t03
48 .. 972
6.Hf298.~5
-'1. no
30.445
77.917
49 .. 84650.115
51.587
52.458
5;"328
"
CD
4 .. 99~
2600
2700
2800
2900
4100
4200
4300
4400
4500
::r
73~911
31.2.89
3la365
31 .. it 34
.H .. 0\99
3le561
!'-
!II
12 .. 126-
83~901
It..OO
1100
lEiOO
1900
2000
'tOOO
(')
78~O81
27e 057
JO"b78
30 .. 854
30 .. 993
31.10'8
3,,"00
'<
25~OOO
1100
1200
1300
HOD
1500
2300
2"00
2'50\l
::r
71 .. 234
"1.263
-1
i~
4HfO = 42.2 .t 5.0 kcal/mol
2.0} gibbs/mol
The threshold energy for the formation of SF S+ from
It.2)~
2 .. 383
.... ".
U.2.01
7l.231t
o..OOQ
'i
[1]
9275
AGro
71.367
0...,..
FSS+
-1
f.i~
21.555
.00
10.
80O
900
1000
2100
(SF 5 +)
2L.ttl]
'0O
'00
'00
.aGO
-It.Hl''
10.
SiSS. 1 5 -; [71.2
:) s +
.....
10
10
N
~
.....
CD
1:1
::r
c:
"n
SULFUR
PENTAFLUORIDE
;!
( f
GAS)
::r
lit
DE' L
UNINEGATIVE
CD
III
T.
----gibll8lmol---_
Cpo
S"
-(0'-8". .)"
( SF 5 - )
FSS-
H"-H"..
&HI"
&Cf"
LocK.
0
100
200
lit
...
29'
24.. 2t.7
15.3'H
750.391
0.000
-303.228
-285.828
209.515
'00
.00
..,0
'4.33't
15 .. 541
15.391
27~
022
2B.533
B2e95~
0.045
-303.231
-304.175
-28'5.720
-279 .. 795
L62
r8~340
29.4oft2
30 .. b96
94.451
99.037
103 .. 013
106 .. 673
80.596
8Z .. 910
ES .. LS]
67 .. 315
14~l12
17.3~9
30 .. 8<;18
L09 .. Cil18
8'9 .. 469
lQ.~49
<
:"
Z
...
.!'O
CD
CIO
N
'00
700
800
900
lOOO
llOO
1Z00
1300
1400
1500
)O~O;Z5
~O ..
'H9
8'i1~
16 .. .389'
3lo.0lt9
112.870
91.1t65
31.16b
tl~~577
'H~363
H~Z57
ll8 c Q1&
l20.)95
O;S~
3l .. :UO
23.546
-3G4~B31
-213~625
-305 .. 362
-305. S03
-267.331
91.1}4
-2bO .. 'il51
81..473
-255~ 722
-247.782
-239. 8~O
60.1.69
Other reporttolj values of EA(Sr 5 } include >1.465 eV (~), 3.2 ell
52.416
charge-transfer studies
-319~L91
-319.248
-319.309
Electron-impact
111~6JZ
6 .... 0430
61.594
70.759
73.926
17 .. 0'93
B0..261
83 .. 430
-320.'926
-321.07).
-321.227
-321.384
-321.54'9
-111.'971
-103.931
-95.887
-81.835
-79.182
'9.41.2
10"12
1 .. 't84
86 .. 600
-321.115
89~HO
-n.Ft7
-63 .. 651
-55 .. 517
-47.500
-39.418
5.056
4,.lU
1 .. 681
1000
3l~(;9Z
14'o~4,""
112. .. 696
113.726
1.14 .. 7H
115.693
116.634
3100
3l .. 699
31 ~ 105
145.-Cta3
146.490
H7.465
148 .. 412
149.331
11 T.. 54i.B
118 .. 436
119 .. 301
120.l44
l.20 .. Q65
92 .. 9"1
-321.881
-322.063
960HZ
-]22.2.45
99~283
-322:.433
31.12'0
31.727
]le731
150 .225
IZl.llbS
1..22.5"'6
102."56
105.628
-322.623
1.51~q",O
123~3Qa
I.Qe~801
Ji .. 134
-]22.818
-323.017
152:.765
153.566
1.24 .. 053
114 .. 781
111.974
-323.2.22
.l.I.5~
148
-323.432
1510 .. 352
155 .. 117
125.493
116~ 189
lIb. an
127.538
128.19l
118.322
L2" .. 496
-12l.M6
-323.864
-324 .. 018
-32'+.:51 1
-321t.552
U8.832
12Q~ 460
134.195
137 .. 370
L40 .. 5,,5
143.121
146si'J7
'5500
560Q
5700
')BOQ
'590Q
&000
axial)
IAI 8 I C :;: [1.2559
l(
10-
113
) g3 em
3l~710
ll"liS
31.719
lie 137
L51~094
l06.9112
108 .. 215
1.09 .. 394
1.10.5JZ
31.740
SI ~ 143
31.7lt5
3l .. 747
3l.749
156 .. 5"'4
157.301
31.751
H.75J
3l~ 755
31 .. 756
31 .. '158
1.58 .. 005
158 .. 688
159.356
l60 .. 011
1&0 .. 653
31.,,159
3l~ 761
161 ... 282

1&1~ 8'98
162~ 503
163 .. 097
L63 .. 680
U! .. 855
u2 ..... :n
L6 ..... 2S2
H~762
31.76]
31 .. 1610
31 .. 1&5
3l .. 767
3L ~ 767
3L .. 168
31 .. 76'9
155~864
16lt~81."
165~3b7
Lb5.'HO
166.It""
result, the derived electron affinities (EA) NpreSSnt lower' limits to the true value.
<:1)
789
139.91l
141 .. 106
l4Z G 258
143 .. 3b9
IH'~032
15.821
Sl~
H .. b58
;sl.MS
11.6017
31 .. 665
Uft~626
As
-152.085
-.1.44.073
-1)6.057
-lZ6.tH3
-120.005
4&,633
26oGO
2100
2600
.::900
5100
5100
5300
5-'#00
(). and 3.66:1:0.04 eV (l2. L The first two results are based on
~} while the latter value r-epresents a dir-ect measurement of EA using the magnetron teChnique (!.Q.).
'i.
-320 .. 264
-320.385
-320 .. 5Ll
-3l0.MS
-320.783
39.. 136
42.331
45 .. 481
l37.373
136 .. 669
133. L57
with no excess or kin<etic energies.
Electron-impact
Elect!,Qn transfer
3b.O'lil
.,3-\
J l~ (;.;,;, 1
31 .. 635
31.647
31 .. 586
11 ~bO~
6<il1.859
Collisional ionization
lO3~026
104.401
105 .. 722
,Uh6S7
779
:32 .. 908
29~
liD!)
ZlOO
2300
".,00
2SoJO
10100
equatoria.l
(>
[l.~6]
= gO"
sunm<'lt'y of the results derived from these me4$urement:,. Also included. in the summary are resul't$ obtained from an electronimpact study (J:.) of the process e- + SFSC1(g) = SFS-(g) ~ Cl(g). We assume that the fragment-ions are formed in each process
(2,)
128 ~ 293
129.'99a
131 .. 616
1.1..2.8'9
(~)
31.512
:3-1.540
31 ~ 5ilS
3l~
2.626
5 .. 411
s..313
'l:)
1800
4800
4900
5000
o " Ii
S-F** ::
rot~S_F1t
The threshold ene!"gy for the di8sociativ~ electrotl attachment process e- + SF Cg) '" SFS -(g) + F(g) has been measured
5
diNctly by means of lJl4SS spectrometty (,!.-::,).
In addition, mass spectrometric; studies (5. IS) have bee.n reported on various
electroon transfer reac1.ions .... hich provide independent estimates of the enthalpy for the ;bo:;e process. Presented below is .a
206.1.44
152.811
1.1'1).600
26.,Z)4
23.66421.37'9
19.314
17.4'14
lQl~592
46000
-192.058
-184.072
-176&086
-168.089
-160.091
L2b~4q3
4.200
4100
HOO
45110
(II
241(2)
-319.745
-31'1.8H
-319 .. '135
-320.037
-320.149
31~478
.. lilO
[1<3S](2}
3~2Cl)
Reference
1700
3800
HOO
4000
269(1)
46.012
lOO .. O95
.noo
512(1)
470(1)
32.471
2CJ1.1"5
l.U~558
~500
595(2')
"0. 783
124 .. 586
3000
435(1)
-2Z3.'n~
389
HOO
3400
Point Group C~v

D
Bond Distances: S-F*
[1.56J A
Bond Angles: ru_s_f'Ot = (e5 e J
?9(0)
-231.891
31 .. 431
3200
-1
-119.311.
-319
-lL9 .. S0Z
-ll9.578
-319.658
lbl)
1>00
1900
-;tOO.OOO
F5S-
.b.Hfis8.H :: [-303.228) ked/mol
Heat of Formation
9&.889
q8~ 52q
2QOO
GTW = lZ7.a5z564
lIHfO '" -300.0 1 8.n kcallmol
Vibra.tional Frequencies and Deg-eneracie:;
II'
-".519
(!DAL GAS)
5298.15 " [75.4 t O.SJ gibbs/mol

Ground State Quantwn weight:: [lJ
_....
GFW=127.052564
:D
:"'"
[ 0 N
SULFUR PENTAfWQRIDE UNlNGATlVE ION (Sr -)

5
lIHa O :: 379.1 t: 10.0 keal/mol
130~074
UO.680
Ul.273
~it.,,'H6
~8.106
61~26T
1Z1t~670
12:7.8"5
1)1 .. 020
11:1.5-\1
134f.084t
162.177
1 34t.617
135 .. 142
135~ 659
136.167
llb.667
165.'95'
16g e UO
172*107
175.48<\
11s..Ul
-327.470
-327.161
-32& .. 069
"'328.37&
-328.6'93
Del;!. 31, 1916;
Dec. 31, 1977
3.05)
-0.490
-0.901
-1 .. 293
90,,601i2
1.902
1.3072
0 .. 810
0.394
-1 .. 668
-Z.026
>3.
>3.71<
~o
-306.72
>3.99
11.53
-295.19
>3.1.49
11.1.45
-295.07
>3.49
1.4.61
-271.45
>2.46
~1I-\12
-~ .. 661
-4 .. 902
1&4.389
-5.918
5ffj(g) = Sf'S -Cg)
{A)
e-
(E)
e- + SFSCl(g) ~ SfS-(g) + CHg)
-I-
f{g)
2.31
:>3.69
-3Qlj .41
9~
SfS (2.), _:?8a.36j:O.2; r (~).
aAuxiliary tr.HfO D.at3 (in Kcal/mol):
18.36:1:0.4; Cl (~), 28.597; SF Cl (~), -247.1<8. SF

5
5
(2.>,
-214.71:3.6.
We reject the electron-impac: results_on the dissociative electron attachment pr-ocess fol"' Sf SCl since Harland .md Th~nne
and SfI,J. which lead to EA that are too low (2.).
The other results aI"e reasonably conS1.stent:
also I:'eported ~s\llts for SF 3
DO(Sflj-- n, and mean bond dissociation energy

The infraI'ed and Rollman spectra
(li,
flo
~) of the solid adduct C5F'SF~ .Ire consistent with a slightly dist"orted tetragonal
is thd.1: esti:n<1:ted by Drullinger and Griffiths (11).

IC :: 2.0301 x 10- 39 g cm 2 .
-
'The prinCipal moments of inertia are:
': .3.0475 x 10- Sand 18 :::
Srnardzewski and Fox (!:!) reported 'the matrix infraNld spectra of SF 5 - formed during the Vo1cuum ul tI"aviolet photOlysis of
Sf 6 and S2flO in argon zatrices dt B K.

Values of \'1' \>3' and \1 are tdken from this recent study.
The other six fundamentals
7
aN: those measured by Christe et a1. 'g) for' the SF 5 - anion observed in the Raman spectra of the solid adduct CsF- Sf 11' An
ell)
of vibrational frequencies for the SF's - anion show good agreement with those adopted here except for \,)6'
(g> observed a weak band at 38B cm- l in the infrared spectra of solid Cs"SF - which they aSSigned to
5
I:l double coincidence between
Drullinger and Griffiths
This bdnd does not appear in the spectrum reported by Christe et al. (11) who dssumed
\)4 and \)8 as obServed for tM related molecule elF S (g).
Drullinger and Griffiths

200 - 2000 K.
(11)
We adopt this latter lls5ign~nt.
have pr-eviously evaluated thermal functions foI' Sf ~ - at selected temperatures in the range
Using the bond l;;;-gt:hS estilllated by Drullinger and Griffiths and their"vibr4tional frequencies. we calculate
entropies which are about o.a gibbs/mol lower than those reported. The reason for this discrepancy is no't apparent.
Refert!nces
~r"la.nd and J. C. J. Thynne, J. Phys. Chettt. 73, J.I031 (1969).
2. W. M. Hic.k;man and D. Berg, AdvdII.. Mass. Spec. lR'S, 4Sa (1958).
3.
C. Lifshitz, A. M. Peers, R. Grajower. and H. IDSS, J. Chem. Phys. 53, 4605 (l970).
4. C. L. Chen and P. J. Chantry, BulL Amer. Phys. Soc. IS, 41B (1970),5.
C. LifShitz, T. O. Tiernan, and B. M. Hughes, J. Chem:-Phys. 59, 31B2 (1973).
6. R. N. Compton and C. D. Cooper, J. Chem. Phys. 59, 414(} (1973J.
7.
JANAF Thermochemical Td~les:
sr~(g), 6-30-76; ITg), 9-30-65; Cl(g), 6-30-72; SF -(g) and Sflj.-(g), 12-31-76; CUS(g}.
3
8. ~~3t6~!~:Fg~:~ :~~~~~!~~~: ;~~e ~;;~~3
l~:
lL
12.
13.
lij.
I:
1968.
tyr:~~e~:e~~'p~ge~h~~~Y~~r~~y4;!c~li~:\O~2 (195~).
L. F. Drullinger and J. E. Griffiths, Spectrochim... Acta, 27A, 1793 (ISH).

K. O. Chl'ist:e, E. C. Curtis, C. J. Schack, and D. PilipovTai, Inorg. Chem.. 11, 1679 (l972).
H. A. Edwards and H. A. Houty. J. Chem. Soc. 1959. 703 (969).
R. R. SS'laJ"dzewsJd and W. B. Fox, J. Chern. Phyi":""""!Z. 2309 (1917).
(")
:x::
m
m
m
3I-
-I
31-
a.N 379.1 kcal/mol, 108.6 kCll.lImol .!!.nd 75.B kca1/oo1. respectively.
pyramidal structure for the SF 5 - anion. We 4dopt this configuration and dSSume tha.t the lenfth of the four equivalent bonds
is the same I!I.!O that in SF 6 (]:). The axia.l bond length is 'taken to be slightly shorter <0.1 A) than t)1e equatorial bonds, in
accord.ance with the pattern followed i.n the related molecules elF 5 (2.> and TeF 5 - (ll). The value of the yu_.;_r* bond angle
indll!p~ndent set
-5.13"",
-5.359
- ' .. 575
-'5 .. 785
1~1.9"
-305.56
-300.95
va'
156 .. 110
131.'560
139 .. 759
1.15
-2.. 361
-3.8'.
- .... 153
EA{SF )a.
5
__"_V_
5.77
-3 .. 012
-1.314
-:1.,605
-2.""
AHf3'SF5 - ,g)8
kcal/mol
with the mean EA value of 3.710.2 eV. This value cOl"'l'esponds to lIHfO (Sf -,g) = -300.0!..8.0 kcalll:101 which we adof t ,
5
o
6.Hf is -303.229 ked/mol at 298.15 1< and the fluoride-ion dffinity (IA) is IA(SF ) = 59.1 kcal/lllo1. Using JA.NAf data (2),
4
we find that the heat of atomization (lIHa3) to form the products S(g) -to r-Cg) + 4F(g), the primary bond dissociation energy
2.461
Cl.196
'98.813
10th'99l
llSa 115
123.366
-326,,06A
-32:&.333
-32& .. &09
-UtI.I'1
-321.171
5.81.2
lIHra
RPD
R.eac'tions:
(!>
01:'
ked/mol
(.)
10.491
11.318
-]2:s,.19,
-32:5.032
12 .. '928
Method
(.?)
(~)
U.:nz:
t..619
Reaction
Electron-impact
RPD
H.M9
-0.059
2'5.4"
:U .. 514
41.709
AP
36.308
-ll.lle
-23.234-15.1.3';
-1 .. 029
1.080
4Cl .. 852
58.001
66 .. 151
74 .. 310
82.411
-32oft.l'l
-32:5.285-325.538
150..07)
153 e 2:49
156 .. 425
1'5'9.16.01
132~'989
-215 .. 1J72
-20a.007
-200.035
F5S-
HYDROGEN fLUORIDE CYCLIC HEXAH.ER (H6 T6)
HYDROGEN
( IDE A L
FLUORIDE
GAS)
CYCLIC
HEX'HER
( H6F6 )
F6 H6
GFW-120,037818
(IDEAL GAS)
GF'W :: 120.037918
Point Group C
ft.Hf'O =
Sh8.15:::
6Hf'298.15 ::: -~J2.0
6
[111.5 :t 6] gibbs/mol
_l>
2 8. J-
F 6 H6
2 kc:a.lImol
t
'2 kcal/rnol
Ground State Quantum Weight::. 1
-----------------------
~---..-
T, K
0
100
,..
ZOO
cpo
0 ... 000
25~ 742
3"' .. 00S
40 .. 166
!>'
...,----(G"-II"_)1f
'96~667
INFINIl'E
l't2~ 116
114 .. 9)9
lll~451
lU .. 4~'H
000
76 .. 124
Q~
lll~"52
300
.00
'00
40 .. 265
44 .. 126
47 .. 813
111 .. 700
Il!.93'\>
134.266
600
700
800
900
1000
50.08"
51 .. 909
53 .. 415
54.865
56- .. lla
143 .. 1'93
158 .. 0'111
lillJeHl
nO .. 317
127 .. 782
HOO
1200
1300
1400
51.228
58 .. 225
115 .. 119
180.742
185 .. 438
138 .. 5'52
141,,861
145.0H
1"8 .. 080
151 .. 004
..,"
SCioll,,"
151~05S
tll.O"
116 .. 318
120 .. 070
123 .. 946
1'31 .. 510
135 ... 102
Jf"-w..
-8 .. 459
-6.66S
-3 .. 65-\
0 .. 000
0 .. 074
"' .. 336
8 .. 974
"""'....
11111"
Vibl"at:ional frequencies and Degene:racies

-1
AG"
-428.100
INFINITE
-430 .. S42
-418.132
-~6 .. +63
-394 .. 026
915 .. 12S
-4-31 .. 5&3
-432 .. 040
-4-32 .. 041
-432 .. 172
-432 .. 045
-J93 .. 791
-]81 .. 009
-368 .. :130
286.081'3
-3155 .. 49"
-nO .. 116
-430 .. ~
-429 .. 285
-3It2 .. 821
-330.2.2"
-311 .. 69'9
-305 .. 258
52 .. !!:21t
58 .. ,.16
64 .. 502
-428 .. 456
-427 .. 563
-426 .. 619
-425 .. 635
-424 .. 619
-292 .. 111911i>
-280 .. 610
-268.011>01
-256 .. 267
-244 .. 206
35 .. 580
-423 .. 576
-42.2 .. 511
-421 .. 4)6
-420 .. 345
-41'9 .. 252
-232 .. 211
-2200252
-205 .. 420
-196 .. 612
-184 .. 868
31 .. 718
28 .. 319
25 .. 305
22~ 615
20 .. 201
oiItO.!I83
4S .. 122
",,0 .. 005
2300
2400
2500
63 .. 426
63 .. 138
6" .. 017
64 .. 261
64 .. "94
2U .. 900
li7 .. S58
220 .. 698
223e4tZ8
226 .. 056
166 .. 420
168 ~691
110&891
113 .. 021
175,,092
101 .. 909
108 .. 168
lH .. 5S6
120.910
127 .. 40'i
-418 ... 1"*9

-,1,,11 .. 046
-0\15 .. 9"*"*
_U""S.O
-413 .. 732
-113.11"*
-161 .. 535
-149 .. 9,,*1
-138040.3
-126.. 906
2600
2700
2800
2900
3000
64 .. 6'il9
64.884
65.053
65 .. 207
65.348
228 e 589
231 .. 035
233 .. 391
235 .. b83
237 .. 896
111 .. 102
179~05 ..
180 .. 953
133 .. 868
140 .. 348
146 .. 845
153 .. 358
15'9 .. 886
-'U2 .. M3
-411 ... 551
-410 .. 469
-409 .. 389
-408 .. 318
-U5.+'''*
-1040044
-920618
-81 .. ]46
-10 .. 054
9 .. 105
8 .. ,,*22
3100
3200
3300
3400
3500
65 .. 477
65 .. 5"il5
65 .. 104
65 ~ 804
65 .. 897
240 .. 041
242 .. 122
2,," .. 1"2
246.1..05
Z,,*8 .. 0l4
186 .. 355
188 .. 065
189 .. 73"
.91 .. '363
192 .. 955
166 .. 427
112.'981
179.. 546
-407 .. 252
-406 .. 200
-.ft05 .. 152
-404 .. 118
-403 .. 092
-58 .. 191
47 .. 512
-36.378
-25 .. 220
-1" .. 092
4.1"*5
3 .. 2+'9
2 .. 409
1 .. 621
0 .. 880
,3600
65a9S2
66 .. 062
66 .. 135
66 .. 2G"
66 .. 261
2"'ge871
251 .. 680
253 .. 443
25'5 .. 162
256. 83 If
.94~~10
200~<\IOO
225.. 1'5)
-402 .. 015
-"'01 .. 010
-400 .. 076
-399 .. 093
-398 .. 125
-2 .. 991
8 .. 080
19.125
)0 .. 145
"'1 .. 136-
0 .. 182
198 .. 975
199.300
2.05 .. 903
212 .. 513
219.130
258.476
26(1 .. 015
261 e637
263 .. 165
264 e660
201 .. 197
203 .. 165
204 .. 507
205 .. 823
207 .. 114
232.]8]
239c OUi
24506S9
252 .. 305
258c'956
-391 .. 165
-396 .. 218
-395 .. 283
-394 .. 361
-393 .. <\155
52 .. 101
4300
HCO
4500
66 .. 321
66 .. )82
66 .. 4)+
66 .. 481
66 .. 528
66 .. 571
66 .. 611
66 .. 649
66 .. 685
66.7PJ
266 .. 122
261 .. 555
268 .. 957
27Q .. 332
271.680
2C8 .. 38l
209 .. 625
210 .. 8"*6
212 .. 046
.2 13.226
26'5..611
212c 210
118. 'iJ 33
285... &00
292.210
-392 .. 557
13
4600
,,*700
4800
4900
5000
CD
5100
66 .. 150
5200
'300
5.00
5500
66 .. 780
66 .. 809
66.836
66 .. 861
213 .. 001
214.298
21'5 .. 570
216, .. 819
278 .. 046
214 .. 385
215 .. 524
216 .. 645
217 .. 148
218 .. 8.33
298 .. 943
305.620
HZ .. Z99
3l8&982
325 .. 666
5600
5700
5800
5900
66.816
66 .. 909
66 ... 930
66 ... 951
66 .. '911
279 .. 250
280 .. 4-35
219 .. 902
220 .."3
221 .. 9&9
22:5..009
224 .. tH4
332.354
339&0"'4
345 .. 135
352: .. 430
359 .. 126
21(10
3100
'0"
1900
~
"II
::r
'<
!'I
0
::r
at
::u
:""
..
C
III
11
<
......fl.
-Z
4000
4100
"200
60CO
2iBl .. 598
2f12.7It3
283 .. 868
182~8al
184 .. 601
196~031
191~5U
186 .. ill
192 .. 106
UlI~022
16 .. 047
14 .. 2,,*8
12 .. 603
11 .. 094
~O
.. 4n
-1 .. 100
-1 .. 689
-2 .. 248
-385 .. 041
160 .. 654
171 .. 407
182 .. l<lt>a
192 .. 872
203 .. 582
-6 ..
-1 .. 204-7 .. 511
-7 .. 106
-8 .. 089
-384 .. 263
-383 .. 495
-382 .. 115
-381 .. 983
-381 ..245
21.<\1 .. 2:71
224 .. '57
235 .. 627
246 .. 284
256 .. 922
-8 .. 362
-8 .. 625
-8 .. 819
-9 .. 123
-9 .. 358
-385.830
measured C be'tween -20 and 100C and between 100 and 700 tor::".
Each
p
for the reactions nOjf) .... (HF)n and reported second law values of t.H dnd uS,
2, 3, 4, .
A't n ;: 6 their second la.w values ctiffc~ed by 0.8 kcal/mol, which was taken as an estimate of error, while the calculated third
law . . . alues differed by 0.6
of H F (g).
6 6
]o;;C.3.1/1:101.
Using aHr 298 :: -1l1.20 kcalhl'.ol and auxiliary JANAF datu (~) gives the heat of formation
Thdt rings are more stable than open chains was confirmed by Del Bene dnd
the H atoms also lying on the circumscribed circle,
<,::)
theoretica.l molecular-orhi'tal studies on ~f polymers.
The length of ~ide (F-faxis) ... as taken from Atoji ana
Lipscomb'll (5) X-ray studies of solid J-jf (f-F :: 2.49 A) and agNes with the 2.52 A which Jdnzen and Bartell (6) de'termined for
p~lymers
8''''
by electron diffrac"tion.
The low r-bending frequency (53 em-I) WdS taken from 8olJtinet
Smith (.!.2,) have made spectral studies of the gas phase in the range from 350 to 4000 em-l.
~l.
The
(?).
Huang and Couzi (9) and

-
The Nationcl.l Bureau of Standards prepared this table (l!) by critical dna lysis of dil"ta existing in 1972.
USing molecular
constants dnd llHf o selected by N8S (';lJ, we recdlcula'te the table in terms of 1973 fun.damental constants cg), 1975 atomic
:..
G. BrieKleb and W. Strohmeier, Z. Elektrochem
2.
E. U. Franck and F. Meyer, Z. Elektroc!".ern.
3.
JANAf ThermochemiC.!Il Tables:
IJ.
J.
5.
M. Atoji and W. N. Lipscomb, Acta CrysL
;;!
I:D
m
In
HfCg), 6-30-77.
~,
Bartell, J. Chern.
2..
~,
H. Boutin. G. J. Safford, and V. BNijovic, J. Chern. Phys.
8.
J. S. Kittelberger and D.
Hornig, J. Chern.
P. V. Huang .!Ind M. Couzi, J. Chim.
.?!,
Phys.
lO~O
~,
(956);
iii:m
173 (954).
..:. Ja.nzen and L. S.
Smith, J. Chem. Phys .
Phys.
"V
"V
2296 (971).
f.
en
571 (1959).
E. Del Sene and J. A. Pople. J. Chern. Phys.
r.
CD
N
.2.. 668 (1953),
~,
7.
D.
:J::
CD
References
9,
iii:
o(")
.....
weights (.!:l). and current JANAf reference states for the elements,
10.
::D
The molecular structure of H6fS wa.s assurr.ed as planur 'With the F atoms forming the ver1:ices of a regular hexagon and with
Pople's
:J::
iii:
Heat Capacity and Enrropy
other vibrational frequencies were taken from Kit'telberger tlnd Hornig's (8) work on crystalline HF.
-5 .. 066
-5 .. 4-62
-5 .. 841
-6 .. 204
-6 .. 551
-388.262
-387 .. 441
-386 .. 630
investigd'tion eva.luated Kp at n
(.?.>
HF gaseous
106 .. 622
n 7 .. 465
128 .. 288
139 .. 095
149 .. 881
-390 .. &03
~3a9 .. 941
-389 .. 097
franck and Meyer
1 .. 234
13 .. 918
84 .. 881
95.755
-;i"11 .. 673
between 50 and 650 torr.
6 .. 130
5 .. 103
-2 .. 711
-3 .. 281
-3 .. 760
-4 .. 216
-4 .. 651
b3~054
---t
The enthalpy of 6 Hr<g) .... H6 f 6 (g} was taken as the tnean of third law values which weN! de'tel.""m.ined from the equilibriWl'l
data of 'two investiga.tions.
Bl'itlgleb and Strohmeier (.!.) mt:asured the vapor density of associ,Hed H.f between 20 and 600C and
161 .. f:44
164.012
2200
[lj.83l> x lO-U2]
Heat of Formation
10 .. 51'J4't
16.144
52.'146
89 .. 194
95.483
159~129
IA!SIC::
58 .. 192
51 .. 10S
197 .. 937
20l .. 665
205 .. 2:10
Z08 .. 556
211 .. 814
t56~5Z1
F-F:: [2 5] A
:z
'Ti
66 .. 713
61.222
61 .. 172
62.260
62 .. 6'95
63 .. 082
153 .. 816
Interatomic: Distance:
Product of Ule Morn.en"ts of Inertia:
90 .. 212
77 .. 1lt7
In~e48
1600
1100
1800
1900
2000
c...
[3060](6)
129 .. 4.a7
11)7 .. 032
59.903
60 .. 602
l'i4 .. 005
[53](6)
(962)(6)
[552](6)
208 .. 171
160 .. 951
-Hl .. 73S
% .. 6'51
[202](6 )
" " .. 156

2U .. 825
-"ll .. 2S]
13 .. 814
18 .. 976
24.. 241
29 .. 665
35 .. 215
looK.
-~28 .. 100
3611 (1569).
Phys.
~.
~.
J135 (i963).
3099 (1967).
:z
l309 (1969).
~.
IlJ29 (1958).
11.
S. Abramowitz e't al., U.S. Na'tl. Bu.r. Std., Rept. 10904. 239, July, 1972.
12.
CODATA Task Group on fundamen'tal Constants, CODATA Bulletin
13.
IUPAC Commission on Atomic Weights. Pure App1. Chern.
~,
g,
---t
December, 1973.
75 (l976).
July 31, 1912 (NBS),; June 30, 1977
F 6 H6
~
...to
CD
N
III)
III)
Co)
c:D
,.,
II.)
"'1:11
::r
';
(')
::r
SULFUR
iii
( [ DE AL
CD
HEXAFLUORIDE
GAS)
UNINEOArlVE
GFW=146.0501
--
::u
CD
:"'"
i
,p<
T,
-------~-----Cpo
1r
-(G"-W. .)fT
...
W-H"_
"HI"
( SF6- )
F6 S-
[625](Z)
594 (3)
[325](3)
Product of Motlen'ts of Inertia: IAlBIe':: [5.1981 x 10-113 J g3 em13
-320 .. 116
-l95 .. 191
216 .. 313
Heat of Formation
....
-295 .. 0]9
2 .. 681
50C
l1 .. 123
-321 .. 9'99
-322 .. 959
-286 .. :535
-277 .. 11'5
214 .. 9313
156 .. ,""
121 .. 213
EA(SF 6)'
z:
.Ct
-323 .. "98
-323 .. 989
-331 .. 452
91 .. 610
50 .. 81 ,
61 .. 512
58 .. 266
50 .. 012
..!'o'
...
1000
35-.. 401
3'5 .. 824
tID
CD
N
liOO
lZ00
1300
36 .. 144
36 .. 392
:Uh5U
36 .. 7It4t
36 .. 8H
'0.
,.00
1 seQ
1600
1100
1800
19(:0
,2000
360 .. 916
37 .. 063
37 .. 137
37 .. 19'9
31' ... 251
2100
22(',0
2300
21;00
250C
37 .. 29'9
37 .. 339
37 .. 374
31 .. 1;05
2600
2700
28.00
2900
300t
37 .. 457
31 .. 418
]7 .... 98
37 .. 515
31 .. 531
nco
37 .. 5"'5
37 .. 558
37 .. 431
92 .. '555
'H e 7l4
77 .. 766
8Q .. 25~
102 .. 313
1 DE;~ "50
110 .. 20]
82. .. 129
85 .. 139
81 .. 461
15 ... 667
1'9 .. 180
22 .. 7".2
-331 .. 503
-268 .. 1"~
-258 .. 8$4
-:l50 .. 190
-2.39 .. 952
-Z29 .. 1l6
11]..633
116 .. 18'9
89 .. 686
Z~3U
-218 .. 219
-201 .. 439
-196 .. 600
-185.167
-114.. 936
1t] .. 3'1
-337 .. 3860
-16ft. 10ft
-l!!o'; .. 1l2
22 .. 415
19 .. 104
-11;2."1
-131 .. 618
-120 .. 198
11 .. 295
15 .. 139
13 .. 200
119 .. 110
12Z~I;27
124 .. 961
121 .. 350
12i:~594
131 .. 715
13] .. 121;
135 .. 634
14'9~S3a
35GO
3600
3700
3800
]900
4000
37 .. 600
31 .. 608
37 .. 616
37 .. 623
37 .. 629
151 .. 652
158 .. 682
lS9 .. 685
160 .. 662
161 .. 615
41~0
31 .. 635
31 .. Ml
16) .. 1;51
",ZGC
162 .. H~
"'400
",5eo
37 .. fl51.
17 .. 656
164 .. 331
165 .. 202
166 .. 01;9
4beD
",100
4800
4900
5000
37.660
37 .. 664
31 .. 6.68
37 .. 612
37 .. 615
166.816
161 .. 686
168 .. 419
IM .. 256
llC .. 01'l
31 .. 6<\6
~O~966
99 .. 1;38
101 .. 147
lO2 .. 1U
lO<tt.,363
105 .. 879
41; .. 658
48 .. 360
52 .. 010
55 .. 1U
59 .. 510
-331.295
-331 .. 271
113 .. 915
lUi .. 118
37 .. 570
31 .. 581
37 .. 591
ute
37~2es
1<\5 .. 1;37
152 .. 033
153 .. 225
1!:4 .. 131
135 .. 503
156 .. 593
3200
330C
HOC
93 .. 850
<lJ5~ 795
978656
'H .. 815
lOl.Her
11l8874tS
110 .. 108
11181;22
112 .. 694
150 .. 802
U .. ta6
119.. 410
tl58316
126 .. 266
126~9'9Z
1.27~U6
128 .. 817
1298631
130 .... 28
1318209
111. .. 913
113 .. lt58
13"'.. 180
i31;8B88
135 .. 583
132.123
110 .. 763
1'13.. 609
136 .. 265
136 .. 936
1::17 .. 5'95
136 .. 242
136 .. 819
31 .. 692
378694
31 .. 696
31 .. 698
31 .. 100
IHGZ88
139 .. 505
114 .. '955
115 .. 610
116 .. 2'55
14D .. 121
14Q .. 728
Ul .. 324
176m888
1"1.912
25 .. 488
EA(SFe~
METHOD
INVESTIGATOR
31.719
:U .. 051
28.999
t.ifshitz et al. (5)

Compton and Cooper (~)
Chen et al. (7)
fehsenfeld (!J
Electron-Transfer
Collisional Ionization Cs/Sf 6
Rate Measurements
Electron-Transfer
Ham:::ond (9)
Companion -'lQ)
Solut:ion Electron-Transfer
MO Calculat:ions
< 1.1B
> o. 51~
>0.7
>0.43
<1.lI7
0.6
1.7
from the adopt:ed I'esults, we calculate the pr<im<!I'Y bond dissocil!ltion energy D3(Sf -f) to be 34.IJ kcal/mol which agrees with
2 .. 612
lZ"' .. .le65
The only direct measurement of EA :.. 1.49 eV by the magnetron technique (~) is suspect sinc~
current value,
-331 .. 186
q) and the
There have been numerous values proposed for
An Eft. :: 1.2 cV is consistent with most of the available inforJ:Kltion and is adopted here as the best
41 .. 696
3 .. 6""
l08~
121 .. 986
the t'eview are tabulated below.

magnetron experiments.
-5'5 .. 87(1
-450 ... 051
1()4. .. 438
as the difference between lIH!gCSt'S,g) :.. -288.36.10.2 kcal/mol
mass spectral studies (~) have shown that SFS - rather tha.n SfS - is the predominant ion formed under conditions used in the:
H .. t45
9 .. 849
8 .. 393
1 .. 058
5 .. 830
-34 .. 235
1(
Franklin and Harllilld (~.> have recently Nviewed seveval of the published values; other values of LA not included in
-109 .. 975
-9'9.150
-68 .. 331
-71 .. 510
-66 .. 689
120 .. 588
121 .. 595
1.2.2 .. 516
1238532
81 .. 931
85 .. 677
"~ 426
93~ 111
We calculate the heat of formation at 0
F-S-F" 90<;1
selected value of the electron &ffinity (tA) equal 1:0 1.2~0.3 eV (27.67 kcal/mol),
-337 .. 246
-'337 .. 223
-3:)1 .. 206
-337 .. 189
-337.115
-337 .. 113
11l .. 4iS
172 .. 213
112 .. 911
5900
6000
10.. 7C'5
H .. ",41;
91&.. 929
H .. U8
5&(10
63 .. 218
66 .. 969
100 .. 683
31 .. 681.
37 .. 684
37 .. 617
37 ... 689
5700
5800
-337 .. ]53
-331.326
119~555
116.216
Hi .. ",o0
118 .. "''93
'SLOel
ssa,
29 .. 1'169
33 .. &18
-337.165
-137 ... 159
-.137 .. 158
-331 .. 158
-331 .. 167
5100
531)0
5400
-331 .. 487
-337 .. 502
-331 .. "81
-337 .. 465
-337."2
-331 .. 415
137 .. 453
139~ 189
1 .. 0 .. 849
142 .. .lt41
1413 .. 968
l4Io6 .. 8'Sl
.148 .. 214
8 .. &13
12 .. 222
a = 24
Bond Al1g1e:
-320 .. 133
34> .. 026
S-F:: [1 72 J A
Bond Distance:
(500H3}
O~OOO
32 .. 867
-1
0 .. 0'11"
n .. 828
-1
(925](3)
12 .. 359
13 .. 359
1S .. 379
sec
the value of 24.2 kca1/mol obtained from th:-eshold energies for

the Cs/SF6 system.
oRf o at 298.H K is -320.7 kce.l/mol, and the
- and Sf 5 - measured in collisional ionization st:udies C) on

ion affinity (IA) is found 'to be JA = 1.;1.3 kCdl/mo1.
-Z3 .. It Ilt
-12 .. 591
1 .. 765
0 .. 91.8
0 .. 125
estimate.
-]37 .. 20'"
-331 .. 22:7
-337 .. 255
-1 .. 115
9 .. 043
1'9 .. 863
30 .. 685
"'1.502
-331 .. 285
-337 .. 320
-337 .. 358
-337 .. 402
-3]7 .. 452
52 .. 326
63 .. l50
73.914
".798
95 .. 626
106.453
11 1 ... 283
128 .. 113
138 .. 9<\4
1""9 .. 711
-5 .. 674
-6 .. 103
153 .. 338
-331 .. 503
-331 .. 561
0337.621
-337 .. 488
-337 .. 161
I.57G 104
166 .. 810
161; .. 631
1.68 .. "004
I.lZ .. 11l
-337 .. EI36
-331 .. 913
-338 .. 000
-338.087
-338 .. 184'
160 .. 611
171 .. 450
U2 .. 284
193 .. 130
20] .. 967
-1 .. 611
-7 .. 972
-1 .. )00
175 .. 939
183 .. 475
187 ...Hl
l'ill~ 012
-338 .. 219
-]36 .. 384
-338 .. 492
-338 .. 604
-338 .. 121
211; .. 816
225 .. 660
236 .. 507
247 .. 359
258 .. 211
19 .... 181
l'9I .. 551
202 .. 320
206 .. 090
209.. 860
-338 ... 84'"

-3]8.910
-339 .. 100
-139 .. 235
-339 .. 317
269 .. 066
279 .. 921
290 .. 781
1'i1S
115~
123~
711
2'31
I){)~ 15-\
134.516
U8~280
142 .. 00
U5..S08
l4;9~ ~n3
179.. 707
June 30, 1977
-0 .. 61.8
-1 .. 315
-1 .. 912
-2 .. 59l
-3 .. 171
-) .. 730
-4 .. 25.
-4 .. 1'52
-5 .. 225
-' .. 511
-6 .. 901
-1 .. 2701)
-S .. 6H
-1 .. 915
...
-9 .. 205
......""
-1 .. 152
-10 .. 01.1
-10 .. 260
301 .. 641
-10 .. 501
-10 .. 733
-IO .. 9!H
-11 .. 173
)12 .. 506
-U .. lS3
This
:: IS:; Ie :.. 3.7323 x lo-:r6 g cn/.

A
MO calculation!; c}:.l) in the INDO approximation indicate that the unp<J.iNC electron occupies a totally SYlll.l:t'trl.C antibonding
Th principal moments of inertia are:
orbH:al (AlgJ.
Thus, we p:red~ct that: the bond~ng ... n Sf;-
lS
somewhat weliker than tha'!:
1n
the rleut"'al mol~cule
Additional
support for this is provi.ded by the fact that the meiL'1 S-F bond energy (products S(g)+Y-(g)+Sf(g}) in Sf 6 is 8.S kcal/rnol Jess
than that: in SF (~).
Due to the weaker bonding in St'6-' all vibrational frequencies are expected to show a ~owering relativl:!
6
to those for SF (.!). Very recently, Barefield and Guillory (!i) have a.ssigned an absorption band at 591.; cm-- obs.vved in 'the
6
rn.atrix-isola:ted infrared spectra of NO, Na, and K photoioni2.ed in the presence of
as the vI.; fundamental of SF'S This
Npresents a lowering of 21.3 cm- l from the gas-pha.se frequency for Sf(, (}..). The
infr<ared active mode (\13) forexpected to lie near 925 clII- l
Sf .
e
was not observed but was believed to be hidden bcneanl the F.Latrix-isolat:ed
We estimate the eight unobserved fundamentals from 'the gas-phase values for Sfe
\1
3 band (937 cm-.l.) of
(~).
1'10 calculations (!.~) indicate "that the ground state electronic configuration is 2A1 &. There is, howtWE:!I', :ittle
.
info'I'mation available on the excited states fot' SF - or for isoelectronic molecules such I!!S
and a-rF6,
IndJ.rect experl-men6
tal evidence for the existence of an excited state at 0.5 eV (lI033 em-I) has been repo'T'ted by
et al. (l!) from mass
spect.ra.l studies of charge-transfer rEactions.
A;; snown by fehsenfeld (15), stable excited sta.tes are expected to exist only if
DO(SFS-f) > EA(SF }.

Our adopted results give a differenct! in Do{Sf5-n~nd F.A{SF ' of only 0.053 eV, sugges'ting that perhaps
e
e
the Sf6' ion observed by Lifshitz e't al. (~) was vibrdtionally I'dther than elec'tronically excit:ed. We pT'efer not to include
this level, but if it does exist, our entropies should be increased by 0.4] and 1.0 gibbs/mol at 2000 1< and lI500 K,
respec'tively.
References
1.
JANAF -Thermochemical Tables:
SFe{g), 6-30-76.
2. J. L. Franklin and P. W. ~rland, Ann. Rev. Phys. Chern. 25, ItS:" (I97").
3. J. Kay and r. M.. Page, Trans. Faraday Soc. 60. 1042 (l96IiT.
". J. T. Herron, H. H, Rosenstock, and W. R. SFiI'elds. Nature) 206, 611 (1965).
S.
C. Lifshitz, S. M. Hughes, and 1'. O. Tiernan, Chern. Phys. Le'tt:er-s, 7, 469 (1970).
6. R. N. Compt:on and C. D. Cooper, J. Chern, Phys. 59. 4140 (1916).
7. E. Chen. R. D. George, and W. E. Wentworth, J. 'C'i1em, Phys. 49, 1973 (1958),
8. r. C. 1"ehsenfeld. J. Chern. Phys. 54, 438 (1971).
9.
P. R. Hammond. J. Chem. Phys. 55,3468 (1'971).
10. A. L. Companion, Theoret. Chem:-Acta (Serlo) 25. 268 (1972).
11. J. R. Hort:on. 1(. f. Preston, and J. C. Tait. J. Chem. Phys. 62, 2029 (1975).
12. L. S. Bartell and R. M. Gavin, J. Chem. Phys. 48, 21<60 (IS6Br.
13. J. E. Barefield, and W. A. Guillory, J. Phys. ~e:n. 81, 634 (1977).
Iii.
C. Lifshitz., T. O. Tiernan, and B. M. Hughes. J. Chem. Phys. 59, 3182 (l973).
15.
F. C. fehsenfeld, J. Chem. Phys. g. 2000 (1970).
-
(')
:J:
l;;
The: six fluorine atoms are assumed to for7.! a regular octahedron around the central sulfur atom, in accordance with
obse'I'vations <) (ll) on the SR spec'trum of Sf -.
The value of the bond leng'th is 'tdken from theD:retic~l caJ.culations <!!).
6
value (1.72 A) is intermediate between the bond lengths for SFS (!.) and XeF p ( 2 ) and therefore appear; to be d I'easonable
11l .. Cil52
S-
12 .. 3d58
700
29S 15
:: -320,7 .t 7.0 kcal/mol
[100](1)
12 .. 506
12 .. 358
5 .. 668
t.Hf
0.5] gibbs/mol
-1
LocK,
23 .. 891
80 .. 062
86 .. 715
.t
_316.0 !: 1.0 kcal/mol
::t
VibI'ational frequencies and Th!generacies
/lGI"
23 .. 999
28 .. 392
30.
lIBfa
Ground State Quantum Weight '" 2
.00
On
S298.15 :: (72.4
-314 .. 035
-4 .. 180
leo
zoo
[ 0 N
Point Gro'.Jp
GfW :: 146.0501
(IDEAL GAS)
SULfUR HEXAfWORIDE UNINEGATIVE ION (SF 6 -)
F6 S -
~
l>
HYDROGEN FWORIDE CYC1.IC HEPTAHR (H F 7)

7
HYDROGEN
GAS)
( IDE A L
.....
T. I<
2
3
.oo
.OO
..
lGOO
1100
1200
1300
uoa
1$00
1600
1100
1800
1900
lOOO
noD
2200
2300
2'\".
XI
It
::'"
....
III
<
li!-
...
:'"
S"
0 .. 000
30 .. 601
40 .. 3U
4f .. ~12
000
83 .. 111
107 .. Sll
125 .. 077
INFINITe
162~1'1
-1 .. 901
129 .. 105
125 .. 017
47 .. 628
125 ... 311
52 .. 836
139 .. 8)3
152 .. 030\
56 .. "..41
59 .. 091
61. .. 221
63 .. 049
670
66 .. 124
'4. .
(1 ..
162 .. 56'
111 .. 843
180.. 130;
181 .. 661
19<\ .. S5l
-(G'-II"_I(f
0 .. 088
5 .. 127
10 .. 602
-502 .. 526
-'02 .. 601
-502 .. 394
-<\56 .. 412
312 .. 491
240 .. 956
1 16.. OM;
(3060)0)
-425 ..
135.262
16 .. 384
22 .. 403
Z&.618
35 .. 006
4>1 .. 541
-501 .. 966
-50( .. :3'13
-315 .. 095
-500 .. 645
-499 .. 195
-498 .. 8-.'
-319 .. 944
-364 .. 926
-~9 .. 1IJ91
119 ...US
144.36J
IItl .. 166
151 .. 00lt
72 .. 088
72 .. 129
13 .. 299
13 .. 806
1'-\ .. 258
227 .. 085
175 .. 013
231~"15
74 .. 662
1'5 .. 024
-491 .. 78ts
243~U'3
-"6~476
-262 .. 382
-2"I .. GIH
-23] .. 1tI4
-219 .. 114
-205 .. M2
241 .. 056
250 .. 535
253 .. 880
Z!H.. 093
260~ 11!116
189 .. 928
192060<;
1'1S .. lc.i6
191.. 709
200&141
U9 .. i68
121 .. 453
134.912
14Z.SU
150.099
-485 .. 123
-483 .. HO
-111 .. 687
263~U!l
2H~S16
lil.')/"
:\100
3200
]300
3"'00
3500
11 .. 052
77 .. 190
11 .. 311
77 .4)411 .. 542
276 .. 6'1oS
27'il .. 093
213&'\13
215.\27
281~UO
211 .. )<9]
283 .. 180
286~O26
21geH2
221 .. 186
3600
3100
3800
3900
-4-000
77.642
2U.21l
29<1 .. 3'101
22~ ..
77 .. 820
71 .. 900
71 .. 914
2.4 .. 437
4100
18 .. 044
298 .. 337
lOO~
OOD
18 .. 1Q8
18 .. 169
""SOD
18 .. 21'9
4700
4800
78 .. 329
78 .. 316
78 .. -\20
78 .. 461
266~Q46
268 .. 82&
292~41.5
n6~"'H
218
302e051
303 .. 855
305 .. 613
301 e334
309.. 01.9
310 .. 670
221 .. ~J11
80a
226 .. 560
228 .. 275
229 .. 954
231 .. 598
231 .. 11Q
234 .. 789
236 .. 33'9
231 .. 859
-49'3~O6"
- ..90 .. \11
-41!1'f .. 1S6
-.\81 .. 117
-48Z .. 418
At n :: .J their second law values differed by 7.3 kcal/mol. which was taken as an estimate of error, while the calculated third
law values diffet'ed by G.t! kcal/rool. Using dHr 298 ::; _IHl.51..i kcallmol And au:xilial"y JAMAr data 'l) gives the heat of formation
of H : (g).
1 7
22 .. 471
19 .. 94)
17. 6',
The molecular structure of H7F7 was assumed as planar with the r atoms forming the vertices of a regular neptagon and the
4 .. 961.
other vibrational frequencies we'l;'e taken from Kittelbergel" and Hornig' s (~) work. On crystalline Hr.
Smith (f!.) have made spectral studl.es of the gas phase 1.0 the :range from 350 to ~OOO em-I
196 .. 018
203 .. no
211. '1056
219 .. 193
226... 942
-471 .. H8
-470 .. 454
-469 .. 16'
-467 .. 892
-\66 .. 629
-5 ..... 660
-41 .. 2)2
3 .. 85..,
2 .. 816
1 .. 8.3
0 .. 911
The National Bure.su of Standards prepared this table (11) by critical a.nalysis of data existing in 1972. Using molecular
constants and aHf o selected by NBS (l.!). we recalcula.t:e the table in terms of 1973 fundamental constants <g>. 1915 a'tomic
weights (ld), and current: JANAF reference 5t4tes for the elements.
.234 .. 701
242 .. 41Q
2504248
258.Q3"
-465 .. 376
138
-462 .. iJl 3
-U1 .. 6"
-460 .. 503
265.. aza
273 .. 629
281e436
2895250
291 .. 010
-~64 ..
-459 .. 317
-458 .. 146
-456 .. 989
-21 .. 135
-1'10 .. 483
-1. .. 1.66
o.. on
12 .. 11.7
25 .. 362
-0 .. 116
)8 .. 575
51 .. US
64 .. 905
18 .. 021
91 .. L20
104.. 8'95
-454 .. 12't-
239 .. 150
112 ... 126
2410 .. 81'5
320 .. 561
128 .. 401
1J6.. 245
3"4.Q93
-45) .. 61.0
-452 .. 513
-4'$1 .. 431
-450 .. 360
-449 .. 309
1\) .. 211
154e181
169 .. 120
182 .. 039
191t .. 932
-"8 . 268
207.109
-455 .. $41
252 .. 91"
254 .. 152
-+\3 .. 272
-442 .. 310
-441. .. 356
-4",o .. 413
-439 .. 0\86
351~
-,"5 .. 232
-0\"'", .. 245
8 .. 869
7 .. 4)3
l~O .. 661
233.4-98
z.t6 .. 112
25ge no
H l!!toma also lying on the dl'cl..Ul'l$cribed circle.
That: rings 4l'e .fJ)ore stable than open chains wa.s confirmed by Del Bene and
theoX'etical moleculal"-orbital studies on tIT polymers. The length of side <F-Faxis) was taken from Atoji and
o .
l.ipscomb's (~) X-ray studies of solid Hf O'-F '" 2."9 A) and agrees with the 2.52 A which Janzen and Bartell (.) determined fat"
Pople's
(Ii)
HF gaseous polymers by electron diffraction.
Th~ low F-bending frequency (53 em-I) was taken from Boutin et ai,
G. Broiegl'l!h and W. Strohmeier. Z. Elektrochem.
2.
E. U. Franck and r. Heyer, Z. Elektrochem.
3.
JAMAF Thermochemical Tables:
-4 .. 159
-4 .. 741
-5 .. 29'!i
- ' .. 822
-6 .. .325
Ii.
g,
g,
The
iii:
oo
::J:
;!
m
r
m
jI)
(I)
571 (1959).
6.
J. Janzen and L. S. Bartell, J. Chern. Phys.
7.
H. Boutin, G. J. Safford, and V. Brajovic, J. Chem. Phys.
-6 .. 800\
B.
-1' .. 26.1
-7 .. 70C
-1 .. 119
-8 .. 520
9.
J. S. Kittel.berger and D. f. Hornig. J. Chem. Phys. ~. 3099 (l9S"}).

P. 1/. Huong and H. Couzi. J. Chim. Phys. ,!, 1309 (]969).
Smith~
c::
Hf(g), 6-30-11.
J. E. Del ~ne a.nd J. A. Popl'l!, J. Chem. Phys. ll. 2196 (1971).

H. Atoji and W. N. Lipscomb. Acta Cryst. l. 173 Cl9SI.i).
J. them. Phys. 3,!. IOlloO (958);
~.
!:!!.
"a
"a
r
m
3611 (l969).
1.2..
31.35 (1963).
iii:
z
-I
1429 (1968).
10.
D.
11.
S. Abramowitz et 41., U. S. Nat!. Bur. Std . Rept. 109014, 239, July, 1972.
12.
CODATA Task Group on Fundamental Constants, CODATA Bulletin g, Deccm.Der. 1973.

IUPAC Commi.ssion on At:omic Weights, Pure Appl. Chem. ,::z.. 7S (1976),
13.
:D
CI:I
N
ssa (1953).
.!i.
-9 ... 628
""'CO"
1.
-1 .. 905
- ... 27~
(2.'.
Huang and Couzi <.~) a.nd
References
-1 .. 498
-2 .. 21.'
-2 .. 900
-J .. $+6
r.
::J:
iii:
Heat Capacity and. Entropy
6 .. U4.
3')1 .. 255
39~ .. 126
.06..9'99
4lI14 .. 815
422 .. 154
.3Z8~2H
25 .. 211
Franck and Heyer
-68..141
-4"1 .. 2""
~6 .. 231
lS .. nS
:15 .. 81'
U .. 191
2 .... 395
(1) m~asured
C between -20 and lOOQC and be'tween 100 and 700 tOrT. Each
p
investigation evaluated Kp at n ~ 2, 3, 4 . . for the reactions n(HF) ... (HT)n and reported second law values of AM and AS.
between 50 and 650 torr.
-41'3 .. 058
10",.. 18"
U7 .. UZ
no .. 2..U
255.371
256 .. 512
251' .. 755
51 .. 405
45 .. 461
~ .. 324.
-I
1.0 .. 297
945
359 .. 800
367 .. 65')
375.. 522
383 .. )81
3Z6~'~O
66 .. 51"1
'& .. 155
The enthalpy of 1 HF{g) ... H,F 1 (g) was taJeen as the Dlean of third law values which were determined from the equilibrium
data of two inves'tig.e'tions. Brill!gleh and Strohmeier (,!) measurec1 the vapor density of associated HF between 20 and 60C and
-1~2M491
246.. 419
2"'.761
24'9s080
250 .. 37'9
2'51 .. 656
322.181
lZ4 .. 17it
325 .. 543
Heat of Formation
-lQ8 .. 1!l4
-95 .. 226
-U .. 659
3n~813
18 .. 712
."
81 .. 615
16 .. 4190
-478 .. 368
-411 .. 028
-415 .. 100
-U4 .. 173
.315 .. 428
316 .. 953
318 .. 450
319 .. 920
3Z1 .. 363
18 .. 696-
lAIaIe:: [1.7977 x. 10- 111 ] &3 cm6
Product of the Moments of Inertia.:
151 .. 702
165.321
112 .. 913
180 .. 638
188 .. 320
78.538
71 .. 122
18 .. H8
J>
Z
J>
0 :: [7]
15 .. 565
U .. 6SJ
11 ...901'
78 .. 501
5'900
6000
-IU .. 630
c:..
Interatomic Distance: F-F ::; ['2 5J A
149 .. 459
123 .. 353
10.5 .. '00
-163 .. 106
M149 .. 980
-136 .. 211
'!HOO
5200
5300
5,o0
5500
5600
5100
5800
-Z'H .. 223
-216 .. 761
[502](7)
-4IU .. 061
HZ
5000
H2 .. 287
-335 .. 157
-120 .. 41..
-:!I05 .. n ..
(53)(8)
-479~
242 .. 251
243 .. 666
245 .. 054
18 .. 667
-410..').2'
83 .. 219
'io..46l
'iT .. TU
1015 .. 111
l12~ 52Z
Z14~120
n~S13
6)'
118 .. 263
181 .. 336
18 .... 300
181 .. 162
16~902
18 .. 606
18.. 637
-"1 .. 0n
-4'97 .. 81.0
-496 .. 102
- " " .. 534
-.\9 .... 320
2]5 .. 648
239 .. 625
em-I
[202)0)
125 .. 011
121 .. 014
130 .. UO
4.9 .. 226
55 .. 028
61 .. '940
68 .. 949
76 .. 046
211~S6Q
1,.),
["')(7)
164 .. 120
lU&lla
111&158
78 .. 226
-4..... 04
LooKp
)3", .. 1'6,2
202 .. 511
204.613
207eQ50
20'9 .. 221
....
....
....
Vibrati2-I!41 frequencies and Degeneracies
AGI'
-<\8"""6
222 .. 456
17.13~
AU,.
-"'71 .. 102
212 .. 366
76 .. 1.ti4
76.361
76 .. 558
16 .. 73e
- ' .. 9~
--
F 7 H7
-456.69'
1bO~9H
260e
1I'-1I'f'"
Gl"W '" 140.G14Iil21
AH.fQ :: -"98 ~O .t 9 kcal/mol

Mlf 29S
::: -502.5 t 9 ked/mol
15
-4.. J2I
0 .. 000
157&on
n~6.til
H7
IHFIN1H
lO"J... J~2
515 .. 4-'5
200~91b
15 .. 348
f7
-.98 .. 0,,"'
-500 .. " '
-502 .. 021
-502 .. 520
206 .. 8H
61.421
611 .. 591
69 .. 6Z8
70 .. 548
11 .. 364
( H7 F 7 )
GFW-1II0.044121
cpo
75 .. 905
.. zoe
HEPTAHER
CYCLIC
~~---~~~----~
2500
2100
2800
2900
3000
!"U
:::r
'<
!'
(')
:::r
fLUORIDE
(IJ)EAL Q/\S)
Point Group C
7
5 298 15 = [125.1 :t 7] gibb15/f1lO1
G.rou,nd State QU4ll'tum Weight '" 1
-9 .. 969
-1.0 .. 29&
211.1190
2".6'51
2"11 .. 19'
-10 .. 91'\1
-U .. 206
3\0...1.30
-H .. 4Be
3U .. I:3l
-11 .. 15'1
-10~611
Ju.ly 31, 1972 (NBS); Juu lO, 1977
F 7 H7
...
ro'>
III
...,
CII
I\,)
CD
DISULfUR DECAfLUORIDt (S2FlO)
:')
:r
DISULFUR
(IDEAL
III
!.
~
~
.....z
~
(SZFIO)
GFW=254.10403
GAS)
_______
T, K
,.0
,00
;0.
,00
400
,00
&00
700
.00
900
Cp'
F 10 S 2
DeC.FLUORIDE
~~mW--
S"
0 .. 000
Iba'S32
29.850
42.228
80.463
94.872
42.411
SO .. ~30
55.6ZS
SS.900
6tl .. on
0 .. 000
6~.q65
_____
-(;,,-II"_)rr
tttFINITE
123.814
98.312
Jf'-w...
-1.Q04
-5 .. 885
-J.582
C; ... 812
o.QOO
95.13)
108 .. 535
120 .. 400
94.872
96.644
lOQ .. ZH
0.01'
4.756
10 .. 083
UO.I!JlH
140.105
104.48"108 .. 925
15.. 820
21 .. 826
-......
-'92,,'UII
-493.4-00
-460 .. 708
901
-it".
-4~h601
-+95.350
-"U .
~,2:l
-)94 .. 737
HJ.781
11&.002
99 .. ':331
~'9'5.309
-377.957
\48 .. 163
IB .. ,H8
28 .. 012
-S20 .. 953
155.195
111.6S8
14.,32.3
-363 .. 6Ll
-3,".005
-324. '26
1000
61t .. 31t 1
162 .. 531
121 .. 814
40 .. 123
1100
1200
1300
1400
1500
64.861
6S.211
tt5.553
125.600
129.6L4
133.260
136.1-\5
HO.079
41 .. 184
-517.626
-305 .. 157
53 .. 0'91
60 .. 233
-516.4i6
oS.7el
05.943
168.6095
114.357
179.593
184.45'9
18'9.1.104
-,185 .. 892
-266~ 122
)600
1100
66.078
66.160
1':n.264
143.271
l";7 .. 272
1"6.3]1
1&0019130
ho .. 2:))
149 .. 267
lS7 .. "U,
U9.934
162.365
20,)0
bolO 351
2100
2lol0
000
2",,00
2S00
".385
lll.279
66.416
214 .. 168
217.321
220.149
222.811:3
2000
2100
66.502
zeao
66 .. 296
6t,.4C,3
66 ...61
66.46R
".51,
66.52:6
152.088
U.,.801
164.114
166.986
112.''51
-"'~:n",106
l79.235
181.079
179.606
186.261
192.916
199.512
206.,22:8
-..,95.165
-\94 .. 210
-4"13 .. 266
-492.314
186.327
3600
HOD
3800
3900
","000
66.564
2.47.125
248.9<119
250 .. 124
187.990
18"" .. 613
1'91.198
66.567
66. SibS
25Z.~53
254 .. 138
1'94 .. 261
4.1,00
4200
4300
4400
4500
b6sS69
bb.S70
b6.571
66.512
66.573
255.782
2S7.38b
258.953
260.483
261.979
A95.741
1 iii 7 .. 190
1'98 .. 608
199.997
201 .. 35S
,t,600
.. lOll
oC,800
oC,900
5000
60.573
66.573
66.573
66.574
66.574
Zf.;"3."'-\]
2M.Sllt
266 .. 276
267.649
268 .. 994
2Q2.692-
b6.574
(>6.575
661. 57!)
t116.5'76
66~ 576
5600
5100
5600
5900
bOOO
66.576
66.577
66.!!.?}
06.577
66. 'Hi
-23.163
-5.423
12.978
31 .. 147
...9.314
15'9.6-\4
166.. 291
231.173
239 .. 285
1.lil .. 333
243.320
245.250
5500
12.082
173.384
115.391
111.3\0
66 .. 549
66.553
66 .. 55>7
66 .. 560
66.563
~200
-ilb .. 095
-501.101
-500.036
-\99 .. 0!!12
-"'98 .. C86
l100
nOD
3100
HOD
3500
!HOO
-506.346
-505.l7't
-50~ .. 216
-503.1.66
-502",128
H6.. 3ltl
&6 .. , ....
SItO!)
113.11.5
152 .. 992
60.536
!BOQ
-13 .... 707
2:5.6 .. 7
2405:51
20 .. 1195
11.641
14.120
1.69.186
2900
1000
(lb. 560
380651
13.lU
-209 .. 127
-19Q",&73
-1.72.093
-15).. 166
171.311
2;0 .. "00
232.135
Z34.'191
66 .. 565
-Z"7 .. 64"
-228.647
2l5.~71
182.8741
184.623
212.815
219 .. 5-\1
226 10 198
~96.1Z7
-491 .08
-490.495
-U9 .. '88
-US.694
-97.537
9.68'9
-19m019
-60.56-f1
-"2.10\3
7 .. '09
5.515
-2 .. 141
-3.591
-4.16At
-5.1156
-6 .. 880
-1 .. 841-2
61.580
85.745
103 .. 886
121 .. 996
HO.015
-8.141
158 .. 133
116.162
-10.40'
PH, .. lMI
-11 .. 161
-9.600
-u
212 .. 197
219.4H
-482.717
331.4>2'9
-16.031
286 .. 111
292.169
-481.902
""'" 1 .. 105
-16.!U9
-ljl.9"
207 .. 717
306 .. DU
-479.534
355.2'52
313s050
390.840
.08.601
-17.860
270.312
l. 71.605
208.. 990
210 .. 1.82
272 .. 813
lll .. lSl
21.2 .. 5M
112.741
319 .. )98
326 .. 056
332. Tll
426 .. 3"
" .... 10+
461 ~8:32
-1"271
-U.. 6"
-111 .. 044
,,79.542
.. 91 .. 24,
-1
27~1l"
275.339
211.6)5
2:76.538
214.748
.HS .. S42
216 .. 919
217.. 919
2'19 .. 022
271.717
278 .. 815
280.013
26l .. 132
-,no.nl
-4111 .. 760
-I,ro .. 006
-\71 .. 258
-476 .. '22
)39 .. n l
- .. 15 .. 19S
)"6.,029
-<\75 .. 084
.... 1<\.381
-473 .. 686
15Z.6116
)59 .. ' "
)66.,002
-413.005
)Tol ' "
....12.n9
Dee. 31, 1977
H4 .. 926
'Hl.599
550 .. l60
567. <Jl 1
585.545
(150J(2)
FlO S :2
7.0 kCc1l/mol
sn
Torsion
6)14
(2j
728 0)
425 0)
825 (2)
621,1
(2)
138
en
509
(2)
(1)
544
Point Group: (DQcd]

Bond Dist8.nces: S-f:: 1.56
Angl~s:
860 (2)
(2)
o :: 6
:t 0.02
F*-S-Y* '" 90
S-S:: 2.21
0.03 A
F*-S-S '" 90 0
F**-S-S :: ISOo
(ill _
equatorial
** _ axilll)
112 g3 em
IAIalc = 8.7L.i56 x 10Reduced Moment of Inertia: Ired:: 1.5354 :It 10- 38 g cm]
Bal;"l"i~r to Internal Rotation:
V:: [8.0] kcal/mo1
Hellt of rormation
The kinetics of the decomposition of gaseous S2FIG have been studied by Trost dind McIntosh (~) from 434-455 K. Benson and
Bott (,!'> have reevaluated these kinetiC data and have reported two values for the equilibrium constant of the dissociation
process S2fIO(g) ': ; STII(g) t SFS(g). Both valul!!s refer to a tempe!!'.'!lturc of 1144 K. We analyze these two Kp values by the third
law method, and we obtain the result bHr 299 = 19.26:tl.lf kcal/mo1. The adopted value of lIHf298(S2flO,g) :: -L!93.4!.7.0 kC.'!IlImol
is obtained by COmbining the value of AHl"Q with JANAf hellts of formation (~) for SFt/. and 5F 6 .
The heat of atomization (~HaO) and bond dissociation energy Dg{FSS-SFS) are calculated to be 802.8.tl1.0 Kcal/mol and 5S.4
lli.D kcal/mol, respectively.
-1'.l.2.12
-n.839
29~.426
684 Cl)
covalent S-S linkage established from thermochemical data (2.) for the Sa ring.
Z"'8-.0"'8265.963
283 .. 85'1
101.1)4
319.588
2 c..... 000
205.282
206.5"1.
690 0)
1.991
212.151
230.108
266.13'9
The latter value agrees with an upper lintit value of 62.6 kcal/mol for the bond energy of ,)
o..At39
-1 .. 005
~7.811
232.8'4
219 .. 511
246,.1&8
252 .. 825
259 .. 482
7.0 kcal/mol
-1
~
3.684
-486.935
-486.011
-485.216
-484.173
-483.541
1.92.7n
~
410 (2)
70..'924
-513.020
221.'181
938 (1)
0.'15
-5ll.0Bl.
-510.747
-509 .. 633
-508.522
-507.431
247 (1)
Bond
-1
913 (1)
(6lf2J(l)
60.6Z1
52.067
44 .. 13'
7'.988
86.60D
93.220
99.11146
106 .. 478
119 .. 155
126 .. 3'98
13]"044
139 .. 692
-1
UWINITE
1040.251
50] .. 432
326.117
-495.415
62 .. 5M
201.050b
20"'.b19
208 .. 0,U
2.0] gibbs/mol
U.K.
32:1.887
231.969
1.79 .. BU
-tt26.Z26
63.605
66.,1100
73 .. 381
lIHf298 15 '::; _493.4
1;
-!H9 .. 815
-Sl&. 763
"'"
5298.1S ~ [94.9
--=1
6GI"
--U7.15t
-47'5.986
-515.319
-514.168
t.Hfj} '::; -QS7. S
Ground State Quantum Weight ::- [1]
-"7.751
-490.435
-493.'\-12
-494.179
GFW ::- 2;'4.10403
(IDEAL GAS)
lIHa(j ::; 802.8 ! 11.0 kcd/mol
-12.572
-u."",n
-14.917
"15.521
-17.4)2
ItO,
-1"758
-ZOa096
-20..421
-20.13.
-,11.. 0)6
-21.J,2I

The results of electron diffraction exper'iments (~.> show that the S2flO molecule consists of two SFS octahedral groups
sharing a common S-S bond. The adopted bond lengths and angles are taken from this study (~). The r'elative orientation of the
two SF groups has not been experimentally established (~-.U, but the staggered configuration of Dl<d symmetry has been predicted
5
to be more stable (~) than the eclipsed form CD lfh symmetry). We assume that the point group is Dljd' The principal moments of
inerti3 are: IA = 5.1416 x 10- 38 and IS:: Ie'::; 1.1933 :It 10- 37 g cm 2 .
The vibrationa.l spectra of 8 f
have been studied in detail in three independent investigations (~-7.). The t"Elported
2 10
fundamenta.l f:-equencies show ~asonable agreement but the assignments of the observed fundamentals made by Wilmshurst and
Bernstein (~.> differ somewhat from those made by Dodd et al. (~). The adopted frequencies and assignmen'ts except for the
torsion (\IS' and Sf reeking frequency (\112) are taken from Dodd et ~l. (6). We estimate 'the unobserved v 12 fundament.'ll at
5
150 cm- 1 . Othel;" es'tima'ted values 'that have been t'eported include 2QO cm- T {~} and 37 cm- 1 (~). The inactive torsional
frequency is treated a.s a hindered intern~l rotation. We use an estimated potential barrier of B.O kcal/lllOl (~) to calcul"te
heat capacity contributions for' hindered rotation from the table of Pitzer and Brewer (2.). Contributions below 201 K could not
be obtained by this procedure since the values of the ratio V/RT were outside the range of the table.
Cpo values between 150200 K are estilna..ted by graphical interpolation of the hindered rotor epg data above 210 1< and the corresponding data for a
harmonic oscillator (v '::; 89 em-I, E.) below 150}(. This treatment assumes that the internal rotation approaches harmonic
S
oscillation as V/RT
1. The uncertainty (:!:2 gibbs/moll in the value of S29B includes the possihility that the potential
barrier is as low as 4.0 kcal/mol (~) and contains a contribution from the uncertainty due to the two estimated vibrational
>"
frequencies.
P:N:viously published 'thermodynamic functions (l.Q..
!l)
for S'2FlQ at'e based on th~ assumption th.at free internal rotation
exists in the molecule and on different estimates () for' the Sf 5 rocking fundamentals.
Benson and Sott (.?) hllve shown that
these earlier esti.mated frequencies (!.) give v.slues for SO{S2F10,g) which are too high by several units.
Our 'treatment of
internal rotation is consistent with the interpretation of electron diffraction data (~) which indicates that 'the rotation is
not: completely restricted. It should also be noted that the Cpo data reported by Pass (~J) are erroneous above liOO K.
References
1. W. R. Trost and R. L. McIntosh, Can. J. CheRI. 29, 50S (1951).
2. S. W. Benson and J. Bott, Int. J. Chem. Kinet.""T, IiSl (1969).
~: ~~~: ~~:;c~t~~1 H~a~~:~, ~:I4!!!r~n~h!~~ (.~;~. 6;t~-;:!o Sfi~ij) ~-30-64.
S.
6.
7.
a.
9.
10.
11.
J .
R.
R.
r.
K.
P.
WilmBhurst and H. J. Bernstein, Can. J. Che.m:-aS. 191 (l957).

E. Dodd. L. A. Woodward, and H. L. Roberta, Trans:-raraday Soc. 53, 15115 (19S?).
R. Smardze!:wski. R. E. Noftle, and W. B. Fox, J. HoI. Spectroac. IT, 1149 (1976).
Crasnier, J. F. Labarre~ and C. Leibovici, J. Fluorine Cham. 3, m (1973).
S. Pitzer and L. Brewer. "thermodynamiCS," 2nd ed., McGraw-Hill Book Company, New York, 1961.
A. G. O"Hare, Argonne National l.aboratory. Report ANL-731S, Contract W_31_109_Eng_38, July. 1968.
.1(.
G. Pass, J. Appl. Cham. (London),
!i,
77 (19691.
F 10 S 2
::I:
~
m
~
IRON (F.)
R0 H
(REFERENCE
STATE)
_______
T, K
0
...
100
'00
00.
....
::II
:""
i
<
f!...
:'
U .2J2
U .. 4"
1.].. 609
14.. nl.
1 !i .. 'J4
......
2 .. 05.
9 .. 541
10 .. 120
4 .. 6eo
10.1'11.
7,1.60\
1 .. 3'0
9 .. 20)
6 .. " '
1 .. " '
T.. 660
... ,no
',,130
' .. 130
' .. ')0
1 .. 730
' .. 9)0
9 .. 910
&51:1&8
2.1,00
2200
2)00
2400
u .. ooo
11 .. ZZ)
U .. 85l'
12 .. )85
12......
1.. 120
U.356
n .. ou
11' .. 4"'9
II .. ZI'
.1.8 .. 515
18 .. 114>0
19 .. 213
29.1'13
19.. 616
56.5'4
20 .. 467
6 .. 492
6 ... 70
6 .. 64"
SA.ln
5'1.. 068
51.n9
21 .. S68
22 .. 609
21.. "6
'600
6 ... no
6 .. III
' .. 191
6 .. 9'"
l ..
sr .. "1
Z.... !!iM
25....26
o\,eG
SO
Sloo
'200
SIOO
'400
5500
,,".0
"00
5100
'''010
6000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O.. i~!
0 .. 000
H .. J'2'
0 .. 000
10.. OWl
U .. II'H
1"
&.. 41S
4100
OI!l2~
10 .. 909
Or OOO
0 .. 000
0 .. 000
0 .. 0.00
0.000
5 .. 115
0.000
lleDOO
7.. 647
7.149
7 n
1 ... 959
8.066
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
20.'U
15..253
no.
4500
0 .. 000
0 ... 0010
0 .. 000
0 .. 000
0 .. 000
15.121
16 ..
16.&22
lUO
.....
"'''0
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
z.. an
0 .. 000
, .. 00
3500
l .. tU
7 .. :1:56
7 .. J51
7."'1
7 .. "7
0 .. 000
0 .. 000
0 .. 000
u.n.
19,,4101
1300
4'00
0 .. 000
U.'25
'000
<\]00
0 .. 000
0 .. 000
1'4 .. 241
....
........
0.000
0 .. 000
0 .. 000
[" .. ,!it
,21 .. IIU
2' .. 26)
lI.... 1
29.. 0.9
2'9 .. 0\22
on
o.. on
0 ...39
1 .. U1
2'.. 19'
20\.. %2
51 .. 633
57 .. 1U6
'7 .. 997
'1..,1'4
58 .. 150
58.. 'Z"
51.. 696
51.. 86"
59 .. 0H
59 .. 201
59.. )6.1
5 ... '31
59.. 119..
Z'~276
27 .. 081
21 .. 862
26 .. 01.1
lJ .. UI
ZI .. 2i'
Z9 .. n.
3O .. U'
60.. O.! 7
14 .. 6Q2
60.. 177
60..516
60 .. 494
8 .. "25
6G .. Ut
]5 .. 092
35 .. 561
H .. en
B.. 7.2
8 .. 1'0
' .. 911
' .. lU
9 .. 228
60 .. 107
60 .. 963
]6 .. 4013
'6 .. 901
)J .. J21
6letU
n .. n6
61. ... Z7
H .. I.34
11 .. 521
0 .. 000
.....
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 0.00
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 0010
o~ooo
0 .. 0001
0 .. 000
0 .. 000
0 .. 000
0 ... 000
OeOCO
O~OOO
0 .. 000
0 .. 000
0 .. 000
lll .. M4
lM .. f.24
US .. 6l6
1]6.,'20
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0*000
0 .. 000
O~OOO
1)7.431
0 .. 000
0 .. 000
R
::z::
m
E
n
,..
r-
alB
r-
m
In
d.bdb
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
.0 .. 400
0 .. 000
0 .. 000
:a
0,,000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
:i!m
0 .. 000
1-11 .. 490
119 .. 1"
119 .. 15.)
llo .. 5oU
121 .. Z50
2:1'
."
0 .. 000
0 .. 000
0 .. 000
0 .. 000
129.616
nO .. 43'
U1 ..
UZ .. U'
132 .. 975
Co.
0 .. 000
0 .. 000
0 .. 000
0 .. 000
,..z:
,..
0 .. 000
0 .. 000
0 .. 000
0 .. 000
1.2 ..... 90)
See crystal, liquid, and IIIICnatomic:: Ea.a tables tel" details.
0 .. 000
0 .. 000
0.. bOO
lZ3 ...U
1240 .. 151
lDOD&tOllde
0 .. 000
0 ... 000
0 .. 000
0 ... 000
lU.,Ul
0 1 212
d .. 6d6
0 .. 000
Liquid
Idl S
!;iHi
0 .. 000
:U ..
12' .. 662
lZ6 .. U2
lZJ .. ZU
121 .. 001
UI .. 104-
B... .l:7'
' .. 215
8 .. j,7
8 .. IJHO
0 .. 000
0 .. 000
0.. 000
0 .. 000
0 .. 000
0 .. 000
Cry.tal, alpha
Cry_tal t IUIJIa
Crystal, delta
0 .. 000
116 .. '07
1.11 .. 160
117 .. IZI
lJ.,,8I3
5".. 1!I56
b.. boo
0 .. 000
O.. DCD
5J.'
u,. "}
121 ... 962
:U .. 571
34 .. 095
u .. zn
21,,6:&1
22 .. nl
23 .. 81.
24 .. 918
21 .. 603
29... J:l ..
29 ...9'
30.. 649
31 .. 2:7a
)Z" . . .
:n~029
LoB""
0 .. 000
0 .. 000
0 .. 000
0 .. 000
[l,,9ZZ
,n . !'
AGI"
0 .. 000
0.000
0 .. 000
0 .. 000
3 .. 717
t.
1l8~
1565 K
to
1809 X
to 3136.39 K
3136.39 to 6000 K
1809
0.000
1.000
1 .. 000
O.OGO
13.8&
H .. OOO
U .. OOO
111. .. 000
H.,OGe
U .. OOO
JIOO
1900
4000
-1. .. 077
-0.916
-(i .. nJ
0 .....
AlII"
21 .. 410
2&00
&1 .. 000
7.801
' .. 380
U.244
u. .. ooo
U"OOO
... 'H
n:2,.
2. . .
U .. OOO
7.....
11 .. 936
1.9 .. 561.
ZO.U6
25.. 499
2'.. 010
2 ....99
26 .. 961
Zl .. 4l1
noD
n
::r
.......
'"'UO
t..172
1 .. Z41
U .. QOO
11 .. 000
2.00
"::r!II
-<
' .. '67
...
:no
5 .. " '
0.-
1.900
,2'700
,IIF lin "
H"-W_
U .. UD
1.1 .. 0110
Ulg
.,G-II"_lIT
0.000
UOD
1600
nOD
so
to
l1S.
1665
....,...
__
1 ..."
..... 2.0
.... 529
lOOO
noD
~ad----
2 .. "2
5 .. 160
' .. 070
10 .. )00
U .. DIO
nOD
1400
GFW-S5.847
0 .. 000
1200
ell'
FE
FE
( FE)
an. u.n?
(ItEFEUIICE STATE)
....
...,
CD
CD
en
c
"U
"U
J;;
E
z:
0.000
0 .. 000
0 .. 000
-I
0 .. 0011
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
01 .. 000
0 .. 000
Much 31, 1963; March 31, 1978
FE
!-'
...
CD
GIl
I
N
s-
CD
CD
f
j
:D
(CRYSTAL)
J
~...
...
z
p
...
!
R 0"
.....
T, It
0
Z.O
}.O
400
...
0
,.0
1000
ALPHA-DELTA
FE
..
------~
-(G"'-tr. .)rr
Ttl
o--H"'_
......MIl'
lIcr
Los I\jI
0..000
1..
4 .. 290
6..52'
UFINITE
-1 .. 011
0 ... 000
U ... 2.1.0
-D.. 976
-0 .. 553
0 .. 000
0 .. .000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
67 ..... 099
"'
6 .. 567
1 .. 370
9.189
6 .. 530
6 .. 77Z
0.011.
0 .. 6)9
1.32:1
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o.. oao
7 ..... 0
.... 270
t .. OTO
10 .. lOa
13 .. 0l0
11 .. %]2
12: ... 0\56
1.1.. 609
14.. J41
1'5 .. 91+
7 .. 101
1 .. 18'"
1 .. 962
9 .. 541
10 .. 1.20
2 .. Q59
0 ... 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
6 ... 009
S298.15 ~ 6.529
GFW=55.gQ7
-------~
Cp'
COO
2 .. 892
5 .. 111.0
5 .. ftl
(F El
++'
7.05.
6..529
7 .. 247
2 .. 853
) .. Tn
4-.. 610
5 .. 815
.t
Grw ::: 55.8117
(CRYSTAL)
IRON, AL.PHA - DELTA (Fe)
lIHfO '" a kcalfmol

lIHf
.15 :: 0 kcal/mol
Z9S
0.03 cd/(mol 10
lIRh '" 0 ked/mol
1 K (Curie temp)
lOli2
dH~2
1< (0 - '()
;3
3K(Y-o)
AH~3 ::: 0.200 .t 0.020 kcallmol
S K (0 - 1)
dHm0 ::
1'm
:::1&:iS
::: Hl09
.t
0.200 kcal/mol
:; 99.3
Heat C""paei ty a.nd Entropy

The cur-remt literature was surveyed hy Hultgren (1). Smoothed low temperature heat capaci ty values are Obtained by
fitting the data (~ - Z) gra.phicallY and with orthogon;l polynomials over selected overlapping temperature intervals. using
S20 :; 0.0364 cal/(mol K). we integrate over the adopted smoothed hellt capacity values 1:0 obtain 5
= 6.529 cal/(rnol K). M
298
uncertainty of 0.015 calf{mol K) arises due to the choice of heat capacity values in "the region 20-55 K, In this region there .is
el), and those
consideral;lle disagreement between the reported heat capacity values of Lucken and Werth (~). Simon and swain
1",01)
1500
in the range 50-298 K in the heat capacity data of Kelley C) and Stepakoff and Kaufman
19 .. S!H
20.. 200
12 .. 374
12 .. 115
10 .. 051
1.0 .. 915
0 .. 011
0 .. 1379
0 .. 016
0 .. 014
-0 .. 002
-0 .. 0132
AItilIL ____ ,~ ~]g_____2J!~1H.f! ~ ___ .!}.!' }~_2_______ n~ ~~~ _______D_*..1.5J. _______ 9!99J. ____ .:"'_~'!..~I!~
noo
9 .. 91.0
2l.UO
13 .. 101
12 .. 922
0 .. 000
o~ooo
0 .. 000
t3gg----{~-:-}:~----ji!n:-----~~-~~~------tl::~~------:~;~~-------~~-~-1-----.:g:Si~
2000
10 .. 630
2] .. 017
15 .. 016
16 .. 003
-3 .. ft15
0 .. 155
-0 .. 0)9
2100
UJ .. IJO
11 .. 1.10
21.602
24.1U
1.5 .. 469
11 .. 018
1.IJ .. 171
-3 .. 4>40
0 .. 5.4
o.. 7H
-0 .. 057
-0 .. 07)
2200
" .. 150
-] .... 41.
0.3 kcal/mol
Zero by definition.
}}~----!t;~;~--D--:-I;}J!--M-U:{t{--------~;t:l-----~~-:~-~~-------g:gg~----- . .-~:-~~~
noo
9 .. l00
18.. 111
u .. s."
9 .. 119
-13 .. 064
0 .. 013
-0 .. 002
9,.ZlO
9 .. 4)0
.t
Heat of Formation
0 .. 000
0 .. 000
3.300
6H5~ge,I5
0.000
o.. aoo
0 .. 000
0 .. 000
O.215! 0.010 kcal/mol
Tt2 "1184
t3
FE
of Duyckacrts (::.) and Keesom and Kurrelmeyer <..L
An additional uncertainty of 0,01 cal/(mo1 ]0 resul"t5 from the differences
The heat" cdp.sc:ity and enth"lpy studies sbove room temperature dre nwnerous.
(including low temperature studies) is available on request.

by Hultgren (.) and Orr and Chipman (~.>.
temperature heat capacity values.
(~),
A bibliogr"phy of .'Ill known studies
The adopted heat capacity values above 400 K are those selec1:ed
The method of orthogonal polynomials is used to JoIn smoothly the lo\.; and high
The smooth heat capacity values for metastable a-Fe in the r.!!nge 1194-1665 K are adjusted
from those of Hultgren (~) so as to yield the proper entropy values for y-fe.
The available heat capacity/enthalpy data show
differences up to 10\ in Cpo for oS-Fe with the major discrepancies being differen1: slopes in dCpo/dT.
Transition Data
The enthalpies of the a - y transition a1: 1184 1< and the), - 6 transition at 1665 K are those selected by Hul1:gren (~)
and Ort' and Chipman
(~).
The
0.
.snd <5 pha5c has a bee structure whereas the y phase has a fcc st'ructure.
Sublimation Ddta
The value "l(~optcd for 'the heat 0= sublimation is that selected by Hultgren (~) and is bas<:!d on a secor.d and thi.rd law
analysis of sublimation data over y-Fe and liquid fe.
Refer to the gas phase tahle for details.
References
1.
R. Hultgren, Materials and Molecular Rese...,.rch Division, r..,wrencc Berkeley Labordtory, University of California, private
communication.
2.
A. Eucken and H. Wert-h, Z. Morg. Chem.
3.
F. Simon 4nd R. C. Swain. Z. Physik. Chern. 288, 189 (1935),
w.
~
rn
!!I
r
Refer to the liquid phase table.
G. Duyckaerts. Physica
:l:
:I>
Hel tins Data
1<.
(')
!.
!.!!'
153 (1930>-
401 (1'939); Compt. Rend. !Q!, 979 (1939).
5.
H.
6.
K. K. Kelley, J. Chern. Phys.
7.
G. L. Stepakof! and L. Kaufman, Acta Met.
Keesom and B. Kut."Telmeyer. Physlca
g.
~.
633 (1939).
16 (943).
ll,
g,
13 (1968>R. Hultgren et al., "Selected Values of the Thermodynamic Properties of the Elements," American society fer Metals,
Metals Park, Ohio, 1913.
9,
R. L. Orr and J. Chipman, Trans. Met. Soc. AIME
~,
630 (1967).
liAt'ch 31, 1965; Karch 31, 1918
FE
noJf, G.AKttA (F.>
R 0",
GAMMA
!CRYSTAL>
T. II:
FE
(F E)
Ttl 11111 .t: 3 l(
6FW-S5.8H
---~--II'
~G"-"',..)IT
Cp"
1. .
200
....., .......-., .....

.....
I.,..
n.
,.0
6.326
.00
, .. JSO
000
'00
6.5)0
6 .. no
600
.... )0
1) .. 106
700
100
900
1000
7.1.).0
1'.1)0
14.. 1.19
U.I.M
' ... 029
'6.. 1l)
1' .. 5]:0
? .. ?JO
r-w..
'rt:2
1.1.1
1 .. 215
-o.tU
Z
1 .. l n
1 .. 1U.
1.212
1. .. 072
-O.9.Z6
c...n
la .. u!
l .. DOI
Z.. JIM
10.. In
) .. +21
U .. H6
1 I .. tOG!
4 .. 17,
4 .. 9313:
1 .. 10)
I..'ll
1 ..
1 .. 351
0C.... ""
)J4
0 .. 192
0 .. 919
0, ..
UfI
9 .. 1'11
'1'1
0 .. 6.,.
"0
-O.SIl6
-41 .114
-O.2'U
-0.116
-0.09,
-0 .. 047
-o .. OU
U"-----{~-n:----ll;m----{tf~}-------1;n~-------::_~~-------t~w.-----"':::::
UOO
14,00
ute
lt~
I .. no
1 .. 5)0
I .. no
II .. ' "
19.. '6'
20 oo lS.
U .. .H'
u .. ns
....... 125
1 .. Jlt,2
Ie us
t. Me
0 .. 000
0 .. 000
0 .. 000
0 .. 1000
0 .. 000
0 .. 000
QI'V
111
(I -
56.''''''
6II~"_15 [L061l ke&ll"'l
y)
t.atl
1665 .t: 3 k (, - 6)
:I:
FE
0.215 t 0.010 kc.1/1101
4Ht2 : 0.200
t;
0.020 kc.1I11101
Heat of FOl'lMtion
IAlIlo
0 .. 012
0 .. 6"
l ..
10.H]
HoM'
ADI'
iCIIYSTALI
5;".15 [I.ln),,] e&l/bel Ie)
0.000
0.000
0.000
The h ....t of forution at 298.15 )( is obt...ined from that of F.ha) by ..ddina Mtl and the difterence between HlU'4 - 8;98 of
'e(o) and re(y)
Heat CaMe! ty and Entropy
A CUlTOnt literllture survey by Hultgren (!) yielded "'pprollti.Ju.ttily twenty beat capacity/enthAlpy studies which i"ve inforIMtion a.a to the heat capacity of y-Fe ill tbe .ta.ble and Mta.stable :region. A listing of these etudiea is aVAilable on. request.
We adopt the heat cApacity values choaen by Hultgren C.V and Orr md Chip.lWlll; (!>. These VAhle. &nil based pri.m&rily on the
studies by Deneh and. Kubaachewaki (!!), Br&un and Kohlhan c.~.>, and 'Wellac. et .1. (!). However, all the available h~at
capacity/enthalpy data show discMpanciu up to S\ (in CpO); with 'thCII IIIWljor discN:panciea appearing as different lIlo~ea in Cpo
va T plots.
Values are not extended below 298.15 J( due to the lllLck of 8ubatdimtial dAta is this metaJStable region.
298.15 K is calculated in .. IIl&nnll:r analogous to that used for the heAt of form.a.tion.
The entropy at
' .. no
'I .. no
... 5)0
'I. n.o
.u .. n.
noo
... 9.)0
;n... ZI~
UOO
10 ... 110
,n.751
21 .. 101
.2Z .. ,JU
.2Z.I05
'4>..901
1.5 .. 21'0
lJ .. 6:lf
15 .. ,."
1.0.IM
U .. "'7
lZ.700
U ....)
-0 .. 221
-0 .. )07
-3 .. 157
-) .. 19~
0 .. 005
DeDlO
0 .. 201
0 20
-0 .. 00,
-0.002
-0.02",
-0.<6
16 .. .)10
I.. . . . .
1.... 646
-4 .. 011
-~ .. lO'
0 .. 639
0 .. 163
-0.061'
-C.0I6
m
::xl
Transi tioo Data

Rehr to the Fe(a,6) table <.!).
!II:
~
1.
R. tJultgren. Hateria.la and Molecular Research Division, Lawrenc_ Berkeley J...abaratory. University af California, personal
cOJllll,unication.
n
::E:
m
2.
'S .....,
'TI
0004
::E:
_____ J_"_~~_w __ l91.U~____ J,,""'.:>~5~1_\! _______ !~'~}______ J!.'It..~Qt2 _______ 9.!''ppJL _____ q~g!u~
1.1'00
'100
,91)0
1000
,..c..Z
,..
5.
R. Hultgren, et aI., "Selected Values of the TherlDOdyna.mic Pr-opert:ies of the Elements." Aueric8n Society for Metals,
Metua Pule, Ohio, 1973.
R. L. Orr and J. Cl'Iipman, TNlIs. Het. Soc. AlHE ill, 630 (1961).
W. A. Deneh and O. Kubaschewaki f J. 1I"On Steel Inst:. 201, 140 (1963).
H. 8raun and R. Kohlhaas, Phys. Stat. Sol. ,!!, 1029 (1965>-
6.
7.
D. C. Wallace. P. H. Sidles. and A. C. Danielson, J. Appl. Phys.

JANAI' Thermochemical Tables: Fe(c,
3.
I.i.
!b
!II:
r-
168 (1950).
m
rm
In
....
INI
en
c:
~
"II
""
~
:r
'<
!II
!II:
m
(')
:r
0004
::III
5i'
1
<
...
Karch 31, 1978
FE
...
co
IN
IS
CD
r.,
r
II
IRON (Fe)
IRON
FE
(FE)
(LIQUID)
GFW-55.aQ7
II!
)
..
~
..,
=
..
T. K
-------~~------~
Cp.
S"
--(6"-11"_1"
W-II"'_
~1If"
aGI"
5 .. 998
8 .. 30111
S.la
-0 .. 000
2 .. 963
Z .. "'33
-1 .. 7n.
8 .. )0\5
10 .. 147
8 .. )011
8 .. 550
9 .. 025
O.. Ou
Q .. 63'9
Z~963
2.42'
2 .. 252
-I ~ 110
-1 .. 230
-0 .. 906
1 .. 656
U .. DIO
U ...UZ
15 .. :165
U .. ~31
9 .. 519
10.UI
2.059
2 .. 852
8 .. .213
I .. no
2 .. 961
2 .. %3
2.014
2 .. 963
1.896
2 .. 962
... 119
1 .. 542
-0.. 690
-0 .. 531
10 .. 7]9
U .. )13
).701
4.606
2 .. 947
l1 .. 44-Z
5 .. ,67
2 .. 715
1 .. )69
h20l
-0 .. 312
11 .. 875
12 .. '\.26
11 .. 000
U .. OOO
!'t.<9'"
2 .. ]82
2 .. l1e
2 .. 515
2 .. 112
1 .. 016
0 .. 960
0 .. 042
O.. l~
21 .. 797
6 .. 5!1l
1 .. 655
8 .. 755
9 .. U5
10 .. ,55
-iJ .. 2H
U .. OOO
lLoUO
19 .. )41
20 .. 223
3 .. 009
0 .. 51t1
-Q .. 080
22 .. 507
U.ll4
14 .. 913
15.416
12 .. 055
U .. 15S
) .. 226
] .. 196
0.316
-0 .. 051
-0 .. 025
'.127
9.. 8""
HOG
1200
UOG
1400
1500
10 .. "2
1600
1100
1 .. )21
11 .. 000
n.Ooo
11 .. 000
21. .. 0)8
12 .... '489
"
13
13 .. 'l99
2 .. 889
0.19.
-0 .. 11\21
-0 .. 264
-0 .. 175
-Q .. U2
-0 .. 110
}:gg----{{:~*----il;;::--~-{l::-;-}~------tt:f~~-------~:-~l~-------g!~---A--~~:~2
l' .. 1M
16 .. 455
0 .. 000
0 .. 000
D.. OOO
0 .. 000
0 ... 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0,,000
.0 .. .000
o.. coo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
2000
11 .. 000
24.. 962
.....
U .. OOO
H .. OOO
tl. .. OOO
U .. OOO
H .. OOO
25..499
26 .. 010
26.. 499
26 .. 967
27 .. 416
...."'..
....
U.O(W
11. .. 000
11 .. 000
l7.84'
28.263
2&'66]
29 .. 04'
29 .. 422
nOD
n .. ooo
n ... U8
21 .. 702
)2.955
-81 .. 903-
9 .. 591
-0 .. 599
1600
nOD
11 .. 000
1l.ltZ8
Ji.729
1I. .. 968
22 .. 228
) .... 055
)5.155
-It ... 'H2

049
lZ .. 201.
14 ... 79'
-O .. 7U
-0 .. 811t
2100
2200
Z400
2500
2600
2100
2100
11 .. 000
U .. OOO
U.U9
11 .. 555
11.511.
18 .. 6S5
17 .. 910
s 155
20 .. 855
21 .. 955
u .. zn
11.. 6.14
".9'1
a' .. Jn
1' .. 60
1' .. 961
20.. 210
'9
2J .. 05'
24 .. 155
25 255
26 .. 355
21 ... 55
5
0 .. 000
0 .. 000
0 .. 000
0,,000
0 .. 000
0 .. 000
}1~g----t1:;~-----il;nl----It~-}------il:l~~----~-0-t-:!!-------~:~-----~:~~:
noo
ll.OOO
.10 .. 410
-82 .. 789
21 .. 151.
lO .. 755
4all'
-0 .. 211
21 .... ]0
n .. ooo
-12 .. 142
)0.. 19'
31 .. 155
6 .. 973
-0 .. 4""
u .. ooo
-01 .
for the Cl'ys'tal and liquid.
10.938 cal/(mol K) ~hereas the levitation calorimetric enthalpy mel!.surcments of Hargrave et al. q!.~) suggest 10.29::0.29 and
11.13810."13 cal/{mo1 K), respectively.

Melting Data
The adopted Tm and Mim 9 values are thoslI!i selected by Hultgren <1} and Orr and Chipma.n (l,); H09.!:' K and 3300.!100 cal/mol.
respectively. Reported va.lues for AHmQ vary from Cl low of 2760 to a high of 3865 cl!.lhnol. as given in the table below.
Vaporizat.ion Data
The boiling point: is calculated from the adopted thermodynamic functions and the chosen heClt of suhlimation so thClt the
Gihbs energy functions calculated by integration of the cl-yst.sl-liquid data and by statistical methods for the gas phase are
equal at T .
h
Refel'ence
Wust et d. (~)
Umino (5)
OberhoffeI" 4nd Grosse (6)
Pattison land Willows (7T
Ferrier and Olette (~)Morris et a1. (9)
Braun et ~l. U1D
Lebede .... et al.l'l1)
Tre,verton and Margr4ve (12)
CezaiI'liyan and McClure IT3)
M4rgra. 'Ie {!.!}
-
Year
1918
1926, 1929
1927
1956
1962
1966
1965 - 1968
1971
1971
1974
1975
Calorimetric::
Method
drop
mixture
drop
mixture
drop
drop
quasi adiab.
exploding wire
levi1:ation
pulse
levitation
',,,,0
I!!.J
cal/mol
1801
1800
1801
1806
1809tl
1808
1809
Cpo (1)
cal/{mol K)
2760
3865
3595
3558
3292.t60
3298:!:lOO
3442.t5D
3255
3307!70
11.95
12.398
11. 2
33laHa
11.13810. 43
1905.!.5
HIll
Measured
Region. K
11.226
9.766
10.038
370
1273
1665
1720
300
lO.29tO.29
1601.! _ 2H2
S.O
!,
12.
J. A. Treverton and J. L. Ha.rgrave~ J. CheJI.. Thermodynamics
13.
A. Cnairliyan and J. L. McClure. J. Res. Nat. Bur. Std. 78A. 1 <197").
14.
J. L. Hargrave. Report ORO-2Sa7-92, 1972.
1.
181
il73 (1971).
1965;. Kal'c.b 31, 1918
::I:
,.r
J. R. Pat'tison and P. W. WilloWS. J. Iron Steel Inst. 183, 390 (1956).

A. rerrier And H. Olette, Compt. Rend. ~, 2322 (1962).
11.
,.
en
!!I
1860
1923
2210
1875
1900
J. p, Horris, P. F. Foerster, C. W. Schultz, and G. R. Zellars. U. S. Bur. Mines RI 6923, 1966.

11. Braun and R. Kohlh.aas. Phys. Stat. Sol. g, 1029 (1965); O. Vollmer, R. Kohlhaas, and Ii. Br",lJn~ Z. HatlU'fol"sch
(1966); M. Braun, R. Koh1haas. and O. Vollmer, Z. Angew. Phys . .?!. 365 (1968).
S. V. Lebedev, A.I. Savva:timskii, an~ Yu. B. Smirnoy, High Temp. !. 578 (1971).
9.
10.
373 - 1873
373 - 1906
References
1.
R. Hultgren et 011.. "Selected Values of the Thermodynamic Properties of the Elements," Atnerican society for Metals."
Metals Park. Ohio. 1973.
2.
R. L. Orr and J. ChiDman, Trans. He't. Soc. AIHE 239. 630 (1957).
3.
R. HUltgren, Kateri41.s and Molecul4.l'" Research Division. Lawrence Berkeley I..aboratory. Uni .... ersity of California. person41
communication.
It.
F. Wust, A. Heuthen. and P. Durret'. Forsc:h. Gebiete Ingenieurw . VDI-rorschungsh. ill (IS18).
S.
S. Ultlino, Sci. Repts. Tohoku Imp. Uni\'. g, 91 (929); ll. 597 (l926).
S.
P. Oberhoffer and w. Grosse, Stahl u. Eisen ~, 576 (927).
S.
.n,
Hiss
values are chosen so as to form a curve which joins smoothly the a-Fe hed-t capacity values in 'the range 29 B - SOO K. The entropy
is calculated in <I manner analogous to th<l.t \.Ised for the heat of formation. A cur~n't literature survey (~.> revealed numerous
heat capacity and enthalpy studies in the liquid region which yielded hel!lt capacity values in the range 8.0 to 12.14 c."lf(mol K),
as given in the table belo~. The InON recent studies by Braun et a1. q..Q). using a. quasi-adid:batic calorimeter suggest Cpo <:
7.
Mardi
FE
bHvo :: 83. S38 kcallmol
Heat Capacity 4Jld Entropy

The heat capacity of 'the liquid is ta;ken to be 11. 0 call (mol K) as in Hultgren <1> and Orr and Chipma.n (r). We adopt this
value in the real liquid region as well a$ in the extrapolated region to 1200 K and to 3500 K. Below HOG K, he"'t capacity
6 .. 009
6 .. 511\5
J.099
1000
1,)
difference between H1S09 -
'0.
'0.
..
6HmoO '" 3.3:1; 0.1 kcal/mol
(6 -
LacK.
6. Hf ha.lS ~ [2.963] kcal/mol
J(
Heat of Formation
The heat of formation at 298.15 K is calculated from that of the combined phase crystal (o.-y-~) by adding lIJimo and the
kaolImoI
zo.
U .. 667
S'298.15 '" [8.308) cal/Cmol ;0

Tm :: 1809 1 5
Tb ::; 3136.39 }(
::J
GFW = 55.847
(LIQUID)
FE
(IDEAL GAS)
IRON, 1'I0NATOi'UC (Fe)
I R 0" ,
(IDEAL
MONATOMIC
GAS)
FE
(FE)
She.IS :: 43.112
Grw :::: 5S.847
MlfQ=.9&.7:tO.3kcallmol
FE
tUlf~98.lS :: 99.3 .t 0.3 kcal/mol
0.01 ca.!/(lbOl 10
GfW-S5. 847
Electronic Levels and uantum Weights
!i~
State
T, Il
zo.
...
..
1000
HOD
1200
noD
1400
1500
nco
noo
1800
J900
2000
2100
2200
nOD
2. . .
2500
,2600
2100
2800
2900
)000
~-----~-------cpo
S"
-(C-Ir...)JT
~------~Bd------
Ir-H"...
INFINITE
..1.3H
1t1.. 666
"l .. U!
-1 .. 631
-1.UI
-0 .. 591
4) .. iSO
44 .. 91.5
46 .. Z61
43 .. n2
43...
0 .. 011
0 .. 625
4) .. 10'
1~22!1
5.114
S ... U
5 .. 529
5."1
5 ... 315
41 .. nl.
.... 212
""'95'
49.. 60)
50 .. 171
44 .. '01'
4"' .. 8Qo\
45 .. 271
45 .. 723
46 ... 1~
5 .. 329
50.6>8!
51 .. 145
51 .. 569
51 .. 961.
52 .. 321'
46 .. 510
46 .. 896
41' .. 2)9
47.56)
47.868
+.. %8
SZ .. 6H
48.158
0 .. 000
5 .. 112
5 .. 8.21
6 .. 136
6 .. 138
6 .. 102
5.949
5 .. 302
5 .. 191
5 .. n5
5 .. 113
!!110M3
5 .. )1)
5 .. U2
5 .. "..7
!i .. SM
5 .. 613
5.611
5 .. '151
5 .. 823
5 .. 896
5 .. 969
6 .. 042
6 .. 116
6 .. 190
6 .. 264
0 .. 000
16...94>
413 .. '1'12
01\)..112
52 .. 996
55 .. 305
5).. 600
53 .. 883
54 .. 155
54..'U8
," .. 672
5<\.. 919
55 .. 158
" .. 3.0
55 .. 617
55 ... 3.
)5'
48.433
48.69S
.... 9"
.....
4Br
'89' ... '.0

U8
".Z'Z
99 .. 300
73 .. 804
10 .. 2408
66 .. 736
91 .. 518
63 .. 219
-28 .. 1'H
-2J .. lKl
-19 .. 191
-16 .. 206
-13.830
96~
9!!i .. 412
59 .. 818
56 .. 578
53 .. 303
SO .. 052
95 .. 079
<\6 .. 823
94 .. 129
94 .. U5
'93 .. 673
89 .. 826
<\3 .. 617
<\0 .. 4)8
89 .. 218
)1 .. <\35
.....
1 .. 221
88~736
4'~6J1
10 .. 518
49 .. IU
50 .. 051
50 .. lS6
11 .. 669
12 .. 255
1118 .. 200
87 .. 672
87 .. 151
86 .. 637
" .. 161
978.072
11 .. 396
9 .. 954
56 .. 265
5 00
99 .. 0"
' .. tU6
50 .. ' "
50
.. 995
888.129
98 .. 8:n
98 .. '27
98 .. 112
8 .. 14149 .. )96
50 .. " '
50.,636
701i.001i
SOl
91 .. 971
.... 393
1 .. '14
1 .. 151
37 .. 293
54 .. 3<\1
-46 .. 260
-)S .. 41l\
-U.9GO
-10 .. )04
-8.961
-7 .. 813
-6 .. 1122
-5.958
-!,..19'
-41.528
-3.950
-3.4-35
12.848
13 .. 4""8
14 .. 056
H.611
1.5.294
86~UO
8:5 .. 630
85 .. 138
84 .. 653
U .. 1760
,U .. SS6
,l5 .. 703
22 .. 814
20 .. 068
17 .. 28"
U .. 519
11 .. 115
9 ... 048
6 .. )19
3 .. 647
-,,220
eqn
-0 .. 106
~
"II
::J'
~
n
::J'
83 .. 106
0 .. 911
-0 .. 068
0 .. .000
0 .. 000
o~ooo
o~ooo
S1~961
0 .. 000
0.000
6 .. 730
6 .. 813
6 .. 896
6.9S4
7 .. 013
"~"8
19.1.90
19 .. 868
20.'53
21.2'U
21.950
OeOOO
0 .. 0'00
"'L1n
.."6
52 .. 1U
52 .. 264
52 .. 401
52 .. M8
52 .. ,,7
1' .. 1.61
58 .. 350
22.662
o~ooo
58.. 524
ll.18)
0 .. 0'00
4400
UOO
7 .. 256
7 .. nl
7 .. 448
7 .. 547
51 .. 866
5Z .. 821
52 .. 956
53 .. 088
5).. -211
59.. 034
53 .l45
25.603
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
....
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 0130
5000
26 .. 362
27 .. 1).2
27.'912
28 ... 703
29.504
o~ooo
11 .. 066
59 .. 201
"9 .. ].67
59 .. 531
59.. 694
'9 .. 856
53 .. 410
4900
7 .. 641
7.749
7 .. 85)
7 .. 9'9
l1li
::D
'100
5200
'100
8 .. 1.75
8 .. 215
JO .116
U .. U9
31 .. 973
12 .. 119
31 .. 61'6
000000
0 .. 000
o~ooo
0 .. 000
0 .. 000
D.. DOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
J4.544
35 .. 424
16.. 316
31.. 220
38 .. 1.31
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0,,000
0 .. 000
0 .. 000
0 .. 000
~...
...
4600
4100
.....
""
5500
noo
5aoo
5900
6000
'6.
696
8.510
8 .. 625
60 .. 0n
60.. 11'6
60 .. 3U
60 .. \93
60 .. 651
8 .. 742
8 .. 860
8 ... 911
9 .. 10)
60.. '01
"'*963
6l .. ue
61 .. 21)
9.228
61 ....21
8 .. 397
53 .. 5,",
53.116
5J .. 8)6
9,5
'.1 ..
54 .. 072
M .... 303
'"
54
54.. 416
54 .. 528
54 .. 638
54 .. 748
54.. 151
54.... 070
'"
55
24.U3
24.11153
0 .. 000
97.1
-0.6
99.0
0 .. 000
levels listed by Reader and Sugar
(~.>,
{~).
.-mm
Al though we have only listed the
as well as estimated missing levels, are used in the calculations.
The observed levels
are too numerous to list completely. Our calculi!ltions indicate 'that for fe(g) the thermochemical functions are independent of
the estimated missing levels (for n = 1.1, S. 5, 7) and the cutoff procedure up to 3500 K. The Gibbs energy function is
o~ooo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
essenti.,.lly unaffected up to 5200 K. The reported uncertainty in 5

is due 'to uncertainties in the gram formula weight and
the fundamental constants. Extension of these calculations above 6000 K may require consider-tition of the higher excited states
and utiliza1:ion of proper fill and cutoff procedures (~).
In fact, the inclusion of some higher s'tates (n =- 4, 5, 6, 7) and
consideration of various cut-off procedures leads to calculational differences in the Giobs energy function of roughly 0.1
0 .. 0"
0 .. 000
0 .. 000
ca1l(0:01 K) Or' greater at temperatures in excess of 8000 K.
0 .. 01)0
0 .. 000
0 .. 000
O.. ODO
0 .. 000
0 .. 000
0 .. 0130
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
298
References
1.
R. Hultgren, Materials and Molecular Research Division. LaWI'ence BeI"keley Laboratory, University of California, personal
communication.
2.
R. Hulgren et a1., "Selec'ted Va. lues of the Thermodynamic Properties of the Elements," Ame'rican Society for Metals.
3.
J. P. Morris. G. R. Zellars, S. L. Payne, and R. L. Kipp. U.S. Bur. Hines RI 5364, 1957.
Phys. Chern.
~,
II.
K. H. Myles and A. T. Aldred, J.
5.
6,
J. Reader and J. Sugar, J. Phys. Chern. Ref. Data~. 353 (1975).

J. R. Downey, The Dow Chemical Compl!ny. Thermal Research, AFOSR-TR-7B-0960, HaTch. 1978.
::I:
.-~
29S 'Fe, g)
kcal!m.ol
99.S
6Hf
K)
0.1.t0 .6
ground state, the lowest four excited states, the highest obseI"ved excited state, and the ionization limit for Fe(g), all
15 .. 924
4100
4Z00
4300
98.1
drift
call (mol
Hea.t Capaci t1 and Entropy

The elec'tl'onic energy levels are given in the compilation by Reader and Sugar
17 .. 207
n.86l
18 .. '21
o~ooo
Fe{g)
llHrh 8' kca1/m01

2nd law
3rd law
96.S.tL1 96.5.tQ.1
-0 .. 418
-0 .. 266
51 .. 658
.51 .. '15
0 .. 0'00
0 .. 11100
"
~
1912-1891
1450-1650
oo
-0.'53
51 .. 3)5
51.. 816
pts
fe{y}
'6 .. '13
51 .. 068
!U .. 259
3800
3900
4000
No.
::xl
i:
i:
are given below .
21
,,~n2
0 .. 000
(~)
6 .. ))9
0 .. 000
-i
::I:
second and third law approach.

Our second and third law analyses of the vaporization data of Harris et a1. (1) and the sublimation data of Myles and
Fe(t) '" Feeg)
6 .. 492
6 .. 510
6 .. " '
!H~63J
0111-
Heat of formation
The sublimation and vaporization studies on iron are too numerous to tabulate. A current literature survey by Hultgren
yielded approximately thirty investigations '1.>. As in Hultgren (~), we adopt 6Hf
<Fe. g) " 99.3.t0.3 kcal/lIIol based on the
298
studies of Harris et aI. C]) and Myles and Aldred (.':!.). A complete listing of all vapor pressure studies is a.vailable on
reQuest. Many of the more recent studies do not provide sufficient information to enable ca.lculation of 6Hfo values via the
-I.IU7
noo
3500
)It
'TI
Ionization Limit" 63taaO
-,-5ll
3200- - - -- 6-.-4'i5' - - - - 56:'14- - - ~ ;-f..-'9"8 - - _. - - U.:562-- -- - -0;000 - - - - - - -o~lfo-o- - ---- o~ 000
3600
)lOO
Co.
)It
z:
-2.912
-2 .. 553
-2 .. 114
310'0
340'0
.Ii
62081. 27
3G;
Aldred
11 .. 090
415.932
5 D2
2 .. )86
2 .. 94+
3 .. 492
+.013
95 .. 726
SD]
INfUUfE
-ZO, .. 905
-100.501
-64 .. 19)
95 .. 5I1!!
-"hl+4
5
'
5 .... "
629
6 .. l5S
6 .. 601111
0.000
91 .. 744
" .. 3ZS
84 .. 661
81 .. 021
104
96 .. 0.19
SOli
Loella
99 ... 300
9'.. 216
99 .. 207
. '.. lIS
56 .. 0~
__
M;t'
!P
.....
Q)
eo
N
(I)
c:::
"U
.-"Um
i:
z:
-i
64 (l96t1).
0 .. 000
0 .. 000
0 .. 000
0,,000
0 .. 000
Kal"W 31. 1965; March :31. 1978
FE
...
eo
w
.....
~
'G
:J'
C
ell
W
N
!II
IRON. UNIPOSITIVr: ION (Fe +)
:J'
III
::0
III
:""
IC
RON
III
P'
<
....
:'"
T. K
0
'00
2
2
0
1.0
8
0
1000
-....
ID
...,
0)
UNIPOSITIVE
GAS)
ION
(FE+)
soo
cpo
SO
-(GQ-w. .)/T
S299.lS
W-H"_
-1 .. MS
-------MIl"
280 .. 240
43 .. 419
0 .. 000
282 .. ]02
269 .. 810
-U .. 411
45 .. 214-
H .. "]9
282 .. 311
282 .. 805
Z69 .. 13Z
-196.lt91'
26S.~64
46 .. 6&2
"""' .. 1"
0 .. 012
0 .. 636
1 .. 258
283 .. 242
261.071
-HS .. 04J.
-11"'~ US
"1 .. 189
''S .. 1401
49 .. 564
1~876
2 .. 493
] ... 110
3 .. 726
" .. 340
28.) .. 619
281 .. 938
284 .. 188
284.J37
284 .. 314
256 .. 601
252.080
50.. 936
44 .. 662
45 .. 119
U .. 676
46s149
46 .. 596
6 .. 174
6 .. 153
6 e 133
SO~Z89
6 .. 10<\-
LZOO
6 .. 066
6 .. 02.9
5 e 9SS
5 .. 948
51 .. 520
52 .. 049
52 .. S34
52 .. 979
51 .. 391
41.. "15
47 .. 191
" .. 14-6
48 .. 482
4 .. 952
5 .. 561
0. .. 1666 .. 166
1 .. 163
284.014,
ZU .. 962
Z84 .. 2H
2" .. '1196
284 .. 721
5 .. 910
5 .. 874
5 .. 8<\35 .. 815
5 .. 791
53 .. 113
'H-.. 130
54 .. 46'5
54 .. UO
55.. 018
48 .. 801
49.. 1M
49 .. 3'2
",,' .. 668
49"'31
1 .. 956
8 .. 545
9 .. 131
g e 714
10 .. 294
284 .. 'B4
284 .. 889
284 .. 969
2100
2200
2300
2,,"00
2500
5 .. 171
5 .. 75"
S .. 140
5 ... 7)0
55 .. ]60
55 .. 625
55 .. 88+
56.. 128
56~161
10 .. 872
U .. ot-48
12 .. 023
12 .. 597
13 .. 169
281~608
5 .. 123
50 .. 16.)
50.. 424
50 .. 656
50 .. &7'9
51 .. 094
2600
2700
2100
2900
.)000
S.1I.9
5 .. 111
5 .. 1)B
5 .. 122
5 .. 728
56 .. 586
56 .. 802
51 .. 009
5l o ll0
57 .. 404
51 .. 301
51 .. 500
51 .. 6'3
51 .. 880
3100
3200
3300
5 .. 137
5 .. 1",.
51 .. 592
51 .. 775
5 .. 76l
5 .. 171
5 .. 79S
58.. 292
52 .. 401
52 .. 512
52 .. 733
52 .. 81119
5) .. 042
51 .. 190
1600
noo
1800
1900
lOOO
*3500
36(1)
51 .. 952
55 .. 124
",,7~OUt
5l~061
52.231
241 .. 510
2""1 .. 9162l8.3lZ
2)) .. 721
229 .. 150
224 .. 571
211lJ .. ~71
215 .. 35'+
-""6 .. ,,,31
133
-41~
-31 .. 153
-:H~139
-31 .. 371
-Zft .. 783
-13 .. 931
-13 .. 060
-1l .. 241
-11 .. 490
levels listed by Reader and Sugat' (~). as well as estimated miSSing levels, are used in our calculations.
-10 .. 78)
levels are too numerous to list: cOlilplet.ely.
16 .. 602
U .. 177
11 .. 152
18 .. 329
16 .. 901
281. .. 106
198.(132
198 .. "'60
198 .. 881
.199 .. 29"5
IH.51J
independent of the cut-off procedure up 'to 6500 K.
139.0,2:1
-lO .. lZ2
-9 .. 617
-9 .. 201
131.220
115.400
-8 .. 820
-8 .. 455
19 .. 481
20 .. 011
20 .. 655
21 .. 243
21 .. 333
199 .. 701t
200 .. 105
200 .. 501
200 .. 892
201,,276
1)).569
lJi .. 126
129 .. 872
128 .. 00'9
-8 .. 10'9
-1 .. 181
281..366
281 .. H6
140 .. 821
21 .. 426
201 .. 654>
' ..... 137
24 .. U5
24 .. 832
202 ... 025

20Z .. 1'92
lOZ,. 151
203 .. 106
124 .. 252
122 .. ua
120 .. 0458
J,U .. H9
-th122
-S.866
l.l6 .. 631
-5.664
6 .. 125
... 166
6 .. l07
504 .. 382
54 .. 501
54 .. 618
54 .. 733
2'S .. 4U
26 .. 051
26 .. 676
21 .. 299
27.926
203 .... 55
203 .. J'95
204 .. 131
204 .. 460
204 .. 18)
U-\ .. 706
110 .. 832
108 .. 885
106 .. 931
-5.450
-5.2"'''
-5 .. 0.6
-4 .. 956
-"t.614
28 .. 55&
29 .. 194
29.834
30 .. 4"9
104> .. 911
10] .. 005
10[ .. 033
99 .. 054
1l.129
l05 .. 098
205 .. 40&
205 .. 712
206 .. 008
206 .. 299
31 .. 184
206 .. 581
950 .. 082
54 .. 8lt5
60 .. 1$56
60 .. 679
60 .. 801
60..922
61 .. 041
55 .. 172
55 .. 278
55 .. 381
6 .. 511
61 .. 159
61 .. 276
61 .. 39l
'toO
5300
5400
5500
"0.
5100
SIOO
5900
6.00.0
6 .. 61,9
6 .. 661
6 .. 115
6 .. 16}
61 .. 506
61 .. 619
54 .. 956
55.065
55 .... 3
55 .. 584
5'5.683
55 .. 181
'5 .. an
The adopted heat of fOr'ntl!!.tion MifO is calCUlated fI"orn the equation Fe(g) " re+(g) + e-(g) with auxiliary data (.!), using
1
an ionization potential of IF :: 63480HO cm.- {lS1.49S.tD.D3 kcal/moU. This ionization potential, as reported by Hoare (,V
and Reader and Sugar (i) in units of em-I, is converted to units of kcallmol using cU[,l:'ent CODATA funda6lcntal cons'tants (~).
The uncertainty in liB
lies mainly in the uncertainty for llHfoCfe,g).
165 .. 801.
L61e152
(56.906
152.1t60
148.016
,2] .. 023
60 .. 0431
Heat of format'ion
281 .. 461
281 .... 29
281.391'
53 .. 749
53 .. 881
54 .. 010
3)'
121081.6
UeHl
14 .. 313
.1.4 .. 865
1'5 .. 451
16 .. 029
-15 .. 908
-14 .. an
59 .. 219
59 .. 363
59 .. SClot
59.. 64)
59.. 119
6 ..
6 .. JtiI)
6 .. 429
6 .. "16
6 .. 52)
2F7/2
Ioniution Lilnit " 130524 c.m- 1
-11 .. 023
5 .. 947
5 .. 91,
6 .. 0104
6 .. 049
6 .. 087
6 .. 250
862.63
977.03
119 .. 151
114 .. 100
110.250
5'..
6 .. 291
6312
6112
281 .. 552
281 .. 522
281 .. 492
' .. lea
5100
384.77
567.64
effect:s discussed by Rosenstock et 41. (?,). t.Hf

should be changed by -1.481 kCdllmol if i t is to be used in the ion
298
convention which excludes the enthalpy of the electron.
5 .. 911
4900
D7I2
6 05 /2
-}9 .. 511
-18 .. 239
53 .. )35
,o00
10
188.059
183 .. 60""
5) .. 476
59 .. 913
6Q .. ~S
6D .. ll6
60.. 3004
.i
0.00
281 .. 580
281 .. 633
-26~493
58 .. 923
073
4700
4800
il 0111--
t.HZ'Z98(Fe '" Fe + .. e-) differs from a room-tempeI'l!!.ture threshold energy due 'to inclusion of these enthalpies and to threshold
281 .. 656
5LUI
46.0
FE+
0.3 ked/mol
-24.458
-22 .. 656
-.ll .. OH
58 .. 455
5111 .. 615
5'h26l
210 .. 723
2Q& .. 083
201 .. "5
196 .. 970
19.2 .. '514
5 .. 162
4500
-S2~OU
5 .. U5
noD
280.24
-58~9n
s .. s:n
4200
4300
6 D9 /
-93.468
-16~ 702
-67.616
noD
. . .0
O"
aHf298.15 " (282.302] kc.al/rnol
-191 .. 111
3800
3900
'0"
5} .. 614
0.01 cal/(mol K)
Lot""
41.... 3'11'
6 .. 167
6 .. 163
!.
S'ta.'te
6 .. 232
6.Z41
6~ 198
'1113 .. 6'4
lt3.439
Electronic Levels and ~uantum Weights
6 .. 230
1100
1.300
HOD
1500
"GI"
Grw " SS.SltS45

6Hf
FE+
GFW=55. 84645
~-----p~mm------~
'00
'.0
!='
( IDE A l
(IDEAL GAS)
21 .. 622
3l .. ~
33 .. 108
:41 .. 117
34",4'"
206~8S7
207 .. 121
20i .. J89
207 .. 64-3
126~U5
U2~172
'H .. 012
'3~O"
'U .. 09!
89 .. 08111
87 .. 081
-7 .. "9
-7 .. 113
-6 .. 1192
-6 .. 623
-6 .. 361
fa
bHf 29S (fe"',g) is obtained from lIHf O(Fe,g) by using IP(fe) with JANAr
fil<_~!__ ~_~paci ty
q}
ent:halpies (HO-Hhs) for re(g), re1-(g), and e-(g).
:::c
l:i1'1'1
and Entropy
The electronic energy levels are given in the compilation by Reader 4nd Sugar (l).
Although we have only li!ted the
1'1'1
....
ground state, the lowest fou!' excited s'tates. the highest observed excited state, and the ionization limit for Fe (g). all
The ohserved
Our calculations indicate that: for Fe +(g) the thermocheRlical functions are
The Gibbs enEl['8Y function is essentially unaffected up to 800(} K.
The
reported uncertainty in 3 298 is due to uncerta.inties in the gram fo:nnula weight and the fundamental constants. Extension of
these calculations above 8000 K may require consideration of the higher excited states and utilization of proper fill and
cut-off procedures (~).
References
1.
2.
JANAf Thermochemical Ta.bles: fe(g), 3-31-78; e-Cg), 3-31-77.

C. E. Moore, NSRDS-NBS 34 0970L
~,
J.
J, Reader and J. Sugar, J. Phys. Chern. Ref. Da'ta
4.
E. R. Cohen and B. N. Taylor. J. Phys. Chern. Ref. Data
5.
6.
H. H. Rosenstock, K. Dt"l!!.xl, B. W. Steiner, ilnd J. T. Herron. J. Phys. Chern. Ref. Data .. Suppl.
C. E. Moore, NSRDS-NBS 35, Vol. III, Reissu<!ed 1971.
7.
J.
353 0915>-
!,
663 (1973).
(977).
R. Downey, The Dow Chemical Company, Thermal Research, AfOSR-TR-78-096D, March. 1979.
-4.498
-4.. 329
- ... 166
- ... 009
-3 .. 857
-3 .. 7ll
-3 .. 569
-3 .. 432
-3 .. 300
-3",11Z
Marclr. 31, 1978
FE+
(')
IRON, U'NIN"EGATIVE ION (Fe -)
IRON,
(IDEAL
..
T, K
.. 961
' .. 968
4 .. 968
"l .. 538
-60 .. 160
.~.Ol'l
4Z .. 75Z
0 .. 506
91 .. 2:$ ..
19 .. 5J4.
4'5 .. 126
43 .. 120
1~OO3
'0 .. 572
16.1J2
4 .. 968
4 .. 968
4 .. 968
4 .. 968
.... 968
<\6 .. 0:U
H .. 532
4-6 .. 197
4>7.. 4>61
48.. 046
48 .. 56'"
4>3 .. 945
I.'"
"''''.. 3"
89.8.)'"
89 .. 041
88 .. 116
44 .. Tn
405 .. 082
2 .. "0
1 .... 031
fl .. " l
6' .. 00e
66 .. 668
64 .. "'''3
-'6 .. lI9
-14 .. 054
4 .. 968
n .. ~3
. ' .. 4.ll
noD
0\ ..
.... '968
49 .. 415
4'11 .. 813
1400
1500
4 .. '968
0\ .. 968
50 .. 2"1
'50 .. S!)
1600
4 .. 968
4 .. 968
4 .. 968
4 .. 968
4 .. %8
50 .. 904
noD
1800
1'900
2000
2100
2400
2500
4 .. 968
4 .. 968
4 .. 968
4 .. 968
4 .. 968
2600'
2100
2100
2900
lOOO
4.968
4 .. "'8
4 .. 968
4 .. 968
'It .. 968
1200
HOD
60 .. 3M
58 .. 468
-10 .. 994
-9.829
46 .. ft03
81 .. '"
80 .. 984
56 .. 616
54 .. 865
-1.994
46 .. 862
6~u8
53 .. 1S2
Ifh'\J64
80 .. 101
78 .. 912
fJ' .. 968
13 .. 515
J2 .. 41S
71 .. 31510 .. 216
69 .. 115
68 .. 015
66 .. U5
46 .. 021
41 .. 108
. , .. l-Vt
"'1 .. 569
41 .. 185
8 .. 45S
SZ .. 255
52 .. 486
52 .. 1'07
52 .. 918
47 .. 992
48 .. 191
8 .. 9SZ
48 .. 383
48 .. 568
"'8 .. 7"t6
7~461
1 .. 958
9 .. " 8
9 .. 945
1,0 .....42
10 .. 939
B .. 436
-Z3 .. '968
:U .. 168
3100
3800
1900
4000
~ .. %8
..... 963
.... '68
55 .. 201
55 .. 130
55...... 56
50 .. 316
50 .. 501
'}0 .. 623
50 .. 142
,}O .. 858
ueo
....
....
....
..... 968
4 .. 'iJ68
4 .. 968
"' .. 968
suo
.ZOO
4JOO
.500
HOO
.aoo
5000
5200
<
noD
5"'00
5500
511100
saoo
$900
""OO
4 .. 968
55 .. 069
..' .. 981
SO .. tl6
50 .. 2"
-] .. "'1]
-3 .. 209
-3 .. 024
-2 .. 85'1t
-Z .. 698
16~2:n
S. .. ')3
~ .. ,",I
-3 .. 636
40 .. 600
31 .. 0~
4 .. 968
4 .. 968
4 .. '68
4 .. '\'168
4 .. 9"
-3 .. S82
41 .. 593
60 .. 315
1l .. 9Z0
14> .. 416
1 .... 'U
15 .. 41.0
15 .. 90J
3400
3500
42 .. 6]1
.18 .. 1]8
<49 .. 100
4' .. 842
16 .... G4
16 .. 900
]9 .. 649
:n~867
-204 .. 614
39~G89
-25 .. 261
~1 .. 02:'
-2' . 928
42~988
IT ..
U .. S94
,..,?
46 .. 964
"'8 .. 97'1
18 .. :391
-29 .. 357
53 .. 064>
18 .. 388
19 .. U'"
19 .. 881
ZO .. )18
20 .. IM
-30 .. 069
-30 .. 189
-11 .. S20
-]Z .. 260
-l) .. OLO
57 .. 221
51 .. 325
61 .. " 6
63 .. 583
-33 .. 76'9
-30\ .. 539
-lS .. 319
-36 .. 110
-!6 .. 'llill
65~ 139
61 .. 911
10 .. 099
72 .. 302
74 .. 523
-1 .. 123
-3 .. 158
-) .. 192
-3 .. 225
-3 .. 2S1
-31 .. J22
-3I!I .. S+6
76 .. 761
79 .. 013
-3 .. 2&9
-3 .. 321
-)4;1 .. 380
-40 .. ZZ6
81 .. 282
-3 .. 352
831~566
-4l .. 082
85 .. 861
-3 .. 382
-3 .. 41.2
4~ .. 96b
51~OU
55 .. 579
55 ... 699
50 .. 912
51 .. 01113
51 .. 192
55 .. 930
56... 041
51 .. 298
51 ..... 02
"' .. '968
..... 968
0\ .. 968
4 .. 968
0\ .. 968
56.150
51 .. S04
Zl .. lTZ
5 ... 2:57
5.,.16t.Z
56 .. 464
'6..5'5
51 .. 60'"
21 .. 168
22 .. 16.'5
22 .. 862
21 .. 1')9
4 .. 968
4 .. 968
4 .. 968
4 .. 968
4 .. 968
56,,"61
5' .. 947
'7 .. 038
51 ... 986
52 .. 016
51 .. 16652: .. 253
J<ItO
.....
'l .
24 .. 352
24 .. 849
2'5 .. 346
25.841
lH .. 128
!U.. Z16
57 .. 302
57.. lIlI}
52 .. 424
52 .. '0'
5l .. 589
5Z .. 610
26 .. 339
26 .. 836
27 .. 313
Zl.UO
-42 .. 811
-oU .. l23
92. .. 161
-44 .. 62:1
95 .. 223
51 .. 411
52 .. 1It9
28.327
-4S~5",
9J~601
..... 968
4 .. 968
4 .. 9'8
4 .. 968
.,760
56 .. '"4
51 .. 102
51 .. 1,9
U .. 89J
.H .. SSS
-41 .. 950
.i~
FE-
Ii
10
4rS12
55* 133
U .. Ul
5[4
90~
The hea'!: of formation llHfO is calculated from an adopted electron affinity of Fe(g) of EA=O.2StO.2 eV (5.7651.4.61
kcallmol). This value has been recommended in the critical compil~tion by Hotop and Lineberger q) based on a N!-evalua'tion
of a semi-empirical extrapolation (Zollweg horizontal analysis J. Rosenstock et al. (V and Massey (~) reference <'Itddi-eiomll
extrapolation/interpolation <!!.nd calculational studies which yielded electron llff'ini ties in the range 0.1 - O. S6 eV.
The
and e-(g).
value is converted to a Mif2s8 value fot' Fe-Cg) hy including enthalpy differences (H -H 29S ' for Fe-'g>, feeg),
AHri98 (FIl'- '" Fe + e-) differs from a room-temperature threshold energy due to inclusion of these <antha1pies Bnd to
threshold effects discussed by Rosenstock e't al. (l.).

liHf~he should be changed by +1.481 kcal/mol i f it: is 'to be used in the
ion convention which excludes the enthalpy of the electron.
c...
l>
;Z
l>
."
-I
:J:

The ground state configuration for fe-(g) is given by Hotop and !..ineberger
q)
And Rosenstock et al.
(~).
The thermo-
dynamic functions of the negative ion are calculated using the recent. CODATA fundamental cons'tants (~) and assuming the
Lacking any experimental evidence llS to "the st:abi.lity of any excited states, we aS5utned
::tI
i1J:
fe-eel is /in ideal monatomic gas.

no st4hle excited states exist.
References
:J:
2.
3.
H. Hotop and W. C. Lineb-crger, J. Phys. Chem. Re.f. Dllta ~. 539 (1975).

H. H. Rosenstock, K. Draxl. B. W. Steiner, and J. T. Herron, J. Phy~. Chern. Ref. Data .. Supp.
H. S. W. Massey; "Negative Ions," 3r<l ed., Cambridge University Press, Cambridge. 1976.
4.
E. R. Cohen and B. N. Taylor, J. Phys. Chern. Ref. Dati'.!
1.
!...
i1J:
n
l>
(1977).
653 (1973).
;!
m
r
m
.sn.....
-2 .. 555
-z .. 518
-2 .. 589
-Z .. 611
-2: .. 684
-26 .. 597
-21 .. 273
-27 .. 960
-28 .. 65ft
5' .. 815
..... 9"
-'5 .. 584
-5 .. l64
'\.3 .. 115
61 .. ~15
S4.190
S4 .. 348
54 .. 500
'4.649
'4 .. 193
3100
3200
-1.260
-6 .. 621
-6 .. 060
" ' .. 8'\.6
12~42'
6z .. sn
-a.au
-4 .. 190
-4 .. 455
-4 .. 1S4
12 .. 926
11 .. 42)
U .. Ul
51.8S9
5~ .. G2J
'51 .. '500
49 .. 91]
48 .. 549
'\.1 .. 260
65 .. 815
64 .. 116
63 .. 675
"'8 .. 918
Ii
...
-12 .. 387
.5.741
46 .. 0,",
46 .. ))1
=.92.97 .t 11.6 ke:al/lllol
.
:: [91.893] keel/mol
Z98 lS
<....,-
fHfO
-26 .. '"
-22 .. :111
-18.852:
62 .. )48
Sl~205
53 .. 68'"
-3]..539
8 .... 129
83 .. 5""
82 .. 690
51 .. 489
51 .. 758
5l .. 011
H .. 1ZI
-o\:s .. "ll
3 .. 98+
4 .. 480
4 .. 9H
S .. 474
5 .. 911
49 .. 08449 .. 245
49 .. 401
4' .. 553
5300
:"
Z
3 ..... 07
81 .. .213
86 ... 078
51.. .116
,)600
Z~4.3
53.504
noD
9"
1 .. 9%
tJlf
Heat of Formation
8Z .. 58Z
:'"
92 .. 910
91 .. 882
4 ... 968
t.Hfo
S298.1S :: 112.557 :t 0.1 c41f(mo! K)
LoaKp
D .. 009
1100
1200
"""
Ground State Configuration IIr912
State
4Gt'
42.557
1000
::v
-l .. lftal
--
-60 .. 575
0.0
18
8"-11"_
Grw '" 55.84755
Electronic Levels and Juantum Weights
12 .. 639
'0.
18
-------~~------(G-.....l{f
S"
Cp'
'1 .. 19]
GFW-55.84755
0 .. 000
::r
FE-
(FE-)
42 .. 551
.a.
~
"'CI
GAS)
ION
.2:.557
::r
'<
!l'
UN!NEGAT!VE
(IDEAL GAS)
CO
CO
N
-2 .. 1.)0
-2 .. 774
-2 .. 811'
-2 .. 859
-2 .. 899
en
c::
"V
"V
-Z .. 939
-2 .. 977
-3 .. 015
r
m
i1J:
-.1 .. 052
-]~oae
;Z
-I
-31 .. "1
-] .. 470
-3 .. 499
-3 .. 527
-3 .. 555
Ksrc.h 31, l'i78
FE -
54
...
CO
Gil
Gil
Co)
Co)
1'1)
..
CD
~
"U
Co)
:::r
'<
PI
(')
:::r
iii
:l1:li
l!-
PYRRHOTITE
(CRVSTAl)
( FE o.n7 S )
-<
Ii
~
...
:"
Z
....
10
lID
N
T. "
'.0
~-----~~------Cpo
S"
-(C"-If'_lrr
'K"-W_
-MIt'
ACI"
LottKp
U .. 9S0
14 .. 605
1) .. 420
18 .. 2-44
14 .. 910
21 .. 3"
1" .. 532
15 .. 018
15 .. 985
U .. 890
24~400
17.lZ9
1.3 .. 280
26 .. 493
28 .. 2)8
29 .. TltO
31 .. 052
18 .. 322
19,,455
20 .. 516
21 .. 506
5 .. no
1 .. 026
8 .. 301
9 .. 5lt6
-39.116
-Zl .. "6
5 .. 211
22 .. \29
21 .. 300
10 .. 829
12.1,98
-39 .. 486
-]9 .. 589
-22.29:5
-20 .. 7)]
4 .. 430
3~ 176
24 .. 126
24.'918
25 .. 680
U~651
-19.31Z
-l9~
112
3~213
15 .. .202
16 ... &71
-38.955
-Jl.496
-17.635
-16.128
Z .. 753
Z~)50
26.419
27 .. 141
27.850
18 .. MJ5
20.. 6'57
-37 .. 911
-14.65oS
-l3.218
-11.11116
Z .. 002
1 .. 699
1 .. 415
INFINITe
55 .. 522
27 .. 810
18 .. 722
0 .. 000
6 .. 190
10.100
11 .. 922
0 .. 000
4"''11
10 .. 13)
14 .. 5n
INFiNiTE
23 .. 751
1'5 .. 569
14 .. 531
-2 .. 209
-1 .. 931
-1 .. 081
0 .. 000
"25 .. 41-12
-25 .. )89
-,25.308
-25.200
-25 .. 405
-25.. 450
-25.541
0 .. 022
1.. 291
2 .. 107
-25 .. 198
-25.543
U~6a8
-25 .. 570
-25 .. 693
-25 .. 659
-25.. 667
1 ..... 019
11 ... 119
4 .. )63
-25 .. 533
9~3"'6
-18 .. 9Q3
-25.664
-25.677
-26.8U
-25.35'9
12 .. 110
12.6400
1000
12 .. 4].0
1100
1.200
UOO
1400
1500
13 .. Z~
145130
11.no
32 .. 274
ll .. US
34 .. 62.8
35 .. 11'6
36.927
UOO
HOO
1800
18 .. 920
20 .. 580
2h'590
385097
39 .. 2:92
4Os5Z4
t4~9'O
Ut~060
22:c81,Z
-25 .. 668
-38.883
-37 .438
-36.625
:!:
O '"
-25.1.j
'1
0.1i kca.l/mol
~Hfh8. 15 ;:; _25.2 '1 0.4 ked/mol

6Ht30 '" 0.095 .t 0.02 kcal/mol
0.01 gibbs/mol
F EO. 8-77 S
...
8'298.15 :;" H.53

Ta '" 598 '1 3 K
Heat of fO:t"'Ilioation
The adopted value of 6Hfi98 is based on 'the calorl.me'tric determinat:ion of Stolyarova a.nd Bez:en
...
2
6Hf
FEO.877S
GFW-Sl.038
GFW '" 81. 038
(CRYSTAL)
PYRRHOTITE (Fe O .8nS)
III
-25 .. 412
8 .. 017
7.))8
reported VAlue refers to 298.15 1<.
assuming that their
This value carne from an average of eight detel'lll.ina.tions of AHr for Fe O. S77 S(c) ,. Zn(c) ...
znS(c) + 0.877 fe(d.

In the composition range y = 0.095 to 0.145, Bugli et a.l.
y8(O'" (l+y)Fell(l+y)S(c).
q)
<.t.> dete'l'mined AHr~33 ,. -14.4(y-O.02S)

AHren = -11l.1Sx + 0.36 kcall!:nol for
Using y '" x/{l-x} we calculate that
}ccal/mol for feS(c) +

(l-x)FeS(c) +- xS(O ..
Fel_xS(c) in this same composition range. Using x = 0.123 and auxiliary JANAF da.ta (~.>, we 'them calculate AHf296(Feo.S77S,c)
-22.1 kcal/mol hased on Bugli's data. The difference between this value of AHf
and that of Stolyarova and BeZll'len is
298
probably due to different morpbology of the products; Bugli et .al. state they Are uncertain as to the exact nature of their
Due to the complicated and kinetica.lly slow phase behavior of fc .
S, it appears they may not have obtained the
O 677
pure monoclinic product.
product.
6~15e
Hea t Capacity And Entropy

The adopted heat: capacities from 6-350 K tlrB based on our ",n",lysis of the Cpo dat", of Gronvold et: al. (~).
anomalies in 't:he Cpo c\J.rve. far which 't.here is no obvious expl4I1e.tion, \oI~r~ obset:'lIed near II and 30 K (~).
Two small
These lead to
entropy increments of 0.003 and 0.03 gibbs/mol. respectively. Since there are no measured Cpo or enthalpy ddta above 350 K.
the Cpo is estimated via the fOllowing procedure. Above TI!. Cpo is estu.ated as CpO(FeO.B17 S,c) = CpO{FeS,c) - 0,123 CpO(fe,d
using auxiliary JANAf data. (~),
Since the Tn t:ransition present in feS(c,troilited is not present in pyrrhotite of compo-
sition FeD .6775 (.!). the heat capacity is assuaed to be linea.r between 350 and 598 K where CPS98 is estimated via the procedure
outlined above. Mirone et a1. (~.> observed non-linear behavior for epe- of Fe 90 S from 513 to 593 K.
O
The value of 5
is derived from the appropriate integration of Cpo data. assuming
= 0.0007 gibbs/mol.
Phase Data
The mineral pyrrhotite has a composition range extending from. reS to Fe .
S ('\,Fe 7 S a ); the name tl'oilite is reserved for'
O e77
the stoichiometric reS composition. The data presented in 'this table refer to the iron poor composition limit which is found
to be Fe . enS below Te (.).
for stoichiometric FeS there are 3 crystalline polymorphs designated 0., 8, Y fX'O~, low to high
o
ternpercJ.tllI', where the a-a tratlsition is designated To; and the B-y transition is designated rs.
We retei;: 'this nomenclature for
FeD .e77S while recogniz:ing that the a phase aoes not exist for this composition.
pendent of composition so we tidopt the same values as for FeS(c, troilite)
(2).
Hirone et 81.
(2-'
found TS and llReo 'to be inde-
The transition at Loll K (Ted in reS was found
<'V.
to be non-existent in composi tions containing less iron than Fe . 95 S

$0 it will not be presen t
in FeD. 8775. The crystal
O
structure of rc .8nS is hexagonal above Ta while the stable form below T6 is monoclinic (..l). The conversion from hexagonal
O
to monoclinic when cooling through TB is kinetically slow and even annealing for several months may not he sufficient for
complete convel'sion
(.,I>.
References
1.
T. A. Stolya.rova a.nd N. 1. Bezmen, Russ. J. Phys, Chem .
2.
3.
...
330 (976).
G. Bugli, L. Abello and G. Pannetier. Bull. Soc. Chim. fl'. 497 (1972),
JANAF ThermocherniC.e\l Tables: FeS(c) 9-30~77; Fe(c) 3-31-65; SCt} 12-30-65.
4.
F. Gronvold, E. F. Westrum and C. Chou, J. Chern. Phys. ~. SiS (1959).
5.
6.
T. Hirone, S. Maeda,S. Chiba and N. Tsuya., J. Phys. Soc. Je.pan !~ soo (195"'L
Y. Gronvold. and H. HaI'aldsen, Acta Chern. Scand. ~, 1LI52 (1952) . .
7.
H. Nakazawa. and N. Morimoto, Mat. Res. Bull.
!t
31<5 (1971).
Sept. 30, 1917
FEO.EllS
(')
::::I:
S6
298
1;;
I'fI
,.~
TROILlTE (reS)
TROlLlTE
(CRYSTAL)
T. K
Cp.
o~ooo
100
Z.O
Z.B
6~H.
)00
400
500
..
GFW-S7.907
10.290
12.014
S'
INFnUfE
23.788
9~958
lS~461
-24 .. 371
-H .. 3S6
-24~ 168
11",62
0.022
1.577
-24.299
-24 .. '\>10
3.756
-ZJs905
-24 368
-,l4.ltOQ
-24.498
10.. 10$
20.131
5.576
1.(nO
8."2
-21 .. 1106
-37 .022
21.991
23.165
9.337
-31 .. 042
1l.Z36
-37 .. 24"
14.326
U.9ll
14 .. 098
3tt ..... Ol
llit.l.t"la
15.132
15.996
17~,}97
35.162
l1e0'l9
3tJ.Z'93
H.St7
LocICp
-l4'te405
-24 .. 155
-Hc)OO
:ash'
900
AGr
-1~96"
(1.294
11100
4111"
'Dn =
-1 .. 102
O.. OOD
2ls120
1it~294
tr-B"_
17 ~ 862
19.355
24.2<1;9
lS.2b2
26.217
21.123
12c664
l~~l"
15~6'98
n~3S1
-21 .. 611
-H.638
-HeHZ
-37.U6
-31' .. 140
-llt.6lD
-24. idO
-26.103
-lit. 131
-23.362
-,H .. 9S0
-20_523
INFINITE
n .. Z62
2 ....15-
11 .. 152
U,Ul
8 .. 911
1 .. 1]6,
'.1.31
6 .. 001
5~I06
-19~096
4 .. )61
) .. U'
1 .. 210
-17.693
l~J6,2
fS" 05 --- -18: i..Yif -- --~o ~j ~o ---- 'n:'f'-'fo- m- - - - -r9~ i g-- - -:"-ib-.-t;8i - - - - -: i 6: 3Y9- - - -- - -i;- j i j
1600
L 700
1800
19.99)
21 ~ 791
.21.812
41.919
43. Zlt3
4 ... 5,,5
28.826
29.636
30."26
2l~o,"
23.132
25. ""0
-36 .. 097
-H.65)
-)0\ .. 839
:l
0.01 gibbs/mol
dHf~ge.15 ::: -:24:30 :t 0.2 kca.l/aol

.6Hg o :: 1).398 :1 0.2' kcal/Xlol
n. ::
-l.~4Zl
Hs411
13~994!1
_....
-l~~Ul
14.411
14.954
llhH9
AHfO ::: -24.42 .t 0.2 kcal/.,l

S;98.15 "" 14.1j2
TbF. = 411 t :I k
598 t 3 .K
-2.250
lit .;.l7
21.155
l'i.398
31.2:84
32:.921
HOD
1200
1300
1400
-(G'-H"...)iT
OGOOO
4~ llS
14501\92
ld.896
12~111
GPW ::: 87.907
FES
(F E S)
---......----
(CRYSTAL)
-1"'.980
2 .. 0~
-ll~67T
1 .. 15'
-12 .0\06
1 .. 506
1~S3
l:.H8 c
0.095 t 0.02 kcal/mol
6Hn1 ::: 7.52 :t O,S kcal/mol
:t 3 l(
FE S
Heat of FOI"IMtion
The adopted tr.Hf 299 is -21.1. 30tO. 2 kcal/DlOl and is based on our third la.w 4n41ysis of ga.s phaae "251M2 equilibrium. da:ta. of
Addition.al atudies of 4. similar rU!i1:ure are reported by Hilla (!). The gas pha.ae equilihrium results a.N favored over
ca.lorimetric '!) and emf (! - !l) results beC4use of greater certainty in the. stoichiometry of the iron sulfide. Of the
q -
!).
caloriiDl!tric Nsults (!>. only thos8 of Ad4U!li and King (4Hfi9B = -2S.89:tO.1fl kcallmol) and the annealed sample of Ariya et 4l.
(6.Hfi98 = -210.4 kcallmoll a.re in reasonabl@ 4greemen't with the a.dopted value. Of the emf results, all refer to le8s than
stoichiom.etric composition re O. 9S S (~), Fe O . 9S S (.l OT' to impure sample, 97.5st1i (ll). AHf
hu been shown to v~ry
298
significantly as a function of stoichiometry (!1.) which is a result of the variation of 6H~o with composition '.!.V.
lIHr
Investigator
Rosenqvist (1)
Blaise (2) Turkdogan (3)
Alcock (It) McCabe (!)
Re4ction
Sudo (6)-
c
c
Method
H~S/Hl
"
Number of Points
11
equation
or
10
,"
A
A
A
B
emf
titration
emf
emf
tBased on third law ana.lysis
1
1
1
1
kcal/mol
2nd law
773 - 1257
923 - 10lJ3
91+3 - 1173
720 - 1261
1224 - 12&5
1048 - IlI'S
820 - 1257
298.15
298.15
29B .15
equation
B
B
Rau
Berner (9)
DeRanter-(lO)
DeRAntel' (YO)
Guldin (!ll
Tem2 Ranse ~ K
298
3!'d law
-19.1j0.tO.53
-19.R;hO.llf
-19.1;01:0.48
-39.6810.56
-39. iOtO.15
-19.SHO.29
-19.31.tO.20
-211 .Os
-17.89:t0.'-'1
-17 .87
-17 .'241:0. 39
-38.30
-33.7612.84
-11. 39:t2.IS
-l'Li+OtO.2J
-20.56
36.'-'45
.13
(A) Fe(d + S(c) .... FeS(c)
Drift
gibbs/mol
-l.Bt5:!:O.40
-1.S7
-2.031:0.36
-1.38
4.8112.3
-1. 95:t2 .01
0.09.t0.22
(B) Feed + 1125 (g) .... PeS{e}

2
'TI
-t
-2!t.tll.t.O.4
oo
-:lI.i.15iO.3
~24. 09
-20.55
-20.56
-21.02
and the enthalpy data
(356-l~aS
K) of Coughlin (~). The data o1lr-e difficult to merge smoothly because of the proximity of the a-8 transition at
Coughlin gives the composition of his sample as FeSl.02 and this introduces some uncertainty lit 'the higher temperatures.
1,111 K.
The value of 3 29B is obtained from the appropriate integration of Cp'" values assuming S7 '" 0.0028 gibbs/mol.
Phase Data
The mineral pyrrhotite has a. composition range extending from reS to fe O S7S S (Fe 7 S a ); the name troilite is reserved foI"
the stoichiometric reS com.position.
The phase dL4gra.m (~) of this system shows that the iron-rich limit of this phase
cOl."'N!sponds to stoiChiometric reS below .... 1370 K; above this tempet'cllture only an iron-deficient material exists so that
stoichiometric reS will melt incongruently.
There are two solid state phase tranSitions, both associated with electronic-magnetic phenomena. The adopted tempet'Ature
a-a
tr&.nsition is Itlll:3K (.!i).

Our analysis of the adop't.ed Cpo data yields 6Hn o " 0.398 kcal/mol. in view of the
uncertainties in this data we adopt an uncertainty of :to.2 kcal/mol in llHa Q The adapted temper'l!t:ure (Ta) of the B_y transition
eTa) of the
is 598!3 K (12) and our analysis of Coughlin's high ternpert!lture enthalpy data
(~)
yields bHBo "
O.095~O.02
kcal/lTI()1.
Melting Data
See FeS{l) ta.ble.
-;
ReferenclI!!s
1. '1'. Rosenqvist, J. Iron Steel Inst.
iii
:u
~
J
...
Sept. 3Q, 1911
!2l,
:I>
r-
;!
m
r1"1'1
sn
....
CD
CO
II.)
en
c::
1"1'1
1125 (1971).
C. L. McCabe, C. B. Alcock and R. G. Hudson, J. Metals !. 693 (1956).

K. SUdo. Sci. Rept. Res. Inst., Tohoku Univ., Ser. A!.. 312 (1950).
E, 1.i25 (1976).
K. C. Mills. "Thermodynamic Data for Inorganic Sulphides, Selenides and
-t
H. Rau. J. Phys. Chem. Solids
Tellurides~"
Butterworths. London, 1974.
A. Berner) Amer. J. Sci. ill. 773 (1967).

DeR.a.nter and R. Breckpot. BulL Soc. Chim. Belg. 1.!. 503 (1969).
T. Guldin and A. V. Buzhinskaya. J. Appl. Chem. U5SR:!l.. 2221 (1964).
Bugli, L. Abello a.nd G. Pannetier, Bull. Soc. Chim. f1::> 1497 (1972).
13.
r.
Gronvold.
lli.
J. P. Coughlin, J. Amer. Chern. Soc:. !l... 54115 (1950).

M. Hansen and K. Anderko. "Constitution of Binary Alloys." 2nd ed. McGraw-Hill. NeW' York. 1958.
IS.
1"1'1
Ii:
(;
:z:
31 (l954).
R.
C.
I.
G.
9.
10.
11.
12.
~...
!.Zi,
E. T. Turkdogan, Trans. AIME 21+2. 1665 (l968).

C: B. Alcock and F. D. Richardson. Nature l68~ 661 (l9S1).
8.
:x::
r-
3.
S.
6.
lJ
1"1'1
B. Blaise and A. Genty. C. R. Aca.d Sci.. Set"'. C
1.
1"1'1
Ii:
Ii:
2.
1+.
:x::
"U
"U
;J
:I>
~
-21<.30iO.6
-2Bt.3UO.2
-Zit.30t.O.S
-21<.26t.O.6
-ZIt.2UD.2

(g)
:z:
lIHf298 t
(C) Fe(c) + H S(g) .... FeS{c} + "2(g)

2
The adopted heat capacities are obtained by mll!!rging the Cpo data (7-31i5 K) of Gronvold et a1.
c:...
:I>
t. F. Wes trUll\ , Jr. and C. Chou,
J. Chem.. Phys.
1.
S2B (l959).
FES
jIiI
...
CO
Co)
U'I
F'Ill
::r
CD
t')
::r
IRON HONOSULFIDt (FeS)
It
:Ill
!!l-
I R0
( II
"
g
MONOSULFIDE
( FES )
UI D)
GFW-S7.907
FE S
~
....
::-"
Z
P
!'II
....lID
..
T, K
------~------
Cp'
O~OQO
.....
S"
6 .. in
10 .. 290
U .. 01+
15 .. )]419."2
'.0
'00
12 .. 111
Zl .. 120
17 .. 294
29 .. 221
100
14 .. Sl6
14 .. 294
noon]
1000
13 .. 996
1], .. 951
14 .. 098
1100
1200
14 .. 950
14 .. 950
Z. .
z.e
...
.OO
9 .. 490
-!G'-II"_lIT
iNFINITE
29 .. 163
ZOg'42
19 .. 79Z
.....
....-
"2 .. 250
-1 .. 967
-1 .. 102
0 .. 000
MIt'
-16 .. '."
-l(hS52
Acr
,en
-16 .. " '
-11 .. 111
-1.'
. "45
-U, .. 6U
-U .. Ul
-11 .. 6%
-16 .. 051
-19 .. )32
13 .. 205
10 .. 215
8 .. 450
5 .. 516
7.. 030
'~lt"2
9 .. 837
11 .. 236
-15 .. 818
l6g65'i'
31 .. 102
39 .. 116
23 .. 23,
24 .. 71.0
26 .. 101
27 .. 372
21 .. 5.0
-29 .. 161
-29.189
-29 .. ]90
-2.0 .. 001
-20 .. 68"
-22 .. 550
"'21 .. 121
-20 .....
6 .. ltS9
... 160
5 .. 275
4 .. 564
29 .. 62S
30*641
11 ~'97
lZ .. 693
14.. 188
-29 .. 156
-29 .. 875
-29 .. 651
-20 .. 009
-19.124
-11 .. 2)1
3 .. 975
3 .. 48)
3 .. 066
32 .. 530
0 .. 022
-15~953
7 .. 215
uoo
H~950
41 .. 163
U .. 464
43.661
1500
1.4~9'O
45~'OD
33 .. )152
111 .. 673
-29 .. 280'
-16.. 501
2 .. ""0'5
1600
"00
1100
"00
20'00
14 .. 950
14 .. 950
1" .. 9S0
1" .. 950
1.4 .. 950
0\6 .. 765
).4*140
20 .. 168
41 .. 611
<\S .. s;u~
49 .. 334
50 .. 101
-15 .. 662
14~9Z9
21 .. "]
35 .. '61
11 .. 027
2l .. 1S8
24 .. 651
2' .. 148
-29 .. .1.20
-29 .. 26,9
-29 .. 238
-:32 .. 895
-:U .. 9J4
-14 .. 120'
-U .. 91'1
-iZ .. 938
2 .. 139
1 .. 905
1 .. 696
1 .. 44'
1 .. 299
lUlD
2200
1.... 950
14 .. 950
14 .. 9S0
Ue9SO
14 .. 950
,O"':U
37 .. 667
27 .. 6043
51 .. 526
5.2 .. 191
5Z .. '21
U .. 4H
38 .. ,UZ
380081'2
39 .. 440
39 .. 981
29 .. 138
30..U3
}2 .. 121
3) .. 62)
-32 .. 910
-.)3 .. 0:33
-33 .. 091
-)J .. 156
-)) .. 221
-10 .. 1.33
-9 .. 111
-1 .. 120
-1.. 660
-6..'"
0 .. 971
0'00829
0 .. 69'
0 .. 571
14 .. '50
14.. 950
14 e9S0
14 .. 950
14e950
54 .. 023
~ .. '88
55 .. Ul
55 .. 656
'.163
40 .. 517
"1 .. 0ZT
41G5Z2
"2 .. 000
"2 .. 464
15 .. 11'
36 .. 613
n .. 101
39 .. 603
41 .. 09'
-U .. 30)
"" .. '29
0 .. 465
-)] .. 412
-)3 .. 565
-U,,'6
14e'SO
Ue950
"1 .. 9U
403 .. 350
403 .. nS
" .. UII
"Z .. 593
" .. 0"
"5 .. 58)
41 .. 011
41 .. 573
-.13 .. 166
-111'.299
-116.949
-lU.6O.
-H6 .. 2U
u .. 5S.
40\ .. 981
SO .. 06'
!,H .. 56)
53 .. 05,
-11.' . 952
""lU .. 6] 7
11' .. 26l
20 .. " .
15 .. .03
H.o5L ___.lbLt~Q ___ ~~~.J>JA9_____-!.t.._~'l! ______ JJ.!_tl~ ____ ,:~!.f.:Ult _____-..lt'Lt~" ______ i.!1J._t
....
........
2300
2500
2100
2'100
3000
.....
HOO
32
"
a14... ..e'"
950
....
14e'SO
51h'S3
ST .. U8
515588
58.. 034
S' .. 461
1<\ .. 950
14e"O
1 .... 950
"GII'
" .. 29.
59 .. 697
)400
)600
310e
360~359
44 .. 58'i
" ' .. )62
45 .. 734
-33.lI5
-U5.332
fES
-U .. SI'
0 .. :161
0 .. 264
0 .. U4
0 .. 090
-0 .. 14'
0 .. 010
-o .. 16J
-0 .. 405
"O .. 6J3
9 .. 141.
2;4 .. 641
by adding AHm and the enthalpy difference (Hi463 - Hiss>
Heat Capa.city and Entropy
(.v.
The heat capacity of liquid reS above an Assumed glass transition tempera:ture of 1050 K is tAken from lJaisburd and Zedina
Their constant value of Cp<l = 14.95 gibbs/mol is lower than Cpo = 17.8 gibbs/mol which we derive from the enthalpy' data of
Coughlin <.~). the la.tter value is b4sed on two points separated by only 9 1< while the results of Vaisburd and Zedina are quoted
a.s covering the ranke from the mp to 1723 K. The heat capacity below the glass transition is that of the crystal (!,).
The value of S298 is calculated from that of feS(c) hy adding llHmJ'l'm and the entropy difference (Si463 - S298) between
the crystal and liquid.
Melting Data
The adopted melting poin"t of 1"63.t3 K is taken from the phase diagrmn of Hansen and Anderko (~). The a.doptl!!d heat of
fusion, AHm<l '" 7.SUO.S kcal/mol. is from OUI" analysis of "the high temperature enthalpy data of Coughlin (.!L
References
9~30-77.
1.
JAMAr TherlllQChemical Tables:
2.
3.
S. E. Vaisburd and 1. N. Zedina, Russ. J. Phys. Chem. ~, 1156 (1971).

J. P. Coughlin, J. Am. Chem. Soc. Z!. 5445 Cl9S0).
".
l'I. Hansen and 1(. Anderko. "Constitution of Binary Alloys," 2nd ed . McGraw-Hill. New York. 19513.
feS(c)
:::c:
I~U7
~<lt .. <w;O
-] .. 316
-2 .. ]11
"1 .. 210
2 ....
6..Ul
q)
LooK.
INFiNITe
)7 .. 273
19.208
1) .. 280
3.. 1'56
19 .. 79)
20 .. '29
Zl .. n ..
&Hf298.lS ;: -16."5 :t 0.5 kcal/mol

AMmO;: 7.52 i 0.5 kcal/mol
'!'ne aaopted, value of .6Hf 2sB is calculated from. that of FeS(c)

between the crYStal and liquid.
1 .. 577
19 .. au
n~ln
S298.1S ::; 19.79 .t 0.1> gibbs/mol

Tan = 1463 t 3 1<
Heat of ForDL!ltion
-16 .. " "

-17 .. 0505
-11.. 511
-(6 ..
GFW = 87.907
(LIQUID)
~
~
,..
-0 .....
-1 .. 041
-l.,n.
-l .. U}
kpt. "', 1977
FES
(IDEAL GAS)
IRON HONOSULFIDE (PeS)
.0.
( IDE A L
T. "
100
GAS)
---~--~
-(G"-II"_lIT
Cp"
S"
0 .. 000
0 .. 000 iNFUnTIE
000
"..
U
.....
....
1000
UOO
1500
!7 ..l4S
61 .. 610
.0.115
60.. 71~
-1.645
000.'1'3
0.000
9 .. l"
6C~'''Z
60 .. 185
61 .. 154
61 .. 859
0 .. 011
0 .. 965
1 .. 928
2.891
3 .. 847
<1ft .. 797
5 .. 741
6 .. 619
6] .. S66
65 .. 71. b
il>T .. Ul
62.653
9.5)0
9 .. 466
9 .. 41.1
9 .. S
68.945
63 ... "9
64 .. 211
64 .. 9".1
6'5 .. 635
noo
2900
3000
..
:HOO
"'
II
ii
:III
,
l!t
51
<
....
:"
Z
' .. 241
9 .. 245
' .. 250
' .. 257
13 .. 205
1"' .. 016
n .. ,60
15 .. 447
: '.. 086
".011
68 .. 53.
16 .. 683
11 .. 244
77 .. 172
18.271
78 .. 745
69.024
69.492
,9.931
70 .. Ul
70 .. 110
H .. 191!J
19.625
10 .. 036
71 .. 161
71 .. 536
8Q .. 430
72 .. 244
72 .. 519
80 .. 808
66 .. .283
bth89"
61 .. 471
71 .. 896
12 .. 902
AIU"
INFINITE
"' .. ]31
"11'5 .. 7~
- .... 687
740.723
-54 .. 1'U
&7 ~833
74 ...)1
10.0)6
l!II1~ln
65-.,.57
-'J .... 31'Z

-)1.265-ZI.69,
66 .. 55'
85 .. 921
61 .. 412
51.270
52.021
72.,2418
'Fl .. 717
n .. us
7 .. 614
70 .. 228
8 .. 546
9 .... i5
10 .. 403
H .. ll'
69 .. 5-45
6'9 .. 197
UD8ll
68.438
12 .. 254
13 .. 178
H~ t02
68 .. 028
67 .. 309
66.769
lS~IJSO
61 .. 910
U, .. 6n
11 .. 191
16 .. 121
19 .. 646
U .. 313
60 .. 6089
60.060
u .. alb
20 .. 512
62D~O
S9 .. 4l5
58.784
56 .. !39
57 ... 89
56 .. 835
56 .. 116
14 .. 096
l1 .. 4'8
12 .. 4l5
l3 .. 352
l"~ 282
25 .. 212
1It~37Z
26~
144
5~.847
9 .. l65
9.214
9 .. 285
9.2'"
9.312
81 .. 1 T1
81 .. 521
81 .. 858
H .. llS
82~lM
73~8.I.1
82.S00
'9 .. 328
9.346
82 .. 805
81..102
73.5.1.8
'5 .. 513
49 .. 524
-\1 .. 013
-1 .. 111
-1.. 128
-(hi56
-5 .. 9Z1
-S .. 213
3:1 .. '17
31 .. " ,
29.3193
27.517
25 .. 688
-4 .. 592
23.893
-2 .. 4'1
-2 .. 198
-1. .. 937
2.2.1.25
lO.US
18.6131
16 .. 9'0
7 .. 395
7 .. 519
-0.521
-0 .. '00
Z7~01"8
28 .. 013
-29 u ::47
-29 4456
8 .. 404
-29 .. b13
-29 .. 895
10 .. 713
84.l01
84 .. 466
84.. 119
' .... '61
.'1..2'09
75 .. 642
3O~1!I3'"
TS .. s17
76~ 107
76 .. 331
31 .. 779
32.728
13 .. it80
34.635
-30 .. 124
-30 .. 359
-30 .. 600
4000
9 .. " 0
9 .. 470
9 .. 502
9.537
9 .. 574
9 .. 614
9 .. 656
9.701
85 .. 4<\6
16 .. 164
35.594
4200
4100
"15 ... ,78

,05
76 .. 973
71 .. 178
n .. 379
36 .. 558
31.526
"00
....
4600
.".,00
00
5000
....
5100
5)00
5400
5500
5600
5700
00
....
6000
9 .. 798
71 .. 576
:)9.475
-3Q .. 847
-31 .. 101
J.6 .. ~
-0.. 910
-31 .. 359
-31 .. 625
-11 .. 897
-32 .. l1ft
-JZ~ .. 58
17 .. 8"
19 .. 066
20.271
21 .. 491
22.71,4
-0 .. 952
0 .. 992
-1<0011
-100007
~1 .. 1O)
17 .. 769
"IIO~458
-32~'47
71 .. 959
41 .. ,"5
9 .. 960
10.018
10 .. 019
16~986
18~1 ...5
"'2.439
&1 .. 192
81 .. 195
78 .. 127
78 .. S01b
43 .".38
-3),,043
-33 .. ]45-33 .. 653
-33 .. 966
lO .. Ul
10 .. 204
10 .. 269
10 .. 336
10 .. 403
87 .. 595
87 .. 193
17.988
.... 180
1Q .. 412
8'.159
lO~5U
10 .. 682
.1.745
.... 9Z8
89.110
10.754
1119 .. 291
10~6U
"~Jll
18 .. 681
18 .. 856
1'9 .. 026
19 .. 19479 .. 35'9
1"9 .. !UZ
7'9.682
19 .. 840
79 .. 9'95
80 .. 149
45 .. 4-53
46 .. 411
41 .. 4-'441.. 524
"".561
50..605
51 .. 656
52.7U
53 .. 17a
" 850
~a .. S61
-0.618
-a.bl)
-0 .. 725
-0411.
-o .. 8ll
,6 .. 56"
16'On7
" .. ,",2
9 .. 616
ll .. 'U
1l .. U2
14 .. 287
15 .. *75
9 .. 9041
9.850
-10.700
-1 .. 485
-1 .. 109
-0 .. 9<\13
-0.,791,
-0 .. 651
28 e 951
29&&91
]8 .. 498
-2 .. 807
13~695
7S~154
86 .. tz9
16..:H9
-) .. 165
12 .. 086
10 .. <\9'1
8 .. 936
74 .. 640
74 .. 90L
9 .. 14!!11
-3 .. 569
~1.2"
83.389
16 .. 550
-+ .. 048
15.. 330
83.669
83.942
....
....
....
-22 .. 369
-17 .... 0
-1.... 212
-U .. O,26
-10 .. 291)
44 .. 128
U .. -U4
40 .. 119
:H .. 972
15 .. i8l
~h36b
75 .. 402
lAs K,
81 .. 401
"~612
-34.285
"']4- .. 611
-34.,,41
-35 .. 279
2) .. '""
25
.. 111.
26 .. 425
27 .. 611
2&.,925
30 .. 166
n.U3
J2.J21
)4.006
-;n~6.20
:U .. Z94
... )5.91&1
-)6 .. )21
-36 ... 1'9
-31 .. 043
16.5'5
.1 ... 192
40.500
-37 .. 41.1.
41 .. 120
:n.183
6Hf~
76.3 .t 3.5 ked/mol
= 88. q.
-0 .. 8b7
-l~ue
:I
87.907
3.9 kca.l/lllllOl
A.af~98.1!i ::: 8a.S .t 3.9 kca.l/lIIlOl
:: [SO.S .t 3.0) gibbs/mol

298 15
-1
!;.i~
18~615
...... on
fES
81 .. 401
.... Ill
.... 189
9 ... 1)
)600
:3100
1800
::r
9 .. Z41
9 .. 231
' .. 2"
'.2:36
10 .. 214
71 .. )25
1Z .. ]1.4
- -
9s388
]300
3.00
)500
(')
' .. 2:55
9 .. 238
2600
2700
"::r
~
,.Z13
' .. 261
2100
2200
HOD
HOD
2500
' .. :1)1
9.',"
....
2000
1'\11
9 .. 599
' .. 644
9 .. 247
1100
1800
-2.143
n .. 943
600
TOO
11"-_
7 .. 12)
9 .. 394
9.217
......""
,.,..
200
DO ::
FeS
(F ES)
GFW-S7.907
AONOSULFIDE
Grv
[0]
[9J
-1
!i~
[20481.9]
[9J
[30716.2]
[5]
(1+36.2]
[7J
[21462.2J
[9J
[zHl&57.a)
[7]
[738.9]
[5J
[21699.9]
[7]
[ScasS."')
[9]
[932.4]
[3]
[5J
[311812.f.I.)
[lJ
lI.i
I!.i
!oil cm-
Ili
[1027.3]
[lJ
[21857.2]
[24558.8]
U1]
[35803.7)
[5]
[l9q04.8]
[5]
[24940.9]
[9J
[40999.9]
[5]
[20688.4]
[3J
[25142.1.1]
[7]
[4'2896.9]
[7]
(21208.5)
ell
[3008S.8)
[1J
(1l-914E!.O]
ell
[20051.1]
[13J
[30356.:2)
[13J
[49576.9)
['J
(20300.8)
[11]
[30725.8]
[3]
(501.j.12.3]
[5]
we '" 550 cm-
wexe :: [2.8] em-I

Ile :: [0.0012) cm- l
Be ::. [0.198] cm- l
c...
)10
)10
"n
....
::E:
a :: 1
re :: [2.05]
::Ill
Heat: of Form.ation
Drowart et. al. (,!) used a modified Knudsen cell and a mass spectrometric technique to S'tudy "the equilibrium FeSCg} + lineg)
::. I1nS(g) + Fe(g). We adop1: a value of Do ::. 76.3.t3.S kcalfmol based on their third law andysis of this equilibriUftl.. With
auxiliary JANAF data '!) this yieldS A!ff298 ::: 88.613.9 ked/mol. 'l'revedi (,11 studied the absorption spec1:rum of FeS (lltd
det:ermined DO ;' 93 kcal/mol from the onset of continuous absorption. due to photodissocia:tion. This. VAlue is likely to be too
high in view of the experimental difficulties in determining "the exact position of 'the onset of continuous absorption.
Complications arise because of bdCkground emission from the furnace. Marquardt and Berkowitz (::) determined aft upper lirait of
1
Do <: 77 kcal/mol by massspectrometric meAsurements. These results may be biased since they used", :: lIol2 cmfor the
vibrational frequency of FeS in determining their free energy funC1:ions. A Birge-Sponer elrtI'apolation of the vibrational data
to determine DO is not meaningful since DeVore and Franzen (~.> used the reverse procedure to arrive dt the reported value of
wexe'
i:I:
(;
)10
r-
~
IIlII
as well as the ground st4te, 4re unknown. As a result, the electronic states are estimated to be identical to those of the
re 2 + ion (~) following the procedure of Brewer and Rosenblatt: (?) for the transition metal oxides. As stated by Brewer and
Rosenblatt: (1.), this procedure usually overestimates the contribution of electronic states. Nevertheless; it appears to be
the best method available. The uncertainty assigned to S29S is based mainly on the uncertainties in this approximation since
1
the presence of the sulfide ion will undoubt:edly alter the electronic structure of the iron ion. Le ....els abo .... e 50,000 cm- are
CD
N
not included since they have .!i. negligible effect on the thermodynamic properties. The vibrational constants are taken from a
study of the R14trix isolation spectrum by DeVore and Franzen (~.>. The rotational cons'tants are eatima;ed based on an oxidesulfide correlation due to Barrow and Cousins (!), rreS = 0.237 + 1.116 rYeO' The value l'reO ::. 1.626 A is taken from Suchard
(!).
The value of Ile is estimated assuming a Horse potential function using the expN!ssion given by Herzberg (!.9..).
References
Drowart~ A.
!!.,
JAMAr Thermochemical Tables: fe{s,c) 3-31-65; sec) 12-31-65. S(g) 6-30-71.

H. Trevedi. ?roc. Acad. Sci. United Provinces Agra Oudh, India ~. 34 (1935).
4.
J. R. Marquardt and J. Berkowitz, J. Cheat. Phys.
!2..
-1.322
-1 .. 3500
-1 .. n6
-1 .. 402
5.
'1'. C. DeVore and
1..
6.
7.
"1 .. 428
-1 .. 452
-1 .. 477
-1.500
-1 .. 5Z)
8.
C. E. Hoore, U. S. N'a"t. Bur. Stand . eire. 1J.67, Vol. 2, 1952.

L. Brewer and G. H. Rosenblatt, in "Advances in High Temperature Chemistry," L. Eyring, ed., Vol. 2, Academic Press, New
York, 1969.
R. r. Barrow and C. Cousins. in "Advances in High Temperature Chemistry," L. Eyring, ed. ~ Vol. 4. Academic ?roese. New York.
1971.
S. N. SuchaI'd, "Spectroscopic Datll." Vol. 1, Plenum Press, New 'fork, 1975.
G. Herzberg, "Spectra of Diatomic Molecules," Second Edition, Van Nostrand. New 'fork, 1950. p- 108.
9.
10.
Pattoret. and S. SllIOes, Proc. Brit. Ceram. Soc.
H. F. Franzen, High Temp. Sci.
....CD
en
c::
"U
"U
rm
i:I:
m
Z
J.
~le294
rm
!P
2.
3.
-1 .. 234
-1.264
Heat Cap4city and Entropy

1
With the exception of the observance of one excited sta.te at 17992 cm- l with a vibrational spacing of "'497 cm- by DeVore
and Franzen (). there is no information on the electronic spectrum of FeS(g). The identity and quantum. weight of this state,
1.
-1 .. 171
-1.20)
i:I:
67 (1967).
....
283 (1983).
220 (1975,).
Sept. 30, 1971
FE S
::....
jI3
....
IN
CIt
....~
:"
:z
...
HARCASITE (FeS )
2
" ARC A SIT .E

(CRYSTAL)
T. K
...
,00
ZOO
n.
TOO
'00.
"00
....
lZ"
UOO
-------~~----~
Cp
S"
-(C"-lraollT
0 .. 000
4 .. 605
H .. H1
14 .. 912
140~9'1
l!) .. 5)Z
LJ .. 31S
11 .. 822
U .. )~
U .. 80Z
19 .. 292
19 .. 781
ZO .. Z'J'O
20 .. 1'60
21 .. 250
Zl .. HO
( FE S2 )
GFW-119.967
0 .. 000
1 .. '11
["if I III IT
11""-11"_
M Il"
acr
.... Ko
-2 .. 3)1
-)9 .. 1~8
-39 .. Ha
-38 .. 81'1
INFiNITE
967
-35 .. 167
.,1,.107
Zl .. 359
.ft .
U .. l n
lZea".
net'"
-2 ....n!
"""
-J
0 .. 000
12~9"
12 .. n4&
11 .. '06
Zl .. Z90
14-.. 617
0 .. Ol8
1 .. 609
] .. 30'
-U .. ZU
-U .. 104
-36..ne
-:J5 .. 0U
ll.US
19 .. 85'"
15 .. .106
-3! .. 5U
-11 .. 91;.)
-.)2 .. 61'0
12s214t
9 .. 973
8 .. 925
-215 .. 4120
-2) .. 372
6 .. 80ot
240 .... "2

Zl .. Z80
29 .. 713
12 .. 016
lot. .. Ol1
13 .. 413
16 .. 0'3
H .. "61
lIean
20 .. 118
21 .. 415
:J'5~
912
31 .. 1'66
22 .. 'F08
2) .. 889
39."7
41..040
25 .. 022
26.110
ll. Hf
lIHf
S298.15 = 1"2.87 .t 0.03 gibbs/mol
-]9 .. 41.2
-)9.. 111
-<\0 .. 000
'~JOO
(CRYSTAL)
S2
ZJ .. l51
GFW :; 119.967
-40 .. ooJ
' .. 061
-42 .. 18'
6 .. 813
-4]~168
... 740
10 .. 645
lZ .. 599
-69 .. '89
-&9 .. US
14 .. 601
16 .. 653
11 .. 753
-'FO.Hl6
-l'O .. lO9
20 .. 903
-6',,'Z9
-69"loIIIt2
-69.447
-:n .. .1U
-.H .. .101'
-18 .. 6"
-U .. OlO
-9 .. 35)
-4. lUi
8 ::
-39.1 t. O.S ked/mel
::: ~ItO.O
2s9 15
FE
S2
O.S kcalflllOl
Heat of forJD4tion
Based on highly accurate adiabatic-shield calorimetry measurements. Gronvold and West:rWll (l) reported that the heat of
'transfoI'l'Mtion of IMrc4site to pyrite is -lo05xO.OS keal/mol at 700 K. The adopted value of I1Hf
is selected to reproduce
298
this heat of reaction within the reported uncertainty,
Lipin et 011.1. (2). based on combustion calorimetry. reported a. value of
-5.6 kcallmol for the marc4site-pyritll!l transformation at 298.15 K. Du; to the state of the art in combustion calorillietry at the
time of this measurement and uncerta.inty in the products (oxides of sulfur), this value must have a high uncertainty and is
given no weight in our selection process.
Heat capacity and En~
The adopted heat capacities of llI4rcasite are based on our analysis of the Cpo measurements (6 _ 700 K) of Gronvold and
Westrum (!..). Vdlues above 700 K are extrapola.ted assuming Cpo (marcasite) :: Cpo (pyrite) '" 0,075 gibbS/mol.
The adopted value of S298 is obtained ft'Om the appropriate integration of the adopted Cpo data assuming
06 = o. oooa
S6,
gibbs/mol.
5 .. 10'
l .. T15
2.5531
1.512
0.7)6
Phase D4ta
~site has an orthorhombic structure. v 12 :: f'nlMl, and exists 4S stoichiometric feS:! within the limits of experimental
h
error (~). Marcasite is known to be metastable with respect to the other known FeS polYMOrph, cubic pyrite, above 673 K (Vi
Z
the JAMAr Thermochemical Tables (~) indicate it '101111 also be llIet4stable below 613 K. The marcasite to pyrite transform4'tion is
kinetically slow at low temperatureS and this accounts for the persistence of marcasite in nature. KjekshuS and Rakk.e (~.>
found no conversion to pyrite using he4t treatments at 573 K for periods up to 14 months. At 673 K tho!! conversion to pyrite
is complete in 4 1lI0ntns and is even more rapid
1 hour) at 973 K (~).
complete bt!:fore the pyrite decomposition temperature of 1016 K is reached
Indications are that the conversion to pyrite will be
l;;
References
1.
r. Gronvold and E. r. Westrum, J. Chem. Therlllodyn. !, 1039 (1976).
2.
S. v. Lipin. v. S. Uskovand V. R. J<lokwtn, Zhur. Prikl. lOlim.. ll. loll (1942).
3.
4.
5.
rn
rn
---t
G. Kullerud and H. S. Yoder, teon. Geol. ~. 533 (1959).

JANAF Thermochem.ical Tables: feS (c,pyrite) 9-30-77.
2
A. Kjekshus and T. R18Jdce. Acta Chern. Scand. Ser. A AlS. Iiq3 (1975).
Sept. 30, 1977
l>
F.S 2
::I:
(~).
PYRITE
Mlf8
( fES 2 l
(CRYSTAL>
FES2
Cp'
0 .. 000
lOll
4 .. 412
u.us
n.
.......
'"
-...
0
6DO
100
100
1.4 ..... '
.....
r
Ir'-w..
AlII"
-1.Ja.
-Z .. 116
-1 .. :124
0 .. 000
~O .. Ul
-40 .. ~24
7 .. )03
12 .. 647
lJ .. 4'1
13 ... U
1.2 .. "7
12 .. 13'1
u .....
0 .. 021
11 .. Z5'
U .. Z53
1.. 602
290
-," ..005
-42 .. 255
-43 .. 120
5.040
.... 39
1.688
-0 .. 112
.... 4 ...01
-70 .. '41
21 .. 021
14 .. 44Z
U .. T60
11 .. 2:)8
1.... 121
J4. .. Zl.O
26......
29.. 4'1
U .. lU
11 .. "1
U~lll
-40 .. .,.0
-41 .. 000
AGI"
..... kp
-4>0.. 121
iNFINITE
-19 .......
11.017
-J'
. 120
-U .. Z56
-:58.2"
U .. 1. .
ZI.CJ42
....
20 .. 195
20 .. 685
1.500
UoOl1'
1-
,Zl .. 66"
35 .. 616
1l' .. 4U
)9.. 01"
",,0 .. 616
22 .. Ul
23 .. 606
24 .. J])
2' .. 116
III:
...
41.0
:!:
FE S 2
O.S kcal/mol
n'."l
-)4.,,3.'
-52 .. 76'
12 .. 525
lO .. ZJl
-17 ..
14<.. SU
16 .. '10
1&"'63
zo.sos
-71 .. 271
-1'1 .. 292
-10 .. 9]2
-10 .. '45
-19.)92
-14 .... 0
-,.,"
-'5 .. )02
The adopt-ed value of 6Hf~9B ::- -41.0tO .5 kcallmol is based on our third lav analyais of the equilibrium da:ta of Toulmin and
Barton (!>. These authorlll made corrections for the changing stoichiometry of pyrrhotite as a function of temperature :Ln the
pyrrhotite-pyrite equilibrium, and aleo accounted for the changing activity of pyrrhotite aa A function of temperature and
stoichiometry. Theae correctione: have not been applied to our analysis of the reat of the equilibrium data shown below.
bRr~9B' Koc81/JllOl
21' .. ''''
"'6-
2D .. :JO
-U .. 90D
-n .. "'
9 .. 142
f~~~---/;:~~l-----li:;l;----il:;~~------l';~~l----~{~-:t;~-----~lt:{:{-------t~l!;
11 . .
Mltt9S.15
119.96'1
Heat of Formation
IraoI/IOoI
1.. 6.'
U .. ,U5
17 .. 218
12.65 i: 0.03 gibba/1lO1

1016 :I:: 2 K (P :t: 10 a:tIt)
R
-1i0.1 :I:: O.S kcal/1DOl
Tel:: [906 K1 (P ;: 1 ata 8 )

2
-(C"-II'...l/T
INFINITE
Shs.15
Td
GFW-119.967
~~
T. II:
GF'W
(cnS'tAI.)
PYJt.IT'E (F.8 2 '
Reaction
Method
Investigator
Toultrln q)
DeRudder (!)
Ugai (!)
DeRanter (.a!)
Range, K
electl'UJIl-tarnish
manometric
gravimetric
3rd t..ew
gibbs/mol
kcal/mol
1,t
-71.71tO.l2
-32.47:tL27
-71.89tO.16
-27.74:1:0,43
-26. Bl.:tO.93
-36.00
-28.16:t.0.26
-23.04:1:0.63
-0.15.tO.15
5.1711.38
-10.28
IILOtO.S
43.2:t.0.6
-16.70
,,,
emf
923 - 1016
298.15
em[
597 -
dew point
869 - 1030
3 .. 151
2 .. 6141 .. 611
Schneeberg (~)
Rosenqvi&t ()
OeUS
t Point 4t 1009 K rejected by s'tAtistical test.
- aMl i98
598 - 1016
873 -
Drift
.. of points
equation
711
-28.98:1:1.10
-31<.03U.22
"
36.0
42.3:1:1.0
1.26.11.68
6.35H.2'9
!.oJ.6tO.S
1<3.5iO.7
iii:
:E:
(,,:::1)
of pyrrhotite remain unchanged.
Phase Data
:I
rn
!b
P. Toul.min and P. B. Barton, Geoochim, Cosmochim. Acta
2.
F. DeRudder, Bull. Soc. Chim. Fr.
3.
Y.
C.
E.
T.
S.
6.
~.
II.)
en
c::
."
."
r
rn
iii:
rn
ll.
6~l
10.
H.
JANAf Thermochem.ical Tables:
E.
E.
J.
H.
....
(1964).
1225 (1S30).
A. Ugai, V. Z. Anokhin, A. N. Prokin and V. R. Pshestanchik. bv. Akad. Nauk SSSR. Neorg. Mate.r.
DeRanter and R. Breckpot. Bull. Soc. Chim. Belg. 1.!, 503 (1969>P. Schneeberg. Econ. Geo1. ,.!. 507 (1973).
Roaenqviat, J. Iron Steel Inst. (London) 176. 37 (1957).
r. Gronvold and
F. Gronll'old and
J. P. Coughlin,
G, Kullerud and
7.
a.
9.
....
z:
1.
140
Sept. 30, 1911
The adopted value of S298 is obtained from the appropriate integration of the adopted Cpo ddta ,usuming St6 = 0.0007
gibbs/mol.
Decomposition Data
Pyrite melts incongruently to pyrrhotite, a liquid whose composition is '\oreS" (2). and vapor at 1016:t2 K at the vapor
presSW'e of the system, .... 10 atm (!. !E.). Assuming the vapor to be composed only of S2(g). we calculate (~) ;! decomposition
temperature of 906 Kat 1 atm for the process 2.3263 FeS (pyrite) .... S2(g} + 2.6525 Fe .
S(C).
2
O S77
...
~r
;!
:"
iii:
Coughlin (~.>.
extrapolated.
based on our analysis of the calorimetrically measured values of Gronvold and Westrwn,
At higher temperAtures the Cpo values /Ire based on our 4.nalysi& of the enthalpy data of
1.1.05 - 9S0 K, which merges slRoothly with the Cpo data of Gronvold and Westrum.
Values a.bove 980 K are
4N
~e haa /I cubic structure. T~ = Pa3. and exists as stoichiometric FeS 2 within the lifllits of experimental error <!Q.).
The other known FeS polymorph is orthorhombic JI'l4I'casite which is known to be metastable wi"th respect to pyrite a.bove 673 1<
2
(.!!); the JANAF Thermochemic4l Tables ell) indicate that pyri"te will also be the stable form below 613 K.
~
:-
rn
Il - 34& K (1.) and 3!1I - 688 1< (~.>.
The adopted values of Cpo
::a
rn
(C) Fe(c) + 2S(c) + FeS (c.pyrite)

2
as if the composition (FeO.enS) o!lSld activity
48
:""
....
:E:
(')
The value reported by DeRanter (~) is biased since FeS is a semiconductor and DeRanter acknowledged that semiconductors
2
lead to incorrect results in his emf technique. The other values are believed to be biased because the equilibrium is treAted
:II
Co.
(A) Fe(c) + S2(g) + FeS (c.pyrite)

2
(B) 1.14 Fe
S(c) + O.43S (g) .... FeS (c. pyrite}
O B77
,..z:
,..-n
1..
250 (l97").
F. Westrum, Inorg. Chem. !, 36 (1962).

r. Wes'tl"UJn. J. Chem. Thermodyn. !. 1039 (1976).
Amer. Chem. Soc. 21. 541<5 (1950).
S. Yoder. Econ. Geol. ~, 533 (1959).
FeS 2 (c.marca.site) 9-30-17; Fe . 917 S(c} 9-30_77.
O
FES2
j4
...
CD
:=
f8
II.)
..
CD
~
'a
:::r
<
!i"
HYDROGEN, MONATOMIC
if
3
:lEI
CD
:'"
HYDROGEN"
( IDE A L
CI
a
II'
T.'1<
100
laO
-<
..&
:"
Z
....
II)
"8
MONATOHIC
GAS)
Cp
o~ooo
Q~OOO
968
2l~96lt
25.408
1j..968
27~39Z
----
lPoiFINITE
31..808
27 ~e4b
27 .. 392
27.4ZZ
27.392
4 .. fi68
28 .. 8512
4 .. 968
29.960
27 .. 581
21.955
600
100
BOO
900
lOOO
4 .. 968
4 .. 966
4 .. 968
4 .. 968
"'.968
3Q.866
HOC
1200
1300
1400
4~968
33.877
4~968
14~309
~,,968
3-4~
lsec
1bOO
17DC
1800
1900
2000
4.%8
4.968
4.<;68
4.968
4.968
4 .. 966
oft.'il68
31 .. 632
12.295
.32 .. 880
33 .. 404
707
35.0"5
35~416
35~
139
36.040
36~3Z4
16.5'92
36.M1
S298.15 '" 27.392
HO-H....
"""'"HI"mo'
Sl.634
SO.718
fo9.7io
,,8.588
00009
0 .. 5106
1 0 003
52 .. 105
52.255
52 .. 402
108.566
41.3MI
46.124
-35 .. 380
-259878
-20 .. 160
l .. 500
44.854
43.560
42.2,,"5
40.'9\3
39 .. 564
-16 .. 338
-130600
-U.S41
-9.935
-S.M7
38~203
-7.'590
-6.707
28 .. 367
28 .. 780
29 .. 179
2\).558
29.911
2 .. 493
2 .. 990
3 .. 487
52 .. 549
52 .. 695
S2.839
52 .. 980
53 .. l18
30.256
30.516.
30 .. 816
:31 .. 165
31 .. 437
3.95"
4.480
4.Cjl1
5.oIII71t
5.971
'53.252
'53c.HU
534504
53.b21
53.736
3l.6'i16
31 .. 943
32.179
32.404
32.620
6.~66
6.964
1.461
7.9'5,8
8.455
53.8lt5
5349108
510.0<106
SIt.140
5 I h.2Z'f
32.827
33.02&
H.218
'5010.396
.H.4az
d.952
9.448
9 .. 94')
lO~442
S+~.s41
3l~S80
10."9)9
54.611
n~75Z
33 .. 919
H.080
]"'.236
34.387
1l.416
U.932
12.429
12:.926
13.423
54.7-'18
54 .. 808
51t.866
54.921
34.534
3-4 .. 617
34.816
)4.951
35.08.3
13.920
54.913
14."16
lih913
15 .. 410
15.907
~!).023
55.194
1 .. 996
"".315
38 .. 151
38.338
3i1 .. 519
3100
)ZOO
3300
3400
3500
4.968
4.968
4.968
4.968
4.968
39.024
3600
HOD
3800
3"900
4000
4.Ii(l8
4 .. 968
39.161
39.903
40 .. 036
40 .. 165
40 .. 291
35.211
16 .. 404
35.336
35 .. 458
35 .. 577
35.693
16~900
55~ZH
17~391
55 .. 268
55.301
40.~ 13
40 .. 533
"Oc65a
"'O .. 7blt
"'0.81b
35.807
35.918
36.026
36.133
36 .. 2.37
18.888
19.38-4
19.881
ZO~ 378
20.815-
559360
55.386
S5&'tlQ
55- .. 432
55 .. 451
",o .. 985
36 .. 339
36 .. 439
36.531
36 .. 633
]6 .. 728
21.372
21.868
22.862
23.359
36 .. 820
36 .. 911
:n .. OOO
37 .. Q88
31.114
2<\> .. 849
25 .. 34b
2'5.843
~LOO
~200
4300
4400
4500
4~%8
4~968
4~968
4~968
4 .. %8
4.968
"'~968
~ ..
968
38.662
39.182
39 .. 335
39.4S3
39.627
4600
"100
48<:0
4900
5000
4 .. 968
4 .. 1j68
4.968
4 .. 968
4.968
S100
5200
4.968
4 .. %8
4.968
"-.968
4.968
41~ 594
41 ~689
41 .. 182
'&1 .. 873
5600
5100
4~968
41 .. '962
"~968
58 . .
4 .. 968
4 .. 968
4.968
U .. 050
"2 .. 131
5300
5400
5500
5900
6000
41 .. 092
"1 .. PH
"'lc2~9
"tl~199
41~4'98
42 .. 222
42 .. 305
37 .. 259
31.342
31 .. 0lil24
n~505
37.584
INFlf>iITE
-llO.913
-5<\.]27
-35.6t6
51.634
H~l12.
-\ .. 968
4.968
4 .. 968
1t.966
".968
39.693
.... K.
'51 .. 947
52.103
2600
2100
2800
2900
3000
31.542
31.15)
37.95b
l>Gr
-1.~&I.
4 .. 968
4.968
4 .. 966
It~ 968
1,..966
37~3Z1
.t
= L0079
51.6310 .1 0.001 kcallmol

: : 5Z .103 J: 0.001 kcalimol
0.004 gibbs/m.ol
17 .894
18.391
22.365
23~e55
2<\~
352
26 .. 339
26~836
27.333
21 .. 630
28 .. 327
S4~"13
5h68~
55.011)
5~.lH
55ol5)
55~331
16~
829
35~"4
3"~O51
32.649
31.239
-5.~'j9
-5.315
-".151
2'i1~823
-oft.261
-l.SH
28.401
2b.l:HIt
25.510-2
-3.1t46
-3.103
-2.791
21t.l0b
22 .. 665
ll.221
1ge 774
18.324
-2.509
-2.252
-2.01b
~
~801
-1.602
-1.418
16 9 871
159415
13.957
12."97
119035
-1.248
-1.089
-0.942
9.572
fjei06
b.639
5.171
3.701
-0.675
-0.554
-0.-1040
-0.332
-0.231
2.231
0.159
O.7l4
-2.188
-3.662
-0.U5
-0.0"5G.. 041
0 .. 123
0 .. 200
-0.804
-5.138
-6 .. 613
0.274
~8.0"90
0.411
-9.561
-11 .. 045
O~41S
55.469
55.484
'55.496
55.510
5S.'H9
-12 .. 522
-!"toO 001
-15 .. U9
-16.958
-180437
O~S95
55.521'
'5S.SH
55 .. 536
SSa54l
5'5.54)
-19.916
-21a395
-220875
-24 .. 354
-2 S. 834
55 .. 54)
55.S42
55.540
'55.531
55.511
S"tate
-Os984
-0 .. 486
00000
2100
2200
2300
2400
2500
37.090
Grw
(IDEAL GAS)
Electronic Level and QuantU1ll Weisht
-(G"-Irxn)rr
S"
4.968
.It.t,l68
'00
.00
.00
(H)
GFW=1.OO79
.----_....
on
Ground State Configuration 2S1/2
-.27 .. 313
-28.793
-30.212
-H.752
-3].2"32
Hear of
CJn-
&i
0.00
2S1I2
Fo~tion
tr.Hf" is the value a.dopted by the COllilliittec on Data for Science and Technology (CODATA) of the In'ternational Council of
q). The adopted value for ll.Hf 29S (H,g} was derived using DO(H 2 ) .:: 3611S.3l"l CIl- 1 (lG3.267!:O.003 kc.sllmol)
from Het'zberg (~) and .auxiliary data from HZ (~).
Scientific Unions
Earli~l;"' experimental values for D'Q(H 2 ) were obtained by Herz.be.rg and Monfils (36113.0.10.3 em-I, ~) and Beutler
,.2.). 1<010s and Wolnie.wicz (~) calculated the adiabatic dissociation energy of H , corrected for relativi.stic
(36116t6 em- I
and radiative effects, to be 36117.4 cm- l

The electronic levels for H(g) are given in the compilAtion hy Moore (l). Our calculations indicate tnat: the inclusion of
levels through n ::: U has no effect on the thermodynamic functions to 6000 K. This is a. resul"t of the high energy of these
levels; the first excited state lies at 82258 em-I above the ground state. Since 'the inclusion of these upper levels has no
effect on the thermodynamic functions (to 6000 K) we list only the ground state. The reported uncertainty in 5 298 is due to
uncertainties in the gl'aJJl. formula weight and the fundamenta.l constants. Extension of these calculations above 6000 I< IIlay
require consideration of the higher excited states and utilization of pX'Oper fill dnd cut off procedures
Shs '"
27.392 gibbs/mol ag!'ees with that adopted by CODATA
more current: fund4Jllentlll constllnts
<.p
within 0.001 gibhs/mol:
(.V.
1.
JCSU-CDDATA Task Group, J. Che!I"l. ThermodynAmics ~. 331 (1972).
2.
G. Herzberg, J. Mol.
3.
4.
JANAF Therm.ochemical Tables:

H (g), 3-31-77.
2
G. Herzberg a.nd A. Monfils, J. HoL Spectrosc.
5.
H. Beutler, Z. Phys. Chem. B39, 315 (1935).
6.
W. Kolo!> and L. Wolniewicz, J. Chern. Phys.
H.
The value for
::t:
References
Spectrosc.
(!).
the difference is due to the use of
lli7 (1970>-
~.
~.
482 (BoO>'
7.
C. E. Moore, NSRDS-N8S 3, Section 5 (1972).
8.
9.
J. R. Downey. Jr Dow Chemical Company. Thermal Research, to be puhlished. 1977.
1.
l>
1.i04 Cl968).
E. R. Cohen and B. N. Taylor, J. Phys. Chern. Ref. Data
Inm
663 (1913).
0~3~1t
O~53ib
0 .. 651
O~105
00156
0.806
0.853
0&899
0.9tt.3
00986
10027
1.066
1.104
1.141
1.176
1.210
Dec. 31, 1960; Sapt. 30, 1965; June 30, 1974;

Kitt"ciI 31, 1971
ft01'ON (u+)
PROTON
(H +)
( IDE A L
GAS)
(IDEAL GAS I
SFV 1.00135
AHfo : :
H+
S~ga.15 =: 26.013 t
0.005 sibbe/llOl
365. 22~ :t 0.01 kcl/aol
H+
6Hflge.15 =: 361.171 :t 0.01 kcal/1l101
GfW-l.00735
Heat of Foraation
-cfI*/"""--Cp'
T."K
S"
-(G"-II"_I(f
0
'00
H"-tr...
-"""
MIl"
-1.4!1l
165 .. 221
The heat of forraation i.e calculated from the. equation H(g)

potential
dCI"
LooK.
4,_965
2:6,OU
26s013
0..000
361 .. 171
362 .. 5080
-26S Dl1S
.00
400
500
4 .. 968
26sM3
21.,,13
2ih013
0.009
24 .. 208
G~506
361 .. 18]
)67 .. 829
362 .. 552
4.'i68
:J60 .. 9 11.
-2ft4 .. 1U
-1,97 .. 190
4~966
28.581
260515
1.003
16S .. +H
359 .. J.06
-15... 9&3
4,.968
4m%8
4 .. 968
4Q'i68
4.968
29 .. ,,-87
1.500
1 .. 996
Z.. ",,91
2.9'9(1
369 .. 118
369 .. lS9
l'H.ln
lSS~ 131
-130 .. 098
370 .. 400
371 .. 038
17l .. 671
352 .. 991
)2s025
26 .. 988
270 .... 01
UsSGO
280179
28 .. S38
"99
-76 .. 163
4,_96S
32 .. lt98
1l .. 930
335328
31.1.o9D
14~ 03'9
28 .. 877
29 .. 191'
29 .. 499
29s 186
30 .. 058
37lD3(J.4
3U .. lSl
~H .. 74,S
Ml .. 2:88
-68 .. 773
-42 .. 6Q<\
';'s9n
30~317
6 .. "68
""
1000
HOO
1200
1300
1400
liOO
::r
n
::r
41
1:1
:II
,
II
C
III
<
3 .. 98\
4 .. 481)
5~
41\
5.911
3t2s9l9
373 .. 550
314 .. 1$5
lHe776
:nO.783
34a~
na.781t
]30.23'5
34.~61
30.5M>
30 .. 8QO
6.."
7.Ul
3.1.025
31.ZU
7.958
6.455
371sU6
377 .. 753
2100
2200
4 .. 9bb
3S5Hl
11.446
t1~952
4e~6a
)5~q42
31.647
BOO
4 .. 9b8
2400
2500
4_960
)6.163
31:.3>74
365571
31.836
32.023
12:.201
9.448
9.9'\5
10.44<:
'1.0.93'
1600
2700
21100
4.9b8
4.4jbd
4~ .,bli
32:sHl
32.5AtO
32.701
12.857
OL8
303 GB6
-2.5 .. 1'13
-2"~515
17.4,1))
13~OO8
1.3.+23
.381. lea
381;].\8
ldZ.J05
38Z.660
38) .. +12
31J~ ..
4_968
36 .. 772
30.959
31.140
H6314
H.~3~
2J('C
3)00
4.~61J
.. 96a
4.966
lts'i6!i
))00
1t.'9d
HOO
4.Q68
4 .. 'ilb8
4100
uoo
4300
4 .. Sbtl
4.966
4.968
4 .. 908
4.968
t,. .. 968
45968
4.9611
31.6 .. 5
31.803
31.956
H.104
Jd.248
)8~ Ja8
38.524
34.657
36.786
38 .. 9'1.2
39 .. 034
39~ 154
,19.271
U~9!12
lZ~4,29
.I.2~9Z4
33.155
13.298
1l~920
14~.Ij 16
33.572
33.704
.1.5.410
15~ "l01
:n.4,37
H~913
333 .. 646
331 .. 019
328 .. 357
-0\5 .. 573
-'\2 .. 555
325,,662
322 .. '936
-U .. 4S9
-3'5 .. 288
318 .. H5
l20 .. lilZ
-:U .. 321
:318.91.2
379 .. 486
3S0 .. 0~1'
)a0 .. 6H
317 .. 398
314 .. 589
ll1 .. 1!J6
308 .. 898
-ll .. SlD
316.576
383.962
38<\.501
3850.0501
385.592
386.UZ
17.89At
]"'~311t
18.)91
38U.Nl
216 .. 158
273 .. 0~U
269 .. 989
266. c 884
163 .. 765
260.63]
389~316
19~184
189 .. 638
2!H~4,88
19.. 68l
lO~ 313
200815
190~]59
25o('~130
-U .. 916
390~878
251 .. 161
191 .. 39,,-
2lt1~980
-lZ .. 475
-12 .. 043
391 .. 909
24 .... 788
2U .. 58l
238 m368
,23.5 .. 1 "
231.908
-11 .. 2:)]
-\0 .. 85)
-lDaUB
-1O .. B}'
19.606
39 .. 113
3,,.817
39~ 9Z0
<\0.020
21.312
]5t~ObO
35$15a
210869
22.365
JS.~2S4>
22 .. 862
392.931
]93 .... 0
35 .. 349
Zl.3S'IJ
193 ...U
4.~6tJ
40 .. 119
40 .. 215
3S~""'1
Z)0$5S
3'9 ..... 45,0
394 .. 954395 .. 4,56

395 .. 955
396 .. 454
4.J~583
5300
4 .. 966
4.968
5900
4~9b6
40.671
40~ 15S
itOmSlt3
6000
4.969
itO~9l6
35t .. 53Z
24.352
40~310
35~6Z1
.ftiJ~t,03
35~
2~. B"9
25 .. 34'
2,* 843
109
35.195
35~a80
J5~963
36s0 .. 5
36012636.205
2b.:339
2b.i!I3,
21 .. 333
]92.'''10
27.830
)94 .. 950
391 .. 0\46
397 .. 941
)98 .. 435
28.)27
398~927
228 .. 662
225 .. 406
222 .. 1U
c. E. MOOr<!, NSRDS-NBR 3. Section 6 (1972),
3.
E. It. Cohen and B. N. Taylor, J. Phys. Chem.. Ref. Data.
H(g) and e-(g)
"'1'1
3-31-77.
1.
.....
J:
663 (1973).
IT!
::0
!i:::
0
(')
J:
IT!
i:
(;
,..r
~
aI
IT!
jI)
.....
(II
NI
en
c:::
"U
"U
-U.6~3
-13.398
IT!
iii:
-n .. uo
lU.666
2l5.582
-9 .. 799
-9 .. 413
-9.160
-8G858
-8 .. 566
212_289
208.987
--8 .. 285
....8 .. 013
20$ .. 071
-1 .. 150
-1 G496
-lG2S0
202.358
19Q.Ol0
JANAF Therraocli.em.ical Tables:
-1-1; .. 411
lB.a8S
1t.908
4 .. 968
4 .. 968
4s968
4 .. <;68
1.
-U,.U5
-16 .. UO
-15 .. 528
-1lt.956
H~519
H~Ml
,..c...Z
)a
Refer~n.I?.!!!
-18 .. 144,
3.r.~428
34.9bO
5700
-11 .. 435
387.734
lU .. lbl
341.154-
",v m4'illt
262 .. 261
279.221
381.202
n~a5a
Ih~6ij
265~l98
-20 .. 5J1
-l9 .. 691
-18,891
386,,669
39~)e5
'"~ 968
4 .. 968
-21 .. U9
11~39l
19.497
5600
294-.. 290
16~900
4~9blll
4.'>6tJ
4.q6tl
-22 .. 401
U~AtGlt
4s96d
5100
5200
5300
5400
5500
-23 .. 1t31
291 .. 311
288 .. 312
The thermodyn.smic fUnctions of the proton gas are ca.lculdted using the recent CODATA fundamental COnstants (V and
usumming that the proton is an ideal monatomic gas. Since there 16 no electron AS60(::iated vi th this species. there i8 only a
translational contribution to the thet'llD.ochemtcal functions.
-29 .. 892
-28 .. 3$9
-27 .. 004
)OQ~193.
34 .. 019
l4,~ 198
HOD
4&00
ttBins; an ioniZA'tion
-19 .. 8&1
Z~H .. 251
33.632
33.957
45000
HOG
4800
4900
5000
q)
(~).
-512, .. 886
-'18 .. 989
34.945
H .. ZD
35.468
3100
lSOO
].900
4000
Ii+(g) + .-(g) with auxiliary data
-S7 .. :US
llS .. 3&1
375 .. 9110
3bQC
."
3.""8'
-llO .. IlS
-'i6 .. Ul
-85 .. 18l
34.360
3%0
'<
4.968
4_'j68
10 .. 916
HD501
4 ~968
4.<;68
4 .. 968
4 .. 968
4.96S
HOi)
4!.9b8
4_966
30 .. 25]
hOD
l1C1a
1800
1900
lOOO
30200
This ionintion potential, aa reported by!'foore <,!) in uni'tB of cm- 1 ,
Heat Cap!!.city and Entropy
ZOO
600
100
600
ot IP:; 109618.7611 em-I, (313.5813 kcallJDOl).
ia converted to units of )(ca.l!mol using the curt'ent CODATA fundamenta.1 const.snts
IT!
:z
.....
Jwe XI. 1966; Karch ll, 1917
H+
j4
....
.
C
IN
.....
fa
I
n
J
~
J
~...
...
:z
p
...
!'II
::
N
HYDROGEN UNINEGATIVE 10M (H-)
HYDROGEN
(IDEAl
UNINEGATIVE
GAS)
ION
H-
(H-)
GFW-l.00845
GF\i
(IDEAL GAS)
1. 008145
H-
AIit~
Sha.lS
Aitfha.lS := 33.229 .t 0.001 kcal/mol
::I
26.016 :!: 0.0011 gibbs/JIII01
::I
34.21;1 t Q.OOl keel/mol
Electronic Level and Quant"\.Ulll Wei&.ht
T,'K
~-----~~------Cp"
S"
-(C"'-.....)fr
...
-------~------8'"-""",
-J.'Ul
Aiit'
AGt'
.... K.
4~968
26 .. 016
26.01t'1
0 .. 000
]].229
31 .. M2
-U .. 112
100
'00
.OC
4 .. 90d
4.'168
4 .. %8
2b~047
26 .. 016
Z6.2U
26 .. '519
0 .. 009
0 .. S06
1 .. 001
33 .. 223
12 .. !1'6
lZ .. 5Z6
:H .. 60l
31 ... 114
-23 .. 022
2i e .,76
28.561,
00
100
800
900
4 .. 9b8
2g e li-QO
26.9"91
30 .. 2S6
10 .. 919
27 .. 404
1 .. 500
1 .. 9'96
12 .. 11'6
4~Cjl6e
LOOO
'li68
4 .. 968
"'.96iJ
HOO
4.968
32 .. 501
12C10
BOO
4 .. 'iil6i
3Z~934
4.968
4 .. 968
4 .. 968
3leJ31
33 .. 699
34 .. 042
1600
1100
1800
1900
lOaO
4.96ti
4.9608
)4 .. ]63
H .. 66fo
3foe'il48
,HUO
4 .. "'68
1"00
1500
.?:ZOO
4.~6e
4.9bli
4 .. 968
Z300
4 .. 966
4.968
20\00
2500
4.9btl
4.908
26(10
4 .. 4168
2700
2800
2900
3000
4.968
4.96d
4.960
,,~ CUtS
3100
3Z00
4 .. 968
4.968
33(;'{)
4~96a
3400
4.968
"'.liM
3&00
4 .. 968
4.966
4.968
4.9bll
4 .. 96$
:noo
Hoa
3dOO
3900
.. aGO
4100
"'zoo
4100
4400
4S00
4.'968
4 .. 968
" .. 966
4.968
4 .. 96d
31 .. 504
12.,)28
35 .. 211
15 e 411
10 .. 714
lO .. 3M
10 .. 1.14
210990
3 .. 481
:H .. U7
,i?9 .. 1'11'
30 .. 758
Z9~580
28 .. 880
29 .. .200
29 .. 503
.,.917
30 .. 394
]Q .. 027
29 .. 654
29 .. 276
,ZS .. 892
29 .. 480
29 .. lt13
29 .. 177
29 .. 370
29 .. 389
-5 .. 857
-S .. '51
5 .,11,
5 .. 911
6~ua
28 .. 503
Z8 .. 1l1
29 .. 435
-4 .. 021
Z9~SO.
-3 .. 19)
-) .. 594
-1 .. 411
-) .. 262
30 .. ]2\
lO .. 567
]0 .. 803
31.028
1l .. 244
6 .. 964
7 .. 461
2J .. HZ
19 .. S99
29 .. 115
1 .. 958
8 .. 455
21 .. )09
26 .. 901
8~952
26~4e9
lO~Ola
9 .. 448
9 .. 9 .. .5
LO .. 4"2
10 .. 939
26 .. 070'
l5 .. 6SS
2S .. 131
JO .. Ui8
29 .. 852
36 .. 715
36 .. 962
37 .. U3
31 .. 311
31 .. 4>86
32.111
l2 .. SU
32 .. 70lt
32 .. 860
31 .. 64"9
17e806
37 .. "95"9
llie loa
3& .. 252
H.LSS
33 .. 301
33 .. 440
33 .. 515
33 .. 107
38 .. 392
33 .. 835
16 .. 404
19 .. 9n
34 .. 415
18 .. 528
33 .. 960
14> .. 082
34.201
34 .. 317
16 .. 90Q
17 .. 397
IT .. 8"
18 .. 391
19."O
U .. 99i!1
18 .. '514
)"" .. 825
.15 .. 24-6
35 .. 619
lS .. 061
.16 .. 124
-1 .. 974
18 .. 888
17.598
1.9 .. 384
11 .. ll9
36 .. 5&2
31 .. 051
30\ .. 751
L9 .. 8o!ll
20 .. 37&
16 .. 656
16 .. 180
15 .. 1'01
:51 .. 5)1
38 .. 022
l8 .. 5,B
-lc"1)
-lc9Z'
-1 ..
-1 .. U9
-1 .. 171
14 .. 1'43
39 .. Q35
]9 .. 559
-1 .. 1)9
,,0 .. 092
40 .. 635
41 .. 18'
- .... ,U
-1 .. 812
-1. .. 800
41 .. 151
-I. .. 789
-1. .. 1'7'
-1. .. 169
"'J. .. '60
-1. .. 152
38~660
H .. 789
3deil5
33..011
24~a05
JO .. 384
]0.598
30.8)1
l4i~314
23~942
31.080
31 .. ]0\1
21 .. 506
21.066
31 .. 629
:U .. 9l1
22 .. 62'5
)2 .. 240
13 .. 920
22 .. 180
32 .. 567
14 .. 4016
2l .. 1Jl
21. .. 284
20 .. 831
20 .. .376
32 .. 910
U .. "*36
11 .. 932
12 .. 429
12 .. 926
U .. 'II23
14.. '13
15 .. 410
15 .. 901
39 .. 038
]"9 .. 157
]'\ieZ74
39 .. 338
39 .. 5000
34 .. ~n
34 .. 5tsZ
3o\ .. 65l
34~86l
20.. 815
,n .. J'lZ
21 .. 861
22 .. 365
2:2 .. 862
.H .. 266
33 .. 616
H .. 019
39~
]9 .. 609
716
34 .. 963
.15 .. 061
4~961j
39 .. 821
35~161
4 .. 968
39 .. 923
40 .. 024
35.352
21 .. )59
14 .. 259
1).J'14
1] .. 281
:U .. 444
lS.5J5
)5 .. 624
23 .. 855
24 .. 352
24c849
12 .. 199
12 .. )08
11 .. 816
35.112
ZS .. 34b
11 .. )22
4Q .. 4"H
35 .. 198
2Sc8'"
10.821
42 .. 324
42 .. 905
'413 .. 496
44 .. 09'
40.587
40 .. 61'4
40 .. 761
35 .. 8113
n .. 966
36.01i1tS
36 .. 129
36 .. 208
26 .. 3]9
26 .. 836
21 .. ]3)
ZT .. 630
10 .. 331
44 .. 707
9 .. lll
9 .. 3))
4S .. l2S
45 .. 952
46 .. 51'
H .. Zll
<t .. 96a
lt e 968
Stsoo
4 .. 968
4 .. 968
560(1
4$"068
5100
5800
59(,0
MOO
4 .. 968
4~96IJ
4 .. 968
4 .. 968
45968
-4 .. 585
-4 .. 2:82
3l .. 451
1.\ .. 6'0
31 .. 842
32 .. 026
32.20"
4 .. Y6~
4~'lJba
Slca
SlOO
5300
'400
-4 .. 919
35 .. 714
35 .. 945
36 .. 1.66
J6 .. 311
36e560
4600
4~968
Experimentally, Dehmer and ChupkA (!) have reported U(H)
29 .. 89.3
4800
4900
5000
uee
-11 .. 067
-9 .. '-'02
-1 .. 166
-1 .. 216
- ... "5
3l .. tiZ6
31 .. 473
30 .. 062
4Q~
122
4>0.218
40 .. lU
40.406
40 .. 8U
40.929
n .. 251
za .. JZ7
15 .. 2U
8 .. 813
111 .. ].32
Hea.t: of Fot"lfl.&tion
The hut of formation is cdc:ulGted from .an adopted electron affinity of H(g) of EA ::I 0.75"'209 eV (11.3923 keel/mol>
This value is ba.sed on extensive Hylleraas-type variational calculations on tvo electron syateJ&S <.b ~.>. This value has been
I:'eCODH'nded in the critical compilAtions by Hotop and Lineberler (3) and Rosenstock. et a1. (Ii). The3e CAlculations are
discussed in detail hy Kaney (!). The former (.!) has an ex:eellen; diacuasion on the elec:ti:n affinitY of 8(1)
2 .. 493
29 .. 789
&i
0.00
-11 .. 000
-U .. lt.25
21 .. 803
28 .. Ul2
28.54-1.
3.981,
4 .. 480
!oi' ca-.L
l S
]0\ .. 24J
'00
200
4~
State
-3.123
-Z .. 999
-2,,'.1
-2 .. 786
-2 .. 695
-2 .. 612
-2 .. S:n
-2 .. "9
-l .. ~.
-2 .. 3"9
!. 0.7540:t0.0003 eV .

2
The ground state for H-(g) is reported to be 18 ISO by Hotop and Linebet'ger <.!>. The thenaodyndic functions of the
proton gas are calculated using the recent CODATA fundA1llental constanta (6) and &uumi.ng that: H-(g) is an ideal monatoaic g4S.
A cOmpllrison of the isoelectronic sequence - 8-(,), He(g>. Li+Cg) _ ;ould suggest tha"t stable electronic states uy
exist a.t O.S EA{H) or roughly 6400 em- l . This would greatly dfect the entropy. However, Pekeris (2) states that he was
unable to find any bound states. In addition, Seman .m.d Branscomb (7) atate that theoretical and s';iflDlPiric::al evidence
suggests that atomic negative ions have. very few if any excited 8tat;s below the continuWII.. We a86W11ioS no st..hle excited states
exist.
References
1. C. L. Pekeris, Phys. Rev. 112. 161.+9 (1958).
::E:
2.
3.
C. L. Pekeris, Phys. Rev. 126, 11170 (1962).

H. Hatop .'In W. C. Lineberger, J. Phys. Chem. Ref. Da:ta Il, Sag (1975).
14.
5.
H. H. Rosenstock, K. Draxl, B. W. Steiner. and J. T. H~n, J. Phys. Chem. Ref. Data

P. M. Dehmer and W. A. Chupka.. Bull. Am. Pbys. Soc:. lQ,. 729 (1915).
6.
7.
E. ft.. Cohen and B. N. Taylor, J. Phys. Chem. Ret. Data !. 663 (1973).
H. L. Seman and L. H. Branscomb, Phys. Re .... 125, 1602 (1962).
8.
H. S. W. Massey, "Nega.tive 1on8 9 "
lrd
ed.~
!,
1'1'1
Supp. 1 (977).
r>
Cambridge Uni ...ersity Press t Cambridge. 1976.
-2 .. 296
-2 .. 248
-2 ... 203
-2 ... 162
-2 .. 124
-2 .. 089
-2 .. 057
-2 .. 021
-1 ... 999
,g.
-1 .. 855
-1 .. n5
-1 .. 7.18
-1. .. 1'31
-1",7.26
-110120
Sept. 30. 1965; NAreb. 31, 1971
H-
TRI:toOOSlLANE (Si81
(I DEAL
GAS)
HI 3 S 1
(SIHI 3 )
TRltOnOSILANE
10.
2
298
......
..
"0
.00.
J
~...
....
z
-i6.un
-2'.159
...oz .....!!
-21.169
15.6'.
U .. 3U
-u .. n6
... 314
1'.6OZ
JO.OU
Zl .... l4
ZZ .. ZI,z
".1,26
95.10]
I'0 .. 5IZ
.9.. 602
0.03ll
.0 011
.2 .. 111
91 .. 910
..... 106
"'U.114
-Z4.:l46
--40.3..1'
UI01I'iI4
... 566
-40 .. ]3'
l l..
J,.
t~."OI
101 .. 2."
111..412
114 .. 226
8 .. HO
11.231'
U .. 62'
-40 .. :109
-"12 .. 251
-40.19.1
-40 .. 116
1.8.482
ZO.. 'M4
231 .. 413
2' .. 199
21 .. 197
-40 ..Q15
2) ..1'311
24-.0U
2 ... 289
lu.n3
u ... c~n
Ul.236
,U.n6
.,o,n
'5.,..1
97.,.1
'9 . 0"
100.1)0
liIIl.au
12'.. 199
U9 .. 9,2]
10' .. 084
UO .. 266
'ZS"Z'\3
,25.2*)7
lSI .. ' "

U2.131
1.14 .. 02.
112 .. 485
]5 .. 939
38.466
In~510
40 .. 998
114 .. 53'
43. " ,
ll6 .. 441
U1 .. 3"
48.619
".166
53 .. 116
2000
,n .. ]",
2100
2200
lJOC
25" 107
25 .. 421
25 .. 4'6
25""'Q"
Z'J .. '510
2'.'5U
25 .. 554
2'.'1l
25 .. 5'0
2' .. 605
25 .. 6[9
25 .. 6.32
3500
25.641
25 .. 654
U ... 66"
3100
3300
25 ... 'I!
25.... 1
2' .. 689
...
....
........
.....
3900
-11.041
-il.ICO
'U.
,2:5 .. .1.01'
2'5 .. 180
-1 61'
0 .. 000
82.011
89 .. 602
1600
1700
1800
3200
:nOO
3 .. 00
::III
-!G,.a.
1.26.7.1
3100
::r
.sn
- ) .... 7.)
-1.5.161
-19.. ,OS
17. "3
uoe
+200
4300
UOO
119.064
119.883
120.618
1,Zl.UO
1412.,199
14' .. 205
14tt .. QU
1".801
141 .. 573
14 ... 311
122.928
1Li.631
124.327
124.999
12,.65!i
-149 .. 040
149.1U
' Z68
SI .. 82..i
61.:n,
63 .. 931
66 .. 4097
69 .. 058
71 .. 62:1
- ' .. 161
-',,\77
1 .. 4'0
1 .. 0U
D.. 'JCJI
-39.66Z
-51 ... ,(1]
-5.1. .. 106
-51.411
-51 .. ]141
-1.121
O.,l'"
1 .. 1,25
.... 96
'.,9612
-0.464
-0 .. 193
-1100811!1
-51.22J
-5'"'13]
-51 ...~
-SO .. 9U
-50 .. 116
11 .. 1224
16.,127'1
19 .. 133
Z2.,185
25.,221
-1.155
-100591
-1.151.
-2 ...0'20
-2.205
-5C1 .. 19'
-'50 .. 720
-SO.641
-50 .. '76
-50 .. 509
za.zn
n.lia
40.411
-2 .. .]76
-2.534
-2 ..611
-2 .. 111
-2.944
4l.+U
44.411
-3 .. 063
-3 .. &1.-
76 .. 149
"'0 .. "'''.
-50 .. 11i
-50.. 126
-50.211
19 .. 3U
-'SO .. Z19
1t.882
'4 .. 128
n.lI.
4'9.4"
-3 .. 21'
-3 .. .316
-3.+68
-14Z.U3
-141.990
-1111 .. 850
-141..116
-Ul.U4
600.822
66.456
Tl .. Q90
-1 .. 6t.Z
-) .. 92S
-4.H6
11.71.
-4 .. 355
-4 .. 553
-141 .. 451
-141.U3
-141. .. Z11
-1"1.091
-14Q.914
88.964
25 .. lJ4
2'5 .. 138
155 .. J41
155 .. 894
1541.406
156.'67
151 ....1
1]t.952
13Z .. 4"
un. sa,
13.2.94-9
-l<tO .. 666
Ill.41"
133 .. '910
U2 .. 7..36
115.. 111
117 .. 885
134.311
lM .. 13.
120.. 46(1
123 .. Q.36
-140.)1'9
-).40 ..292
-140.205
-140 .. 124
25.:r'55
25.166
25.1'61
25 .. 1'10
Z5 .. 71z
25.1'74
1.51.9"1
158 ..497
151 .....
Hi'.469
U9 .. 942
US .. 211!17
U5 .. 731
U' .. 161
160.406
U, .. " ,
1,60 .. 862
13J.011
In .. 432
131.141;1
131.241;3
161..310
161.751
lIU .. 1S.
8I1t .. 45O
81 ... 0111
819 .. 587
l1li2 .. 151
n .. 29'9
9' .. llL
102."3
10' .. 0"
110 .. 162
125.6U
12 ... Ull
UO.7M
133.]40
lU .. 9ll
1l'.. 4'll14
141 ... D11

U3 .. 6U
301\1 .. 349
:n.U4
0 .236
-0.096
$.2.52.1.
55 .. 5U
.129.211;
129.834
130.310
nO.914
UJ..4J8
"00
'000
1"0 .. 106
1+1 .. 61'0
142 .. 59'1
143 .. 491
1401\1 .. 36.5
" .. on
1. i n
5 .. 10J
4.4U
3.S01
2.1U
192 .. 181
153.000
153 ..606
U4.1'91
154 .. 115
25.751
25.161,
25.763
5100
5&00
59C10
118~2111
-140 .. 514
-1" .. 1611
-140..""
-.l.0iii0 .. 4-72
U.).39
94 .. 51i
.1.00 .. 194
IOS .. 80'S
lU .. 4.U
-4 .. 142
-4 .. 9U
-5 .. 092
-'5.255
-'5.411
U7 .. 011
122 .. 63)
121 .. 231
113.142
1.3'9 .. 436
-5.560
-5.1'02
-,.839
-,.91D
-6.0"
145 .. 035
150.621
-6 .. 215
156 .. 226
-6 ..442
-6 .. 54'
-6 .. 652
1601 ..
'1'9
-itO.au
161 .. 4>05
-139 .. 973
-U9.902
-13I111 .. n'J
-1.19 ... 1'1'2
llZ.'CJ2
111 .. 585
184 .. 111
la' .. 15]
195 .. ).\0
-In.7ll
2190(1)
717(2)
286(1)
399(2)
Bond Distances: Si-H '" [1.50) A

Bond Ani1-e13: H-Si-1" [l06.81"')
19 .. 051
Z .. O+9
25 .. 109
25 .. 71...
25 .. flo
2, .. ll5
2S .. 1~
l!5 .. 15z
'.00
115~'06
31..iiU.
122(1)
19.1)7
-U.2~t
-40 .. 101
::
[-15.8S .t 5) kca..l/mol Ii 1
'" [-17.B t $] kcalllllOl
298 . 15
l!l.3t5
-u ..... ,
UO .. US
151 .. 095
151 .. 146
2'5 .. 696
'100
....
lU~JIiII
30.903
-2.1.304
-ZO .. 11I
-11 .. 451
-16.M1
6H.fO
68f
UlnllTE
U.,GJ
-)9.953
-39 .. 810
-19 .. 194
-1'9.124
25 .. 102
4900
5000
5100
100
1:16 .." '

1.31 .. "0
13 ... 664
13' .. 105
101 .. '116
10'.206
106.'5'
107.''50
126 .. 29'
126.919
lZ7.52'9
128 .. 1.2:4
121.1(17
2'5 .. 1U
2!1 .. 1'\5
25 .. 1~9
4800
U5 ... 261
102 .. Z_
-n.l.1O
GFW' :: 1i09" 8074
3S
Vibr4tional Frequencies and Degeneracies:

1
-1
-as.161l
20 .. 0".
(IDEAL GAS)
Locltp
~'n
125.0sa
3000
(')
INfllllltTE
lOS,,:I'14
R"-r..
n .. 9.U
2600
2700
2100
2'900
0 .. 000
1&.055
~-----~------<WI"
4GI"
25.021
2~OD
::r
0.000
14 .. 0,",
-(G"-Wae)ff
2 ..... 9)
2 ... 662
24 .. 803
2;00
"III
S"
1100
1200
ilOO
1400
iSOO
1900
f-
Cps
3)
e3v
Shs.ls '" [99.60 :t: 0.5] gibbs/mol

Ground State Quantwa Weight " (1)
GFlI-q09. 8074
~----~------
T,'K
Point Group
80(2)
5i-1 '" [2.~3S] A

I-5i-1
Ol2 e ]
(J
::
c:..
)II
IAIB1C ;; (1.01.&795 x 10- 110 ] g3 emS
)II
Heat of Formation
4Hf
is estimdted by linear interpola.tion between the values (1) of Sil ll (g) and SiH~ (g). There a.re no e)t:perimental ,o.Hf'"
298
data for SiH,31. SiH 1 " and SiHI;:!" Data for the iodomethanes (l) ha ...e ii surprising progression (!.. SiH 31,g); they 4N!! of
1 2
doubtful use. in predicting l!.Hf O of the iodosi1a.ne$. We conclude, as did Hunt and Sinl (~). that the avclilable da.ta justify
'TI
-I
:::c
m
only linear interpolation.
::D
iii:
o(')
Heat Capacity and En tropy

The molecular structure is es'timated by comparison wi'th SiH I. Sil!! and the various bl"omo-. chloro-. and fluorosilanes <.V.
3
39
2
39
The principal moments of inertia are tA ;:. IB " 17t4.6 x 104nd Ie '" 3113.118 x 10g cm .
Vibrational frequencies .sre from liquid-phase Raman spectra of Hengge and Hoefler (~.>.
Infrared data, also presumably for
:::c
the liquid phese, were reported {~} for \1 1 and \/14'

We neglect excited states a.nd asswne the electronic ground state to be a singlet. We expect tha't contributions from
excited states should be unimportant, as discussed on the t4bles for SiHlBr and SiH 2 C1 2 (!.}.
iii:
(;
)II
f""
References
1. JANAF Thermochemical T4bles:
2.
3.
4.
H ISiCg). HI 3SiCg), ltrHJSi(g), Br2H2SHg). Br 3HSHg). CIH 3SHg). CI 2H2SHg), C1 3HSHg)

3
12-31-16; fH SHg}, F 2H2SHg). F 3HSiCg), It;.SHg). H4 SHg} 6-30-16.
3
S. A. l<udchadker and A. P. Kudchad.ker. J. Phys. Chern. Ref. Data ~, 1157 (1975).
m
f""
m
!P
L. P. Hunt and E. Sirtl, J. lectrochem. Soc. 120, 1306 (l973).
E. Hengge and f, Hoefler. Z. N8'turforsch. A26, 766 (1911).
....CO
CO
N
en
c:
"'a
"'a
f""
m
iii:
m
Z
-I
-6.]31
-6 .. 751
-6 .. 847
-6.9~
"7 .. 02'
-1 .. U5
Dec. 31, 1976
HI 3 S
$:I
joJ
...
:
.
CO
W
..
~
'V
:r
IHIDOGEN (NH)
(')
:r
i!I
:D
( HH )
GAS) GFW=15.0146
( IDE A L
,
57
<
...
:"
Z
...
,SA
liD
CIII
N
JIIhIioI-'~
T, K
100
ZO.
..
Cp"
..-
0 .. 000
6 .. ~61
6 .. 963
6 .. 966
6 ... 13
6 .. 994
S"
-(;"-11"_)"
O... OOQ
35 .. 6'8
INFINITe
40.. 51.4
43 .. '31
41 .. 294
'o) .. ].n
45 .. 342
46 .. 900
1 .. 041
41 .. 11'9
1 .. U9
1 .. ZZ1
J .. ]43
1000
49 .. 21'.0
50 .. 227
51 .. 085
1 .. 411
51 .. 865
lioo
1 .. 600
1... 126
1 .. 14>5
1 .. 951
1 .. 062
52 .. 583
53 .. 2~
53.873
54 .. 458
55 ... 011
... 151
8 .. 247
1 .. 330
8 ...01
' .. ",7,
55 .. 5034
56 .. 032
56 .. 505
56 ... 958
SJ .. 3CJl
8 .. 546
1 .. 609
8 .. 670
8 .. 728
1 .. 18)
57 .. 806
2800
1900
1000
l .. a31
8 .. 8.0
8 .. 941
1 .. '990
9 .. 03'9
3100
3200
3100
'400
350C
1600
3'00
3800
1200
1300
l~OO
UCIO
1600
1100
lIIOO
1900
zooo
2100
2200
uoo
2400
2S00
51 .. 205
58 ..
58 .. 959
59 .. )11
"8'9
49 ......6
43 .. 294
-.....
8"'-11'..
-2 .. Q60
..........
-1 .. 380
ked/mol
lilif298.1S :: 90 :t 4 kcallmol
Electronic States and MolecuLar Constants
LocKp
State
INFINITe
-1'5 .. 6U
(ll. !!)
(ll. l!:'..)
.'.
4G1"
89 ... 9aa
8" .. '63
.'.9S.
19 .. 505
'9.0)1
90.000
".56"
-91 ... 294

-14 .. 921
90 .. 000
81 .. 55.
18 .. on
iU ..
( l l l ~)
(l!~
!)
X3 Eb 1 E+
-1
-1
-1
!:e~
-e~
!!e~
1.Q38
16.666
12590
1.041
2.ll40
1.035
16. "39
16.7326
0.6118
[0,7]
i~
0.0
ii
-1
-I
~
~~~
3282.09
78.3
3303
55
70.7
0.6049
3347
A'
29777
1.036
16.6901
0.71!.40
323LO
cn
'
dh;+
43345
1.1(105
1.1165
1'1.7985
1.267
2503
lI4.3809
0.6119
2665
98.S
'to.oen
8" ... 998
" .. 663
45 .. 21\5
45 .. '09
46 .. 34'
416 .. 162
l .. la,
17 .. U6
86 .. 637
16 .. 1'.
-)1 .. 1')2
3 .. '5]4.
4 8 262
5 .. 003
19 .. 99)
89 .. "'81
19 .. 919
19 .. 912
.9 .. 966
"
-20 .. 106
85 .. Z06
-UI .. 611
81. 7.t0. 5 ked/mol.
5.751
6 .. 52]
J .. 302
1 .. 092
1 .. 19]
89 .. 963
19.961
89 .. 962
89 .. 963
19.966
1 ... 130
14.. 255
'3 .. 719
13 .. '03
.2.121
-U. ...3.
-1.5 ... "5
-1.4 .. 084-1.3 ... 004-12 .. OU
with the directly iIIIeasured electron impact ionization potential of NH, 13.1 eV. gives lilif(j :: 82.9 }cedI/mol.
9 .. 104
19",911
19 .. 976
.... 9831
" .. 990
'9 .. 9"8
12.. 152
81 .. 815
81 .. '98
80.. 922
-11",.14'
-10 .. 526
ao .. ~
-1 .. "0
90 .. 006
90 .. 016
90 .. 026
90",0)1
'90 .. 050
19 .. 966
J9 .. 487
'9.. 009
71 .. 5)0
78 .. 050
-1 .. 896
-1 .. 501
-1' .. 151
-6 .. 823
47 .. 350
47 .. 814
48 .. 256
48 .. 6n
49 .. 082
49 ..
"'it
4" .. 141
50 .. t98
50 ... 54>2
SO .. aT4
51 .. 1.940
51 .. 50"\
!H .. IO]
52: .. 09"\
Z.. IU'
1.0 .. 524
11 .. 153
12 .. 190
[3 .. 034
13 .. 185
14 .. 743
15 .. 601
9 .. 087
9 .. U5
9 .. liZ
9 .. 228
9 .. ll']
61 .. 239
61 .. 528
61.810
62 .. 084
62 .. 351
53 .. '11
5 .... 14"\
54 .. 312:
5 .... '595
5 .... IU
22 .. 116
21.621
]900
4000
9 .. 318
9 .. l6)
9 .. +07
9 .. 451
9 .. 495
62 .. 61'"
62 .. 870
63 .. 12:1
63 .. )66
63 .. 605-
.. 1.00
4Z00
4300
40\00
"SOO
'9 .. S38
9 .. 580
9 .. 621
9 .. 665
'9 .. J07
"600
4'00
800
4900
5000
olJ .. 149
'I,. 190
9 .. 832
"00
SlOD
5 298 15 :; 1+3.294 .t 0.01 gibbs/mol

Symmetry Humber :: 1
ij
1 .. "\08
18 .. 234
19 .. 120
20 .. 012
20.. 908
'UOO
5900
6COO
Mito :: 90 :I:
0 .. 110
52 .. 64'i1
5l ... U
53 ..
53 .. 426
53 .. 611
"'00
kcalIJ:l,ol
o.. on
'5'.
59 .. 662
59 .. 997
60 ... 321
60 .. 636
60 .. '941
5200
5100
' . .0
5500
I;
" .. Ollt
16 .. 471
U .. 153
noo
HN
74.1 :t
b.Bf"
" .. 9"
GfW :: 15.0146
4.) .. 294
43 ..
5l .. 316
2600
DO ::
HN
IMIDOGEN
(IDEAL GAS)
1"
ll .. 810
24 .. '43
25.. 463
26> .. 188
55 .. 026
21.)18
55 .. 439
55 .. 63~
55 .. 835
28 .. 252
29.191
lOa 133
31 .. 081
63 .. 840
M .. On
64 .. 291
",.'!H8
116
3').9U
,It ..
56 ... 028
56 .. 216
56 .. 402
56 .. 5alt
56 .. 762
9 .. 813
9 .. 91~
64 .. 950
65 .. 160
65 .. 367
6'5 .. 570
6S .. nO
56.938
51 .. 111
57 .. 281
~n .. 448
57 .. 612
19 .. 798
40..181
' .. 955
9 .. 996
lD.037
10,.01'7
10 .. 118
65 .. 966
66 .. 160
66 .. 151
66 .. 539
66 .. 1Z4
H .. 174
51 ... 933
511 .. 09Q
41 .. 11'0
4l .. 778
43 .. 1'80
10.. 15'
10 .. 199
10 .. 240
10 .. 211
10 .. 322
66 .. 901
61 .. 081
61 .. 265
61 .. 440
61 .. 613
51 .. 548
51 .. 696
58 .. 142
51 .. 987
59 .. 129
n .. BS
58 .. 24'5
51 .. )98
32aOlZ
32 .. 988
M .. fIIl)
3'5.881
)6 .. 1154
31 ... 1831.
38.812
44.. 7155
45.1'5
46..809
"7.. 821
41.... "
'
49
875
50 .. 905
Dec. 31. 1960, Dee. 31, 1965;

July 31, 1972 (NSS); JUI'lfil
'96
.. 6&]
- " .. 514
-4' .. 121
-:11 .. 049
-ll .. 5'J1
-' .. In
- .... :soe
-10322
90 .. 062
90 .. 076
90 .. 091
90 .. 10e
'90 .. 126
TJ .. 570
-6 .. 520
76 .. 601
76 .. 126
75.. 644
-6 .. 24>0
-5 ' .
-1 .. Ul
- ' ... 511
90 .. 144
90 .. 164
90 .. 186
'90 .. 209
90 .. 23'"
" .. 161
J4 .. 676
H .. 193
73 .. '0.
n .. 222
-5 .. 299
-5 .. 100
-4.914
-4.'138
-4 .. 5-12
90 .. 260
90 .. 288
90 .. 311
90 .. 3'-8
'O .. MlO
72 .. 135
U .. Z4.
71 .. '60
1'1 .. l12
10 .. 712
-4 .. U6
-4.261
-4 .. Ul
-1.99>\
-3 .. 1'7
90 .... 14
90 .. 450
90 .. 487
90 .. 527
90 .. 561
70 .. 291
69 ... S00
&9.. 301
&1..116
61 .. )21
-3 .. 747
-3 .. 632
-3 .. 5,23
-) .. 418
- l .. :UB
90 .. 610
90 .. 653
90 .. 6"
90 .. 1(,7
'0 .. 79J
&1 .. 12:1
61' .. )]0
66..8]oft
66.. 136
65... U8
-) .. 222
90 .. '41
90 .. 901
90 .. 951
91 .. 014
91 .. 074
6'.. )31
' ..... 8)7
64 .. 3)6
.3 .. 8))
-Z .. 800
"Z .. 1'25
-.2 .. 653
-2 .. 583
-2 .. 516
91 .. U6
91 .. l00
91 .. 261
91 .. 356
91 .. 408
Dec. 31, 1911,
30, 1977
n .. 019
63.329
.2 .. 124
62.)1'
61..811
61 .. 302
60...192
(:J..!, E)
(3&, ll)
-]1 .. 288
-) .. 131
-5 .. 04)
-2 .. 959
-2 ..1"
-2 ..452
-2 .. 389
-2 ... 329
-z . . ln
-2 ... 2'"
82856
19"
71.0
Hea't of Formo.tion
The electron impact appearance potential of N; from HNS determined by franklin et al. q.), leads to a value flHfO(NH.g) '"
Reed and Snedden (1) determined the electron impact appearance potential of NH+ froJD NH This. combined
ioniza.tion potential of NH has alBO been obtained by FaneI' and Hudson (1).
Are subject to errors of several tenths of an electron volt or more.
This viilue of the
However, all of these electron impact experiments
More recently, Seal and Gaydon (:!) measured the concentration of NH in reflected shock waves in nitrogen-hydrogenkrypton and AlI\tBIoni.e-krypton mixtures. These led to D(NH) = 3.2110.16 eV, corresponding to 6Hf (NH,g) = 90.1313.7 kcal/mol.
O
Kl'.lskan and Nadler (.) determined HM. NH 3 and DB concentrations in a flat NH -D -N flUle IIInd conclud.ed MlfO(NH.g) "' 90.t.!.!
3 2 2
kcaJ./lloL Stedman (~) studied the NH emission spectrum obtained by collision of metastable rare ga.$ e.-toms with HN 3 . Taking
the highes't level of NH 45 observed in emission as a limit, he concluded that flHfoCNH,g) :> BO kcallrnol. From analogous
consideration on N2 emission observed by collision of m.etastable argon atoms with liN3 he concluded that tr.Hf'Q(NH,g) ..:: 94
kca.l/mol.
Quan"tum chemical calculation of the dissociation energy of small molecules is possible with estimated accuracies of 0.1
to 0.2 eV. A theoretiCo!.l calculation of the diSSOCiation energy of NH(X 3 !;-). applying the techniques of Wahl lind Das (2)
has been de'termined by Stevens (~) to yield De '" 3.1+ eV. This result corroborates the results of S~41 lind Gaydon and would
support 4HEOOIH.g) '" 90;t!; kcal/mol. Theoreticl Cdlculations of 'this type CI'.lJl be used to distinguitoh l)e'tWeen disp41".d.'tf! experimental resul t"s that" differ by more than 0.2 eV.
:::t
en
ITI
ITI
....
The vibrational and rotational constants for the groWld and excited states are taken from the sources indiC4ted. The
splitting between the X3 r - and alA states is based on the work of Gilles et a1. (~) who ohserved the b l 1:+ - x 3 r- band in
emission.
The. t~ermodynrunic fu.nctions are calculated using first-ordel" anharmonic corrections to Q~ and
Q!
in the partit.i.on function
Q :: Qt;Q~Q~giexp(-c-:!.ilT)' The Na:tion.sl Bureau of Standards prepared this "table <It> by critical analysis of data existing in
1972 tJ-ing only the ground electronic state. Using 'the molecular constants. selected here and lI.Hfo selected by NBS (~). we
recalculate the table in terIllS of 1973 fundamental ~onst:ants (l.Q), 1975 atomic weights (g) and curl'ent JANAF reference states
for 'the elements.
~
1. J. L. Franklin, V. H. Dibeler. R. M. Reese, and H. Krauss, J. Amer. Chem. Soc. ,!2., 298 (1958).
2. R. I. Reed 4!ld W. Snedden, J. them. Soc. 4132 (1959).
3.
S. N. Foner and R. L. Hudson, J. Che.m. Phys. ~. Il-O (1966)
4. K. E. Seal and A. G. Gaydon, Proc. Phys. Soc. ll. 459 (19S6).
5. W. E. Kaskan and H. P. Nadler. J. Chem. Phys. ~, 2220 (1972).
6. D. H. Sted.!tl4n, J. Chem. Phys. g. 3!lG6 OS70).
1. A. C. Wahl and G. D<ls. Advan. Quantum Chem. ~, 261 (l97Q).
B.
9.
W. J. Stellen!j:. J. ehem. Phys. !!, 1264 (l973).

S. Abramowitz et a1.. U.S. Natl. Bur. Std Rept. 10904, 239, July, 1972.
10.
11.
12.
CODATA Task Group on F1J.ndamenta.1 Constants, CODATA Bulletin ll, December, 1973.
IliPAC Commission on Atomic Weights, Pure Appl. CheRI. !:Q., 1S (l976); 11.. 589 (1974).
D. R. Stull and H. Prophet. "J:ANAF Thermochernical Tables ~ .. NSRDS-NBS 31. 1971.
13.
14.
B. Rosen, "Spectroscopic Data Relative to Diatomic Molecules," Pergamon Press. Oxford, 1970.
A. Gilles, C. Vermeil, and J. Hasanet. J. Photochem. 1., ~17 (1971(175).
15.
16.
17.
J. Ha.lice:t. J. Brian, and H. Guenebaut. J. Chim. Phys. g9 2S (1970).

r. L. Whittaker. J. Phys. !! 977 (1968)j Ca.n. J. Phys. !!1. 1291 (1969).
N. A. Nar,uimh&lll. and G. Krishn&Dlurty, Proc. Indian Acad, Sci. 64A, 97 (1966).
HN
II'fi)lWX'tL (011)
HYDROXYL
(IDEAL
..
T. It
....,
J .. 439
1 .. 54'
1 .. 6"
1 .. 766
7 .. 86}
1900
2000
ZlOO
2200
2300
2400
....
,nOD
noo
2800
2900
]000
1100
1200
noo
,.
n
::J'
iii
::u
III
,
:""
...~
7 .. 96)
8 .. 0"
' .. in
' .. 214
8 .. 2'6
8 .. 351
1 .. ,.15
1 .. 4J3
1 .. '526
1 .. 516
4600
41'00
4900
'5100
u .. n
45.215
. ' ... M
46 .. 431
46 .. "74
.."... 2.
50 .. 11'8
51 .. 12'
52 .. 492
5) .. 19'
9 .. 016
9 .. 09S
"~OZ6
" .. 46'
" .. rill
51 .. 291
51 .. 611
'9 .. 063
59 .. 4>25
59.. 114
6Z .. " '
6.2 .. 122
62~'14
6)cl20
63 .... "
'S~6'.
61 .. 92)
' .. JZO
9 .. Z9.
, .. o.!
4 .... n
5 .. 142
6.4'1
7.. 252
8.021
.... 05
50 .. oeo
50 ... 447
50 .. 100
51 .. 1.40
51. ... 1
9 .. "'6
10.. 197
U .. Z07
U .. Ol4
lZ .. M9
51. .. 712
52 .. GIl
1] .. 6IZ
"' . "I.
41~916
48 .. 818
14..'20
15.)64
l6 .. 114
9 .. 111
'.Ul
9 .. 0'0
9 .. 010
1 .. 911
' ..9)4
.....,
LetlKp
'1.175
X_FUn"
....,
I .. " "
1.1.'
-5 .. MI
-] .. :'6
..,.,.0...
-2 .. ' "
-2 .. 085
-l .. JZ"
-1 .. ,,"
-1 .. 2ll
s.na
-1 .. 04>1
1.0.'
6.671
5 ..... .,
.............-,
4 .. 202
)
-0....0
-0 ..
'64
-0.. ' "

"O .. 'S63
.... 18'
-I. .. ll}
-1.640
-1...'50
-2 .. 260
-2 .. 561
55 .. 54'
55.151.
55.951.
56 .. 146
56 .. )]8
26 .. U6
21 ... 6:13
28 .. 5)]
29 .. 435
I .. U5
l .. h41 .. 030
1 .. 9'16
1 .. 920
-2 .. ' ' ' '

-",.179
-) ... 4313
-S .. 1I5
-".. H6
56 .. 526
56 .. '10
56 .. 890
51 .. 067
7 .. '.2
-4.. 116
-4 .... 1
-4 .. 910
8 .. 412
.....
0 .. 014
0 .. U2
0 .. 129
0 .. 145
0 .. 160
11.355
'4.
10'
32
2339
O.7H
f'e.....l.
0.9106
0.S07
1.0121
5.51!
0.65
1.80
4.20
0.16
2.16
l!.HfO(OH,g) was calculated from the relation .6Hf (O,H.g) .. 112 D (02) .. 112 D ("2) - D'O(OH)'
,.:z
c..
,.
The values employed were as
D3(02) -'" 117.967.t0.042 ked/mol and DO(H 2 ) :: 103.267:1:0.003 kcallmol were taken from the CODATA q> selection.
Barrow (,V in a refinement of the work of Barrow and Downie (~) obtllins a value of DO for 08(X 2 [13/2) ... O(3 P2 > .. H(2 S1/2 ) of
3S~27 em- 1 from an extrapolation of AG ... versus v; it was increased to 3S1450::t.lOO em-I to account for the fact that b.G yields
v
slightly low values at high v. Fehlenbok (~) obtains A value of De 0 for OH(B 2 1:+) of 1315 em- l and G(O) for this state of
~141 em-I. using T (82 t+) given by Rosen (5) and the zero point e.nergy of HO (including the Dunham. correction. see Herzberg (6))
of 847.0 cm- l ~ thi: yields DO(l"tO ::- 3Sl.aSl ~1II-1 Wl.th an estl.mated uncertal.nty of 100 em-I
A value of Da{OH) ::: 35ttSOilOO cm af
follows:
1.."
o.. :uo
45.. 016
..... 012
46 .. 950
H.I"
6 .. '03
-.....,.
0 .....
0 ... ) "
' .. 11'
...
n4
6 .. '""
' .... 5il1
-8 .. 70J
- ... lS",
- ... 521
-9 .. 199
CODATA Task Group on Key Values for Thermodynamics, Final Se't of Key Values for Thermodynamics - Part I, November, 1971
(Bulletin No.5).
!.!,
281 (1956).
II,
P. Felenbok. Ann. d'Astr.
B. Rosen, "Spectroscopic Data Relative to Diatomic Molecules," Pergamon Press, Oxford. 1970.
6.
G. Herzberg and A. Monfils, J. Molee. Spectros . ...
7.
O. R. Stull and H. Prophet. "JANAF Thermochemical Tables,to NSRDS-NBS 37, 1971
O.. l1l
8.
P. Gray, Trans. Faraday Soc.
9.
~,
::0
iii:
g
::z::
~r-
;:m
~
jn
....
=
c:
II.)
."
."
393 (1963).
~,
~82
rm
(1960>-
iii:
40B (1959).
:z
R. Edse. "Third Combustion Symposium," Williams and Wilkins Co . Baltimore, 19l49. p. 61l.
0 .. 291
0."""
1010101
1D.
L. Jiaar, A. S.
11.
S. Abramowitz et 01.1.. U.S. Nat!. Bur. Std . Rept. 1090li. 239. July, 1972.
0 ... 3U
12.
CODATA Task Group on Fundamental Constants, CODATA BuJ::letin
0 .. 124
13,
IUPAC Commission on Atomic Weights, Pure Appl. Chem.
rriedman~
---t
::z::
m
(I)
5.
o.. JU
It is
R. r. Barrow and A. R. Downie, Proc. Phys. Soc. (London) A69. 179 (1956).
-7 .. JOO
-1 .. 51<\
-1.. 166
-1 ..
-1.426
Comparison of
Q "Qt;Q~Q~giexp(-c2i/T)'
The National Bureau of Standards prepared this table ell> by critical 4n..... lysis of data existing
in 1971. Using molecular constant:s and b.Hf o selectll!d by NBS (ll). we recalculate the table in terms of 1973 fundamental
O... l,"
0 ... 2"
O.. Z!!IIJ
0 .. l'2
C .. llC
0 .. 2"
(~.>.
Below this, they may be appreciable.
constants (!l), 1975 atomic weights (!1.), and currll!nt JANAF rll!ference states for the elements.
R. F. Barrow. ArId ... Fysik
f .. 191
7 .. 122
7 .. 0 ..."
6 ..
....9".,
tables dl.le to approxi.ocations in our calculations may be neglected above !tOO K.
3.
40.. 421.
41. .. "8
42 .. 211
41.. 20'
4 ... 1.41
-5.... 1
-6 .. U2
-6 .. "1
-6 .. 129
The vibrational and l''Otational constants of the respective electronic levels were taken from Rosen
the results of these calculations with those of the more exact treatment given by Haar et 051. (!!) suggests that errors in the
2.
51 .. 521
'51.,611
'51 .. 125
!Mo'
"'1'1
iii:
0 .. 212
o.. zu
66 .. 1.'
66 .. n l
66.!OS
66 .. 6"
..... 51
.. 5 ..
(I-i).
1.
-7 .. 016
J .. ~,
f ..... 2
-5.2"
A Nview of earlier work is given in references
0 .. 174
0 .. 11'
21.
' .. Ifn
1 .. 742
7 .. 619
7 .. 6U
" 101.35SiO.29 kcal/mol was adoyted. Combining the above values. one obtains 4Hf WH.S) :: 9.261:1:0.29 kcal/mol which is in good
O
agreement with the last JAMAF el) lie1ec'tion.
O~ZOO
1(41)
J .. 34-'
f ..
..... ut
97.S,*
"J.811.28
68372
99420
ce' cm-
recommended that HO - H29S ' S298' and CP298 be taken as -2.107 ked/mol. !.i3.890 gibbs/mol, and 7.144 gibbs/mol, respectively.
These errors result from dealing with the ground state (X 2 '11 ) as two separate electronic stats;s sepa~ated by 139.7 em-I.
1
The tJ:termodynamie functions are calculated using first-order anharmonic corrections to Q~ and Q~ in the partition function
O .. O!li:!
)7 .. 6"
)1. .. 511
39 .. 4'5
61'~667
18.871
CJQ-l
-0 .. 021
0...0'"
0 .. 0)0
1 .. 169
8 .. 325
l .. lIt
1 .. 113
58 .. '10
' ... H2
59 .. 253
,9 .. J92
'9 .. 528
82.S1
!e'
0 .. 2M
-0 .. 06'
-0.313
-0 ... 6'9
-1..014
51 .. 907
51 .. 066
" .. 019
61 .. 185
373S.21
-1
' . "'1
1 .. 4S2
1 .. 219
0 .. 51-\
".5 .... 965

n.
"6J .... :1"

'fal
:}
2!.e!e.a....!!L
Heat Capac:i ty and Entropy
22.. 291
2'..,1.14
2 ... 060
24 .. 949
25.. 1"1
58 .. ]17
32IJ03
-1
~
-0.. 1.'
-0 .. 153
-0 .. 116
-0 .. 082
-G .. OIJO
1.810
'4.454
54.'"
54.907
'5.U5
5'.US
'8 .. 22:1
{13:.7
A2r+
B2 t+
&i
1._
0.-
8 .. 530
1 ....92
57 .. ns
CJD.- 1
l'36
' .. J03
.... 10
.... 31
' .. '02
1... 7....
19 .. 662
20.. n5
2l .... n
J5 .. 809
0.29 ked/DOl
Heat of Formation
-0 .. .2400
'56.72e
'u ....,
-0.....2
-0 .... ).0
-0 .. J41
-0 .. :91
53 .. 215
53 .. 47,
53 .. 1:11.
5] ... 911
~ .. Z19
n,
4Hf'29S.l:'S :: 9.318
).,526
1.1.91
2.8S'
2.'27
2 .. 1.'11
I .. " ,
.... 32
... 100
' .. 168
1'I~069
JO ...
4HfO:: 9.261 t 0.29 .kcal/llllOl*
)(211i
c2 r"
-+ .. 2"
1.8
7.426
It,
State
00'
-6 ..
52 .. )1)
52.669
52 .. 946
11"'2'
101. 356 :t 0.29 .kcallBlllol
-1'."'5'
-'.J!IO
l.l'Z
" .. 2101
'55"}
6'5 .. 394
6S .. S8I
9 .. )93
9 .. )10
9.38&
9 .. 40'
9 ... 422
' .. ' I I
H0
:II
S291.15 :: 143.S90 :t 0.01 Sibbs/JII801*
Electronic Sta.tes and Holecular Constants
All/"
57 .. 412
51 .. '10
6" .. l4T
." .. )66
' .. 176
9 .. 1'15
9 .. 213
9 ... 212
' .. l49
5 ...
,. ,"
,.:12,
GFV :: 17.0073
S}'IIIIQetry Number '" 1
JI .. 246
)z.I.M
J3.06'5
!is ... ' '
34 ....,3
"64.... no
790
.. ] i ' l
',,195
' .. 211
9 .. ,n5
9 .. Z2!fo
49 .. 2'"
'6 .. 018
'6.. 564
' .. U,
2 .. U7
..1 ..4,.
" .. 561
1 .. 4]2
-AlII"
2.145
J.5'.
"'en,
5.00",
!!IiJ .. I'"
5<11 .. 456
' .. lIl
9 .. 1"
' .. 151
... n.
J"
......,0\2
" .. oze
'1 .. 645
61 ...25
6Z .. 19.
5500
6000
".......
o.. on
0 .. us
.... u
'1 .. 261
... ZI"
9 .. J02
nco
,eoo
"'1 .....
44.1'1.
1 .. 7"
8 .. JlO
"00
5Z00
41 .. 926
, ... 74
41 .. 552
60 .. 1U
... 95'
8 .. 91'5
... 009
9 .. 032
... 055
4500
41 .. "1
60 .. 431
6G .. 1!Ii)
1600
]700
UOO
3900
"o00
....
........
....
....
4) . . . . .
61 .. 059
6100)56
".0
:noo
ItlOO
UCO
4>JCD
35 .. 127
8 .. 622
.... 17
8 .. 906
8 .. 91]
11"'-8'"'_
-2.192
-1 .. "1
-0.1'11
0 .. 000
'8 .... ..,5

706
.....
-(G"-.....l/f
I "'UIITE
50 ..
0. ...
7.. 165
7 .. 017
7 .. 056
noo
noo
S"
40.""
n.
7 .. JJ2
.....
6F11-17.0073
0 .. 000
l ..
7 .. '"
f .. U7
lOGe
1600
'<
Cp'
DO
HO
---lIIMoIao---
1 .. 135'
1 ...,
1 .. 150
1 .. 231)
1500
::J'
GAS)
.....
1200
1300
1400
~
'U
(OH)
(IDEAL GAS)
---t
and C. W. Beckett, NBS monograph 20. May 29. 1961-
~.
g.
December, 1973.
75 (976);
!Z..
Sa9 (1911<).
o.:n'
a ... )".
0 .. 15)
O .. l'Sl'
Ike. 31. 1960; Mar. 31, 1966; Ike. 31, 1910,

July 31, 1972 (nS); JWie 30, 1917
H0
!o'
....
co
olio
01
:I
N
..
..
CD
SU LFUR HONOHYDRIDE (SH)
,,)
:r
iI
r...
~
SULFUR
MOttOHYDRIDE
( IDE A l
GAS)
T, IC
ir
~
,...
~
o~ooo
------,
-;'-11"_)'"
IHFUJTE
5) .. UO
29.
0 .. 000
3!J .. 31t
U .. 610
"thUG
'00
.00
5<0
J .. 152:
7 .. 578
7 .. 41'1
46 .. 111
41 .. 9'4
50 .. 662
"6 .. 130
"7 .. 0]2
',", .. 591
600
...i'"
000
.00
i'I)
..
1 .. 1115
7 .. nS
Ltt
200
CI
II
S'
Cp'
100
1 .. 214
1 .. 464
7 .. 511
1 .. 6ll
l .. lH
1000
1 .. IU
1100
7 .. '95'
8 .. 06'9
nao
llOO
UClO
1500
1 .. 110
8 .. 263
' .. 1~7
1600
1700
1 .. 422
8 .. 491
1 .. 553
1800
UCiO
lOOO
210(1
2Z0a
noo
HOC!
2500
2600
210C
280C
2900
2 .. Q21
'3 .. 111
541 .. 1.86
5S .. 01B9
55 .. 9(;9
50 .. 033
50 .. 580
56 .. 662
51 .. 100
51 .. 592
52 .. 061
52 .. 501
51 .. )59
!U .. QQ9
I .. UIS
5'9 .. 191
8 .. 661
8 .. 101
e.. l'SQ
8 .. 190
62 .. 063
62 .. 469
62.. 159
8 .. 860
6l .. 134
63 .. 595
I .. s:n
' .. 192
1 .. 92:2
"'"6..."no.....
...... 225
"' ... 15Z
49 .. 457
5~ .. 132
60 .. Z45
60 .. 112
61 .. 11'
61 .. 6)'9
8 .. 6(19
'3 .. 943
6" .. ,H9
8 .. 950
6"' .. 60<\
8~976
tr-w..
-2 ... 216
-1 .. 525
-0..161
0 .. 000
n .. u!
'5 .. 153
55 .. 4U
'5 .. 789
56 .. 091
'6 .. '84
14.. 511
i'Sell"
16 .. lEI!
11 .. 1<\2
18 .. 026
9 .. 147
9 .. 165
9 .. 1153
9 .. 200
2l ... 9'~
28 .. 841
2'.163
9 .. ;217
9 ... 234
9 .. 250
6111 .. 069
68 .. 291,
60 .. 13'
60 .. 32'
\)(10
al .. no
33.40\3
),\ .. 361
.. seo
9 ... 267
9 .. 283
\'C(
41700
<\'OCI
<\'900
5000
..
9 .. Z'9
9 .. 116
9 .. 31Z
9 .. 34.
9 .. '65
!SlOO
9 .. 382
5ZClC
'5100
9 .. 391
9 .. 415
5500
9 .. 450
,..
5600
51CO
seoo
"00
6(100
' .. 4]3
....6.
9 .. 4116
'9 .. 5M
9 .. 523
9 .. '542
,64; .. 1]4
69 .. 334
6 ... 5)1
611.. 123
.9 .. 912
10 .. 0"
10 ...210
10..,,,
70 .. 615
10 .. 109
17 .. 170
1l .. 16111
17 .. 16.
6)",lO~
61 .. 246
<\6 .. ~n
41 .... 0
4;1 .. 429
"
.. .110
50..)3"
-0.. 4-14
-0 .. "2
-1 .. 126
0 ... 04'
17 ..650
.1 .. 615
11 .. '2.1
11"'06
17 .. 592
17 .. 5'16
U ... 561
11.... S31
"'
U
U .. 516
11 .. 502
17 .. 481
-1 ....'3
-1 ..... 1
-2 .. 22'
-2 ... '94
-o . . on
0*
o.. on
0 ... (6)
0.011
0 .. 0'0
cm-
!:e~
1;.5.5
9.501
D.285
97.65
a.521
O.461.!
1.1123
509622
2670.6
56.8
8.785
0.159
1.428
(2689.6]
[".S]
[9.601]
(0.28S]
[53900J
71US
G'.
7931j.3
H'
8()a~8
1. 3ljS
71195
76708
Potential
!.ill
Mort"Ow
c.~.>
(1966)
Paber and Loosing (!:) (1962)
H S{g) .. HS+(g) ... H{g) to e-(g):

2
Dibeler and Liston (~) (196a)
Dibeler and Rosenstock (.) (1963)
Palmer and Lossing (~) (962)
Neuert and Clasen (~) n 95 2)
Rydberg Extr-apolll:tion
Electl"On Impact
10.IIOtO.0 3
Photoionization
Electron Impact
14, 27:tO. 04'"
Electron Impact
Electron Impact
14.43.tO.1
15,2 :to.5
10.5 to.l
III .4310.1
Heat Capacity and Entropy'"

Calculations were !!lade using the vibr4tional and rotational constants for the respective electronic levels from Rosen (.!1.).
Comparison of the results of the mere exact' treatment of Haa):' et al. (13) with those given in the previous JANAF '1.)
calculations (both used the same molecular constants for the gl:>ound st;;e) suggests errors in our calcul;,tions are negligible
above 400 1<. Below this, they can he appreciable. 1n particular, it is recorrunended that D,Oll!) kcal/m01. 0.01:( gibbs/mol. and
(lie; -
-O.G28 gibbs/mol be added to our v(llues of

ff29S )' S29B 411d Cp29S.
These errors result from dealing with the ground
state oct", i) as two separate elec'tronic S1;ates sepa.rated by 377.01 em-I.
.
The thermodynamic functions al:'e cl11culated using first:-order anharmonic COI'r-ections to -Ql. and Qi .in the partition function
Qt~~Q!giexp(-C2ti/T) The National Bureau of Standards prepared this ta.ble (2,) hy criti~al 4na~y:5is of data existing in
1972. l.Using molecu14r constants .snd bHf c selected by NBS (~), we recalculate the table in terms of 1913 fundamental constants
Q '"
1975 atomic weights (U.), and current JAMAr reference st.ates for the elements.
a.. un
Refel."'ences
0 .. 1)9
2.
- " ... 06(1
0 .. 150
0 .. 161
3.
1.
4.
5.
6.
7.
S.
9,
10.
11.
12.
13.
:::x::
!!l
J>
*The uncertainty given by tne authors was doubled because 'the 'threshold value was not cOI'l'ected to absolute zero.
<!2}.
rn
HS(g) ... HS'+(g) + e-{g):
0 .. 115
0 .. 121
...... 422
~I
2689.5
Source
-.2 .. 959
-3 .. 327
-1 .. 691
DIIe. 31, 1960; June )0, 1967; July 31. 1972 (NBS); June 30. 1977
-1
~!.e~
The previous JANAf q) selection for AHt'298 of HS(g) was Hackle's (~) estimate of 311.5!4 ked/mol which he dedved from
'the average of three independent determinations. Of these, the unct'tainty can be reduced in the detef'mination in~olving t~e
calculat.ion of 6Hf 299 of SCg) f!'Om 6Hf 298 of H2 S(gl, the ionization potentia.l of HS{g). ;wd the itppear',~mce potentl.al of HS {g)
from H2 S(g). A s\J.I1'III\a1'y of I;lrevious work on the ionization potentia.l is given below. Froll'l the spectroscopic and photoioniza'tion work we drrive at.t a. value of 6H0 for the reaction HZSCg) ;;: HSCg) + H(g} of S!L021.15 kcallmol. Using the apPI'Opri.."te
tnel"'I\l.Sl functions for each of the :specie:s (see tables for H SCg). HS(g). and H{g) C.V) and the selected heats of formation of
1
"2 S (g) of -4.90:t:O.2 !teal/mol (see H2 S(g) table q and H(g) of 52,10310.001 ked/m.ol (!!). one obtains 33.3tl.2 kcal/mol for
6.Hf 298 of HS(g) vers\,Js Hackle's (!.) value of 33.7:1:3 kcal/mol for this deterlhination. The new value is preferred because i t is
based on photoioni:z:ation rather than elec"tron impact studies.
-0 .. .366
-0 .. :532
-0 .. 299
-0 ..
-000016
0.001
0 .. 011
17 .. 611
17 .. 615
11 ..663
3 .. 61]
3 .. 302
l .. no\
Heat of Formation
-0~403
-O ... ,U,I
-0 .. 219
-0 .. 21.1
-0 .. 185
-0 .. 160
cm-
1979.8
E'E
F'.
-0 .. 521
6 .. 641
!:!.e'
lli
30S63
C'.
D'.
-0 .. 6a]
6 .. 210
5 .. 191
5.. 527
5 .. 1.51
It .. 7"
4 .. <\14
S',
-C .. 6Z1S
-0 .. 5161
C.. U5
0 ... 345
-0 .. 02"
-0 ... 3"
-0.. no
-H .. 120
62 .. 962
1l'
-C .. '9'4
-O .. Sll
-0 .. 107
-0 .. 143
-0 .. 131
-O,.IU
-0 .. 093
-0 ... 012
'1 .. 1"
62 .. 610
62 ... n
1J ..
1 .. 753
1 .. )11
7 .. 011
-1 .. 038
2 .. 563
2 ... 194
1.. 123
1 .. 453
1 ... 085
n .. UD
" .. 159
43 .. 699
-1 .. 960
4._
61 .. 058
61 .. 2)2
61 .. '03
61 .. 51'1
61 ..
,"_642
45 .. '516
-2 .. 714
-2 .. 0\21
-2 .. 113
17 .. 16~
17 .. 759
17 .. 755
1l.1",'
11.7.3
11 .. 698
U .. U2
11 .. 6'5
1 .... 5
1.0\,5
36 .. 220
62 .. 051
62 .. 21"
6ZeJ6.
62 .. !20
10.344
9 .. 9H
9 .. 606
9.235
]5 .. 293
.,:J6
10 .. 110\
17 .. 7%
6Q .. l0o
60 .. 111
38 .. 080
39 .. 013
39 .. 941
40 .. 182
1.3 .. 293
12 .. 926
12 .. 557
11 .. 151
11 .. 756
n.l3f;
17,.728
11'.719
11 .. 109
60 .. 51.
10 .. 91''9:
1'1 .. 1U
n .. 41~
10.. 610
]1 .. 600
13 .. 6f&2
-1 .. 6iS
-1 .. 0\'12
-1 .. 346
-1 .. 232
-1 ... 150
11.Tll
17 .. no
25.. 204
26 .. H2
21 .. 022
14.406
14 .. 03+
11 .. 820
11.41151
11 .. 012
11.U1
17 .. 742
tr.Hf198.15 ::: 33.3 .t 1.2 kcal/mo1
371.01
-1 .. 224
-5 .. 59'
-4.0:51
-3.1t9'
-3 .. 061
u .. ru
21003115
24 .. 2'8
'''~447
19.8:53
11 .. 924
14 .. 112
-1 .. 716
17 .. 718
11 .. 722
11.721
11 .. 732
-1
~
A2E+
-19.124
-13 .. 0'2
-9.'545
U.1I1
57 .. nZ
58 .. ,212
26 .. 295
11 .. 11]
17.. 760
17 .. 763
11.165
11 .. 768
ll .. 76'
59 ... 116
59 .. ]]0
" .. '531
S9 .. 71K
5'J..'lJ41
61 .. 930
17.. '''9
11 .. 914
" .. 105
20..6'9'
2.1 .. 5'95
22 .. 4931
51 ..615
511 .. 8'9'
'''''0
11 .. 1'"
l1 .. il,
" ..661
56
"
51 .... '212
57 .. 412
57 .. 725
66 .. 816
67 .. 126
67 .. 370
61 .. 6e.,
67 .. 841
68 .. 50,
61..1.21
26 .. 251
11 .. 1n
Usll]
17 .. 111
11 .. 11"
'~128
uoo
2t,
.... 119
65 .. 51<9
65 .. 906
66 .. 084
66")55
066 .. 61.9
'-200
JNFUUE
-6' .. 1'02
-31 .. 268
-1 ... 214
Jl.6,U
ll .. 220
9 .. 001
lIoo
33.. J49
10 ... '1'
ZI .. 615
21 .. 1"
'9 .. 02:4
9 .. 047
9 ... 06B
9 .. 089
' .. 109
19C'
<\.000
33 .. 149
:J3 .. 3L1
:U .. Ji!
'U .. 300
23 .. 944
lace
1<\00
350C
!.otICp
3z .. 6ta
3100
3200
16C
:'100
AGr
1Z.Q8'3
54 .. U8
,,,, .. 410
Gar
2 .. 2,"
3 .. 021
3 .. , ...
4 .. 550
131.. 329
lIHfO ::: 33.15 .t 1.2 kcal/mol*
Electl"Onic States and Molecular Constants
0 .. 181
1.. 5)3
10 .. 223
U .. 069
H .. 9Z1
12.17'9
n .. 643
'SJ.f3~
54 .. 109
GFW :: 33.0679
1.2 ked/mol
State
J3 ..
6..920
1 .. 132
1 .. 55<\
'1 .. 315
52~'91S
--
!:
Sigs.l5 ::: 1.16.74 .t: 0.01 gibbs/!l101*

Symmetry Number = 1
0 .. 01.4
6<\ ... 918

6' .. 223
noo
Do " 84.23
HS
GFW-33.0679
~-----~
(IDEAL GAS)
HS
( S H)
D. R. Stull and H. Prophet. "JANAf ThemocheJRical 'tables,1I NSRDS .. NBS-J? 1971.

H. Mackle, Tetrahedron. 19. 1159 (1963).
B. A. Horrow. Can. J. Phys. Ij.~. 21147 (1966).
T. F. Palmer and r. P. Lossiiii. J. M. Chem. Soc. $11. 10661 (1962).
v. H. Dibeler and S. K. Liston, J. ChelL Phys. ~9.li'e2 (1968).
v. H. Dibeler and H. H. RosenstocK, J. Chem. PhYi, 39, nos (1963).
H. Neuert and H. Clasen. Z. Na.turforachung 79. 410 IT9S2).
CODATA Task Group on K&!y Values for 'I'hennodyn4l1Lics Final Set of key Values for Thermodynanaics _ part I, November, 1971,
S. Abramowitz at AI. r U. S. NatI. But'. Std Rept. 109011, 239, July, 1972.
CODATA Task Group on FW1d4.lDl!ntal Constants, CODATA !UITitin 11, December, 1973,
HS
IUPAC Cou.ission on Atomic Wei.ghts, PuN Ap?L CheJf\. 47, 75 IDn}
B. Rosen, "Spectroscopic Data Relative to Diatomic MoIi'cules," PlSrg4l'OOn Press, Oxford. 1970.
L. Saar. A. S. Friedman, and C, N. Beckett~ NBS Monograph 20, Hay 29, 1961.
SILICON MONOHYDRIDE (SiB)
SILICON
(IDEAL
T. "K
....0..0.
'0.
'0.
'0.
.0.
::r
II
li
::u
II
52.368
53 .. 531
54 .. 562
55.4'93
56 .. :H2
11..9U
(.1.)
11 .. 16.1
79.162
76 .. 502
-" .. 6n
(.1.)
B 21:+
oU'.5II!IIl
48.120
90 .. 022
89.'15
89 .. 714
-:U.4.J9
<;!.>
D 2.
1: 21:+
48.119
2 .. 190
89 .. 5)3
1!19 .. 351
89 .. U'1
13.875
H .. 281
68.710
-26 .. 909
50.485
51 .. 029
2 .. 944
looH1
4..501
5 .. 113
e"'991
al.IH6
66 .. i65
63 .. 637
88.631
,U.12B
58 .. 6)5
56.157
53 .. 694
51 .. .l46
"'.325
0\9 .. 916
51.548
1800
1900
2000
1 .. 6'0
8 .. 74.
8 .. 801
8 .. 8415
8 .. 8'91
".301
60 .. 810
61.:131
61 .. 80'9
62 .. 264
51 .. 8U
54.211
SIt II 592
5,. .. 960
5S ll 'U
2100
2200
Z!OO
2400
2500
a .. 931
1 .. 961
'.001
'&033
9 .. 063
62 .. 698
61 .. 115
61.SH
63..898
64.. 261
S5 .. 655
55",'985
56.303
56 .. 6J.2
56 .. 9U
2600
lUD
.nOD
2900
3000
9 .. 092
9.ll9
9 .. 146
9 .. 112
' .. 198
6 .... 4Z)
60\ .. 961
65 .. 299
65.420
6S .. '932
57 .. 201
57 .. 482
57 .. .,.,5
58 .. 021
)lOa
3200
9 .. Z24
9.Z49
9 .. Z75
9.301
9 .. )211
66.23"
66.Sll
6' .. 812
61 .. 089
9 .. 355
-HOD
,.200
"'00
9~)n
9 .. 41.2
9.442
9 .. U!
"00
4S00
9 .. 505
9 .. 5]8
9 .. 57)
9.608
9 .. 645
46000
4700
UOO
4900
5000
.....
5700
5800
5900
6000
6..132
6 .. 964
7.805
8 .. 656
9 .. 515
LO.381
U.l!U
12 .. 1.30
ea .. 4~n
88.272
&5.080
87 .. 861
.... S95
-U.l52
-u.nl
-16.061
-!l .. ta.
87 ... 61'l
75 .. 464
'F5.292
75 .. 122
74 .. 951
48 .. 809
46.493
44.19...
43 .. 104
"1.424
-6 .. 667
-5.971
-5.4)9
-4 .. 95.
-4.527
39 .. 152
la.081
16 .....:u
34 .. 784
18 .. 391
14 .. 181
14.bO,
14 .. 4)8
1<\ .. 267
74.094
)3.1~
-4 .. UT
-3.784
-3 .. 462
-.1 .. 1.67
"'2.191
581127'9
19 .. l98
20 .. 209
21 .. 122
Z2.018
2l .. 9n
73 .. 92l
B.149
73 .. 575
13.402
73 .. 229
31 .. 506
Z9 .. 117
28 .. 256
Z6 .. 642
25 .. 030
-l.648
-l ..418
-.2. .. 206
-Z.008
-1.823
!HI.'531
2).81&
61~lS9
58 .. 77&
59 .. 016
59.249
59 .. 477
24 .. 801
2~h 728
26.656
21.5188
73 .. 056
12.183
72 .. 10'
12 .. 537
72 .. 364
23.'t26
.H .. I1O
20..4:3111
l&'M'
11 ..
-1.6'2
-1 ....91
-1.340
-1.199
-1..066
61.'22
61 .. 8M
68 .. 1::W
61 .. 315
68 .. 61.0\
59.700
59 .. 911
60.1M
60.338
60 .. 5'tl
28.522
2'.459
30 .. 198
-19 .. 770
17.1"
18 .. 790
19 .. 836
61 .. 841
69 .. 018
".103
60 .. 742
60 .. 931
-20 .. 133
-l.O .. 204
1)",011
13 .. 90D
14.791
15 .. 1..86
16 .. 584
11 .. 4>86
:n.]u
32 .. 287
0.'
2.1 .. 911
-ZD .. Z13
-ZQ .. )41
-20 .. 403
22 .. 979
24 .. 0.12
25 .. 086
26 .. 140
21 .. 201
-1 .. 225
-1 .. 25.1.
-1.215
-1 .. 298
-1.321
-19.916
-19 .. 989
-20 .. 061.
lo .. aat
.9 .. 5023
69 .. 739
61.UO
61 .. 318
61 .. 503
9 .. 723
9.764
9 .. e06
9 .. 850
" .. 952
70..160
10.366
70 .. 561
70 .. 766
61 .. 684
6.t..862
62 .. 037
..2 .. 209
62 .. :na
18 .. 032
)9 .. 002
39.'16
40.955
"1 .. 938
-20 .. 412
-20 .. 53'S
-20..595
-.lQ.651
-20.709
21 .. 2:60
29 .. )20
10 .. J80
31.444
U.S04
-1. .. 343
-.1..363
-I. .. )U
.. 1 .. wz
-1.421
9 .. 894
9 .. 940
ge987
l.OeOl4
10.0n
70 .. 961
11 .. 154-
62. .. 545
62 .. 708
7l~3"
62~al0
1I. .. 5U
11 .. 715
63 .. 028
.3.185
42.,925
4l .. 917
" .. 9ll
-20 .. 162
-20 .. l n
-20 .. 859
-20 .. 904
-20.9"
'u .. 514
34 .. 638
35.106
]6 .. 171.
37.139
-1. .. 4.19
-.1...456
-1 .. 412
-1. .. 485
-1 .. 504-
Ja.no
-1. .. 51.9
-1 .. 5))
"'1 .. 54'
-1.560
-1 .. 573
i.O .. UJ
10 .. 184
lQ .. ZU
10 .. 2:11
10 .. 140
"~j,.9l4
"",920
11 .. 191
63.ua
41 .. 931
-20 .. 985
12 .. 077
6J.490
4&.946
-21 .. 020
49 .. 961
-21 .. 05,)
72 .. 255
63 .. 640
1Z.. 4JO
181
50 .. 993
-Zl.08Z
63 .. 931
5.2 .. 025
-U.l08
lZ"'04
Dec. 31. 1960. Dac. 31, 1969; Dec. 31, 1916
.3.
Be ;: 7.11996 em
)9 .. 98.1
41.. 051
42.120
43 .. 1'90
1* ClII- i
&i
2.n kCAl/ ...l

HS I
2.0 ke&1/lDOl
90~O i
1112.83
(21510l
'r-
ln93.0aa.
[211730]
2+
31899.8
"20111. 80 ClIl- 1
II.!
c..
Z
52399.19
tl:I x
= 35.51 CJI\i-1
e e
-1
(Ie = 0.2190 em
-1
,.
,.
31909.7
48510.11
'TI
0'
r.
::
L S201
oooi
::z::
IT!
Heat of FOI"I'Mtion
Verma (4) has derived an upper limit for the diSSOCiation energy of 24680 crn- 1 OO.S kcal/mol) from prediseociation in the
B 21:+ state.- Hildenbrand (5) has applied an ionic-covalent correction to the lineal" Birge-Sponer extrapolation and obtained
DO "
70 keal/mol.
Rao And Lakshman
(~)
have estimated the ground state dissociation energy of 2!t0!t.O cm",1(68.7 kC41/moU from
an evaluation of 'the potential energy cu.rves and Franck ... Condon factors. This last number. Dg :: 68.7 kC41/1110l. is adopted and
may be compared with the average per-bond a.tomization energy of SiH.. {g) of 75.7 kcal/mol. The D JAHa.8 ratio is 0.227.
For
O
Sir/Sir .. the ratio is 0.230, for SiCl/SiCll!. i t is 0.233 and for SiI/SU it is 0.21150 (1). The adopted DO and JAMAr auxilary
II
d4ta
-1.077
-1 .. 110
-1.141
-l .. UO
-1 .. 198
-1i~ .. 84]
(l)
-22 ...155-
-1.0 ... 619

-9."1
-8 .. 1112
-1 .. 467
A 2.
(:{)
-60.04"
-U.14'
",-
<!)
(l)
-.Z . ",
31.. 236
)4 .. 188
35.1.4]
36 .. 102
,)1 .. 065
9~6a"
q)
0 .. 013
0.131
1 .... 53
S2 .. 0'U
52.515
52 .. 961
53 .. 39'9
" .. 150
5' .. 7~1
State.
(!l;;:r.-
0.000
47 .. 306
-2.205
-1..,.'
0
-0.113
2I~O'1f
Electronic Levele end Qu,&ntua Weights

Ref
I"FINlTe:
-190.710
51.122
nco
...Ii!:"
7 .. 451.
7.636
,.9.
!H.026
AB1198.15
19.600
11'.219
53.1!II)9
47 .. 9611
"7.106
51 .. 646
58.520
5100
5)00
''''00
'500
<
47 .. )50
Itt It
41.)06
0Hf8
89 ..600
89.891
90 .. 066
'O.allt
UflfelT!!:
8 .. )69
l'
1 .. 190
1.180
1'.285
.. 41)3
8.465
8 .. 5150
1 .. 6Z~
:""
!.
0 .. 000
39.J.S5
"
Jr-H"_
c;.rw
0.05 gibbaJaol
Los IC.
1.251
3600
3700
nOD
1900
4000
_....
't
4Gr
1.200
!lOO
141-00
1500
:nOQ
3400
3500
III
0 .. 000
7.104
1 .. 171
7.191
Sige.lS = 1t7.a06
dHl"
-(C'-r. .,"
1100
noo
'<
S'
Cp'
.... ---~
1 .. en
1 .. 983
8 .. 129
1600
~
"II
-----
HS I
(SIH)
GFW-29.094
1000
0
'00
::r
MONOHYDRIDE
GAS)
(IDEAL GAS)
D~ :; 68.7 't 2.0 kea.1I1101
(V
lead to AHfjj :: 89.6 ked/mol.
The allowed error of t2 kca1/mol includes the upper limit value of
DO'

The observed and estim.!!lted electronic levels are t&.ken from Herzberg et a1. q>. Jordan (!.), and BolliM.rk et a1. (!)
as indicat.ed. Wirsam's (8) ab initio self-consistent-field and configuration-interaction calcul.stions predicted the electronic
level fOr the "r- state a~ 6430 a.nd 8275 em-I respectivcely. Substitution of 6"30 em- 1 for the adoptfld Jordan estimate of
l
21510 crn- increases the derived ent:ropy starting near 700 0 K; at 6000 1< the entropy is 0.85 gibbs/mol higher.
The rotational and vibrational constants are those selected by Rosen (9).
The ground state is treated as two distinct
levels 'because of the splitting of the ground state as expressed by the spi~ coupling constant (A " 142.83 cm- l ). This
approxittlAtion gives slightly biased results at loweJ;' temperatures which ar-e 4l1owed for in the :to. OS gibbs/mol error assigned
to S298'
~
1.
2.
iI:
o(")
::z::
iI:
IT!
~r~
m
rIT!
In
.....
M
fI)
G. Herzberg, A. Lagerqvist, and B. J. McKenzie. Can. J. Phys. ~, 1891 (1969).

p, C. Jordan, J. Chern. Phys . .!::. 31.j00 (1966).
!.
::a
c:
3.
P. Bollmark. L. Klynning, and P. Pages, Phys. Ser.
It.
R. D. Verma. Can. J. Phys. ~. 2136 (1.965).
219 (1971),
5.
6.
D. L. Hildenbrand, private cOJlElunication. Douglas AdVAnced Research Laboratories, Huntington Be4ch. Calif . Dec. 30. 1969.
T. V, Ramakrishna Rao and S. V. J. Lakshm4n, Physica (Utrecht) !!. 322 (1971).
7.
JANAF Thermochemical Tables: SHg), 3-n-57; Heg), 6-30-74; SiF{g), SiCl(g). SiHg), 12-31-76;, SiFij(g). SiIl.I(g), 6-30-76;
SiC1 {g). 12-31-70.
4
B. Wirsam. Chem. Phys. Lett. !.Q... 180 (1971).
IT!
8.
9,
B. Rosen, Ed., "Spectroscopic Data Relative to Diatomic Molecules .... Pergamon Press. New York. 1970.
oooi
!:>
!-3
"U
"U
r-
IT!
iI:
HS I
...
:....
:I
CD
.jIoo
CD
!'
GfW ::: 2.0158
(REFERENCE STATE - IDEAL GAS)
HYDROGEN (H )
2
:')
:r
D
~
o to
HYDROGEN"
(REFERENCE
( H2 )
DIATOMIC
1D E A L
STATE
GAS)
DO "
GFW=2.0158
...
::J
...
T.""
lOa
lOO
:!.
.....
..
:II!
i='
!"
,.,
ID
CD
103.267
:!:
Grour:d State Configura'tion
29:1
~---gibb5/mol----
Cpo
S"
-(G'-......)(f
tg
_ _ _ _ _ tCIIIl./moi
IF_Hc_
dRI"
dGI"
J.OO(')
J.uOO
I '!FINITE
-2~O24
0 .. 000
Oc,)OO
6.72.9
l4.04.t1
-1.301
l8~
-O~b63
v.OilO
J.OOO
OcOOO
6.5bO
b.8q ....
37.1I. 7
31.82'9
OGOOQ
H~Z07
0.000
Il~OOO
CcOOO
514
H.l07
Vibra'tional and Rotational Levels (em-I)
Log Kp
0.000
Il.QIJO
Direc't SUJlUll4tion of Electronic GroW1d State:
0.0,)0
0.000
E ::; G - Go .. r ;: G - Go + BZ - DZ2 + HZ3 -
vGu13
iJ~OOO
0.000
;,)G
u.OJO
0.0110
0 .. 01l0
31.994
701
1.406
32.572
33.153
l.lot.
2.aOS
3.514
4.225
4.943
0.000
0 .. 000
0 .. 000
0.000
0.000
"'0
.00
500
6.89')
6.974
&.'193
3l.250
3;.247
H.uOb
31.201
Jl.'tN
000
100
dOO
1.0eq
1.vJb
36.082
37.164
1.DS"}
.00
1.14'::
3d.li)7
38.944
1.000
1.21~
3'1.700
H.Hlt
34.250
3'<.75a
uoo
1.3~9
4J.3Ql
35 .... .j9
5.b69
1200
7.40'{
7.~IO
41.033
4L.t-30
42.190
42.719
35.695
36.129
36.542
3b.931t1
&~-405
1300
37. Hit
31.675
3H.023
3S.357
38.6N
1400
1500
1.6b
1",,00
1700
7.821
4';'.220
7 ~ <,Ilu
43.b96
11300
H. ,J16
8.106
44.153
410.58<;1
8.L'1J.
4S.007
H.275
45.40<;1
45.7'15
3d.<,l~O
46ole.S
39.51:11
46.529
4lJ..(H7
40.137
i'1CO
2000
2100
1.119
zzuc
1::\.354
HOO
a.it2d
6.499
6a566
2400
2500
3'J~
1.'1\)
3'i~863
0 .. 000
G ~ 4403.S66Y -
Q .. O!)Q
0.000
0.000
0.000
0.000
o.o~o
o.o~o
0.000
0.000
o~ooo
0.1)00
0.000
o~ooo
OcOOO
IJ~OOO
,~ ~'H
J.uGO
1.90r
a~6 74
0 5 000
!)5JIJO
0.000
O~(JOO
O.OOu
v.Doa
0.000
".451
10 .0B
0.000
U.03~
0 .. 000
0.000
O.. O()O
0.000
0 .. 000
0 .. 0,)0
1l.s41
l.2.bSb
v.ooo
0.000
0 5 000
0.000
0.000
JoO;)O
0.000
13.419
l-4 .. Jll
15.150
15.",90
16.a49
J.OOO
:) .. ,)00
0.000
0.000
0.000
;)~OOU
0.1.100
,)~ooo
o~ooo
0.000
0.000
! 1. 709
18 a :>7$
19.".>\8
20.320
21 .209
0.000
0&000
0 .. 000
0.000
0.000
u~ooo
.J .. OOO
O.JOO
:).(l00
0.000
d.dQ<,I
8.664
41::\.466
<01.396
BeO
3200
a.'H7
8.969
9.020
9.069
4e.757
3501.1
9.11d
4Y.3ltl
49.S8d
49.652
41.629
41.656
.. 2 .O7~
42.295
4l.501
22.098
BOO
34.)0
3600
3700
9.165
9.212
9.25d
J'iOO
4.}OO
9.304
<,la'l49
50.109
5J.361
50.607
5Je848
51.085
42.715
42.:)lS
43.111
43.312
43.50lt
Z6.620
27.539
26.-463
29.391
30.3Z4
0 0 000
30VO
O.JOO
0 0000
oJoOOO
0 0000
O.O\)O
0.000
OeOOO
OeOOO
OeOOO
51.316
51.5 ... 351.1'65
5l.<;Ia.4
52.19d
43.0"1
43.816
44.056
>\4 .234
4lt.409
31.261
0 .. 000
0 .. 000
0.000
0.000
OsOOO
OeOOO
0 .. 000
00000
0.000
O.OoJO
52.409
52.b1b
44.580
....... 149
44.915
45.079
itS.2.i9
0 0000
OsOGO
0.000
0 .. 000
0.000
O.DOO
0.000
0.000
00000
0.000
0.000
0 000
0.000
0.000
0.000
0.000
0.000
0 .. 000
0.000
0.000
BOO
2i100
4~.O41
41.:10
"'.3'113
4200
4300
4400
4jOO
9.~37
9.52l
9.564
4600
9~b05
4700
41300
4<;100
51)00
9.&45
9~ba ...
9~ 122
9~ 756
5100
52(0
5)00
5400
5500
9.194
9.621
9.059
9.690
9.918
5).410
9.945
9.910
5600
5700
5aOO
5900
6000
9.~BO
9.992
10 .. 012
10.030
52.SaC}
5~.O19
53.2lt>
40.403
40.6bl
40.913
4lolS7
2l.993
23.892
24.191
2S.70b
J2~202
33.148
)4.098
35.053
3b.Oll
}b.974
37.940
3~.910
39.884
v.OOO
45.390
ItS.SS4
1t5.107
4'S .. S59
40 .. 86.2
53~q1Z
54.1S4
4b~OOti
44~
805
0.000
0.000
0.000
0.000
0.000
54~3l3
"~155
54.509
54.683
46.300
46.-443
46 .. 584
46.723
it'S .. 798
.ltb.79<\
47_792
U .. 192
49.795
0 .. 000
0.000
0.000
0.000
0 .. 000
53~61JO
53.788
5"'~854
550.022
H.dlt)
42 .. 827
"3.~lS
March 31. 1961; March 31, 1977
00000
0.000
0.01l0
0.000
v.OOO
0.000
O~OOO
0 .. 000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0 .. 000
11 .. 000
0.000
O~OOO
0.000
0 .. 000
0.000
0 .. 000
O~OOO
0 .. 000
G~GOO
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
O~OOO
O~OOO
0.000
O~DOO
0.000
O~OOO
0 .. 000
0 .. 000
lt
123.8573y2 .;. 1.87269y3 _ O.173514y4 .;. 9.93128xlO- 3 yS _ 4.38015xIO- y6
3
3.16997Y + 0.15S932y2 _ 4.60094xlO- 2 yJ .;. S.72205X10- Y4
4
5
6
5
_9.5920hlO- y + 5.31722xlO- y6 _ 1.21393xlO- y7
60.8904 -
0::; 4.6573xlO- 2 _ 1.50SSx10- 3 y _ 2.738S:dO- 4 y2 .. l.02l<2xlO- 4 y3 - 1.172xlO-Sy4 ... ij.68ltxlO-\5

H::; 5.224X10- 5 _ 7.240xlO- 6 y .;. 9.619.l0- 7 y2 - 4.S3SxlO- 8 y3
L = 6. 70xlO- 8 - 1. 426xlO- By ... 1. JS8:dO- S yZ
v
::; 14. J max ::; 3S-32v/vma.x
max
Normalized statistical weights::; lIZ. (even
o~oao
0 .. 000
0.000
0.000
0_000
0.000
LZ~ . . . .i' G - Go .;. BZ - DZ2 .. H2Z 3 /{H+LX}.
where Z ::; J(J+l>. Y = v+1/2. and we omit subscript v on G. F. B. D, H. and L
O.. LlOO
3000
do03l
8.692
8.752
0.000
ocoao
I).oao
41 .... H
47.541
41.S56
411.166
2000
2100
H2
AHfO ~ a kcalfmol
aHf
~ 0 kca1hoo1
296
Symmetry Number ~ 2
0.003 kcal/mol
Si9S.15 = 31.207 :!: 0.008 gi~b!!JDOl
III
III
6000 K Ideal Gas
H2
J)
and 3/4 (odd J)
Heat of Formation
'Zero by definition.
C~paci ty and Entt'o.2Y
These are calcul<:tted by direct sUlll.tniition over vil::n:'ational-rotational energy levels of the electronic ground stat:e.
We performed the direct swumation with an eX'tended ven;ion of a program writt:en by W. H. Evans and provided th;ough cooperation
(')
of D. D. Wag,man, both cf the U.S. National Bureau of Standards. Contributions of excited states (T >90QOO CID-~) are negligible
o
at 6000 K. Polynomials G, B. D, and H iU' our fits of data from Stoicheff (1), Herzberg and Howe (2) and Ra.nk et al. (~. ~).
l>
Heat
We est:i.mate polynomial L such 'that our approxi..au!.tion (,.. ,,) for 'the infinite-series
m
ooof
vibrational-rotational levels have been observed spectr>oscopically lind the t:heoretical calculations (7, 5) provide the best
available extrapolation to high values of J. Accuracy of the thermodyn.:unic functions near 6000 K dep;nd; on this e'Xtrapolut:i.on
quantUl;l. number.
We a.ssume 4 linear approximation (.,) for the limiting values (J;uax) of rotational
Values in the Jma'X eq .. ation are est:imated from theoretical calculations
contribution (R In 4) to entropy and gibbs-energy functio;1.

We adopt artha-para "equilibrium" 8 as the reference st4te at all temperatures.
2
(1.,
&,).
We omit the nuclear-spin
The previous' JANAf reference state (~)
referred to "normal" H2 (75% o!'t:ho and 25\ para). Our new t-eference state has significant changes in Cpo. S", and H -H 298 at:
100 l< "nd slight chang~s at 200 K. Us'! of "equilibriUlll" H2 as a reference s"'tate was proposed on the NBS H.;2 table (~) Which
discusses 1.hree alternatives. Preferred alternatives are either "equilibrium" H2 or flnorm.al" HZ.
"Normal" H2 is the form
always encoun'tet'ed except in low-tempel:'atlJl'e generation or c.s.talytic ortho-para equilibration. Use of "normal" H2 involves a
possible complication, depending on the choice of zero energy for ortha-H . rf 1tie chose the lowest alloW'ed level
2
( ... =0, J=l instead of v:::O, J;;O), then H~9S-HO would be 0.254 kcal/mol less for "nonDal" than for "equilibrium" H2 .
This would
for all speciil!!.s involving hydrogen ,,!, !.Q,). No such change W<luld occur i f we
298
chose the lowest level ('0'.::0. J-"O) as the energy zeI'O fo!' ortho-H 2 "EquilibriWll" H2 is the fot'lll which parallels most
change the difference between AHfO and t.Hf
sub6tMces, i.e., those maintaining equilibriUllt among .all rotational levels (9).
JANAF values and \Jl1certainties Ili"'t 29B.15 K are tholO same as those selecte~ by CODATA (10).
Previous thermochemical tables
based on direct'-sl.mlllll:ltion calculations of Woolley et al. (!) include that of GUI'vich at .al:-CQ) and that of NBS-JAMAF (1, !).
Differences of the new JANAF values frOm the NBS table are greatest near 5300 1<. :reaching maxima of 0.005 gibbs/mol in so
and 0.018 ked/mol in iLf-H29S' Differences from Gurvich et aL at 6000 K are a. a06 gibbs/lIIol in So and O. 030 Kc~l/mol in
EITol'e larger thtln these difference a arise froom uncertainty in extrapolation of the rotational levels.
HT-H 298 .
References
L
B. P. Stoicheff. Can. J. Phys. l2.. 730 (lSS7).
2. G. Het'zberg and L. L. Howe. Can. J. Phys. 37, 636 (1959>3. J. V. Foltz) D. EI. Rank, and T. A. Wiggins-;-J. Mol. Spectroac. 21, 203 (1966).
~.
U. Fink, T. A. Wiggins And D. H. Rank. J. Hol. Spec'trosc. lB, 3N (1965).
5. G. A. Khachkuruzov, Opt:. Spectrosc. 30. 455 (971).
6. H. W. Woolley) R. B. Scot:t, and F. G:--Brickwedde. J. Res. Natl. Bur. Std. "'1, 379 (l9i1B).
~: ~AR:; ~~:~~!J~~T:I~:~e~~Roi:Ni~~: i;~~: ~.
9.
10.
11.
H2
1t90S (1967).
S. Abramowitz et Ill., U.S. Nat!. Bur. Std . Rept. 10904, 239, July, 1972.
lCSU-CODATA Task Group, J. Chem. Thermodynamics 4, 331 (1972).; !, 603 (1976).
.
.'
L. V. Gut'Yich, G. A. Khachkuruzov et a1.. "thermOdynamic Properties of Individual Substances. VolutDe II," RUBs~an Ed~t~on.
Moscow, 1S62.
en
yields high-J -rotational levels in
t'easoneble agreement wit.h the theoretica.l values of Waech and Bernstein (7). Maximum devia'tions in our f values are about
:!l!.OO C1!l-l, these occut' near l'::v:=." and 29,:::,J,:::,36 which is far into 'the extra;olated region of f.
Only sbout one-'third of the
and on the rotational cut:off procedure.
:r::
l>
(IDEAL GAS)
HYDROGEN DIATOKlC UNIPOSITlvt ION (H2)

D~
HYDROGEN.
(IDEAL
T,
I(
DIATOMIC
GAS)
UNIPOSITIVE
GFW-2.01525
----""""".... - - Cpo
S'
-(G"-H". .l/T
...
,.. ,....
10.
z
.OO
.oo
uaa
....
JS .983
2...,,2La'.
.351 .. 111
359.:31.9
3.6"
)59 .. &13
4.,"'1114:
360 ..,,"2
.15.1. ....9
:550 .. 1'11
34' .. 5315
MIl.zoe
s.,l43
361 .. OZl
)46 ... 11
8.2.60
43.684
4ih.409
95 .. 0ill
45 .. 124
<\6 .126
8.<9050
2200
2.300
2400
25"0
n
:r
CD
;:J
::u
III
=--
..
C
III
11
<
....
~
~
:z:
jA)
....
40.421
40 .. 119
,u.ZOl
'ii.. Sla
41.925
9.2J9
.;..a.us
9.324
9 .. 1&08
49.. :J68
412.. 269
"' .. 80.
412 .. &02
42 .. 9Z4
9.492
9.5n
9 .. 659
50 .. 224
50 .. 62'9
51.022.
U .. 217
t,J.5+O
1.6QZ
'11 .. 413
361. .. 611
J62 ..20S
..... I4.i
3"3 .. 404
364- .. 005
1,0.155
11 .. ,z ...
A.z.U9
364 .. 607
145 .. 209
3.45",810
1l..Q6Q
366.412
.161 .. 014
. . . 9S
1 .. 142
U.910
)67.616
14.9Cl1
Ue.4 ..
1 .... 119
11 .. 143
J.8 .. 70S
361",.",
369 .. 424
1l0 .. 1U0
It.US
20 .. 653
2&.639
22 .. 6.31
l.l..U4
310 .. 611
)11 .. 245
371 .. OS5
372.4681
In.03)
3.8 .. 2.J.'
3100
3300
3,,00
3500
10 .. 1.18
10.. 181
10.U8
.LO.288
10.. 330
53~ ''''
53..... 11
53... l.86
U .. 200
45.453
.... 5.101
45 .. 9.3
46.181
2".643
25.658
2'.. 619
3JJ .. 700
374 .116
314- .. 915
21 .. 705
2&.1)6
.375 .. 553
316.112
3600
3100
lO .. seS
10.. 391
3800
I.O .. ~08
I,O.. U7
.5+ .. 682
5+.. 961
SS .. Z~
55.515
5~ .. O9l
504.. 391
44.~,z
...... 615
".940
......
+60 .. 4.1.3
29.. 1U
la.8C9
31 .. 849
32.890
33.. 932
].".973
36.Q13
4000
lo...UC&
ss.ns
4-6 .. 863
41 .. 0lU
1tl.. 2t;S
uoo
10.. 408
10.190
10.)65
10.332
1.O .. 29t
56 .. 03S
56 .. l86
5c& .. 530
Sit. 768
57 .. 000
H.505
"".111
41,,-914
4S.HZ
48.301
10... 2"
10.191
10 .. UZ
10.068
9 .. 998
57.226
51 .. 445
51 .. 6.59
51.86'
58 .. 070
.J.90Q
:r
!II
40 .. 010
....,
43 .. 8:U
44 .. 1""
noo
'<
18.663
J9 ...Ul
39.510
:Sl .lfQ2
51 .. 774.
5Z .. UO
52 .. 479
5.2 .. 819
,HOD
2800
2900
.l000
"U
9~06:;
9.152
".89S
H.4-3'
H .. 951
4a.4U
.3&.1'"
-4200
'\300
.400
.5QO
1\601)
.100
4800
... 900
5000
5100
5200
....
5300
. . 0.
5600
SlOO
5800
S900
6000
9.92S
9 .. M9
9 .. 769
9 .. 687
9 .. 603
9 .. 511
9 .. 430
9,,342
9 .. 25~
9 ... 165
58.268
58 .. 4160
5&.6.6
""U9
48 .. 687
48 .. 811
49.053
49 .. 231
37 .. 051
38..08"
39.. 117
4,0.. 1441
41 .. 166
42.182
413.192
441.1950
"SOUl.
59 .. 005
41'.. 406
419.579
.9.7418
49 .. 915
50 .. 018
.6.180
.1'.161
41a.. l n
4'1.. 099
59 .. 118
59 .. 1.5
59.SU
" .. 6.1
59.822
50 .. 2.)9
50 .....91
50.553
50 .. 706
50.857
51.002
5:1.. 9"'1
se .. eze
50.055
'.1.110
53.,191
Sept. 30, 1977
H2
[357.235] kcal/311lo1
LZ~ + ~
2 3
G - Go + BZ _ DZ2 + H Z /(H+LZ),
.s".
r.
B. D, H. and 1
re = 1.057
Y .. o.o:n '[2 - 0.0013 y3

H::; 1.75x10- 5 _ 6>:10- 7 Y;
A (!. !1)
and L:: 1.6x10- e
" Ie and N
::; 41 - 33V/V
max
max
JruiX
345 .. )10
'43 .....
...........
-12.1.203
-109.. 520
-95 .. 411
-',,*551
-'15 .. 196
-".6'1
....:t
l6
-5l.541
3.o .. 1l6
9 .. 014
-Sl.Ul'
-49.402
311 .. .192
335 .. 6U
333.911
312 .. UO
.1.10 .. no
-46 .. 015
"43 .. 153
-40.54)
-.n.203
-.J4..094
15.4256 eV <124419.4 em-I) based on the spectroscopic studies of
Takcz.:awa <..) and Herzberg (); in both studies 'the ~su1ts were derived from extended Rydberg series. The more recent work of
Herzberg and Jungen (1) provides a more accurate experiment"l value 'for the ionization potential due to the recognition of a
pressure shift whieh :,as fel'1: '1:0 be negligible in the earlier study (6). The theoretical value, !P = 1241<17.3 em-I, is in
Heat Capacity anC! Entropy
:nZ .. 72Z
310.6$Z
-22.631
182: .. 1~
383 .. 295
383.Ml
275 .. 1"
,272.162
2:70 .... 05
268.036
21115 .. 611
381 .. 131
(~) had earlier recommended IP ::
-24 .. 798
-25 .. 643
-24.56.9
-,H .. "'7
286.M5
28"' .. 365
282 .. 011
279.76.1
211 .. 442
~a.219
This ionization potential, IP ::; 12111117.2'10.4 em-I,
:n .... as
316 .. 799
31 .... 111
119.&15
380 .. HO
lIU .. 019
381.601
382.17"
388 .. 717
189 .. 141
]89 .. 558
H +(g).
2
and the nonadiabatic correction of Bu."1ker
-U",CSD
-11."1
-1. .... 74
-16.316
-U .. J8S
387.372
r:; ground state of
-29 ... 31'

-26.04.!
291.. 818
295.615
2'93 .. ]96
291 .. 161
"6 .. 418
386 .. 900
'..>
is recommended by Rosenstock
as the definitive value. The IP or fr.RfO value is converted to a. AHf298 value for H2 +(g) by
including JANAf (,V enthalpy differences (H O - Hiss) for H +{g). H 2 (g) and e-(g), 6Hf
should no't be intnpreted as a room2
29S
temperature ionization 'threshold due to inclusion of these enthalpies and to threshold effect:s noted by Rosenstock et al. (4).
excellent agre~en1: (0.1 em-l) with our adopted value. This theor'!t:i~al value, as discussed by Herzberg and Jungen q), is
essentially the value of Hunter and Pritchard (2,) with the relativistic and Lamb shift corrections of Jeziorski .and Kolos (!)
:316 .. 790
lJl.. ",05
311 .. 011
318 .. 62.8
319 .. 234
~4 .. 379
2
ortho- and p81"4-hydrogen which converge to the x 2
-3... 1,13
-;U .. 442
-)0.. 851
-.U .. lSl
.i84 .. 905
The adopted value for the heat: of formation of H2 -+ (g). bHfg ::; 355. 727l:0. 001 kcal/mol. is based on the ionization potential
(.!). These authors studied in high resolution absorption two Rydhel"g series of
of H (g) determined by Herzberg and Jungen
32:1 .. 461
.]26 .. 51,
32415
122 .. 1"
)ZO. ,.1
.i08 .. 501
306 .. " 1
).0 ...... )19
302.~ 169
)00.002
385 .. 419
385.92ft.
Heat of Forma:tion
Rosenstock: et al.
288 .. 'U.
-20.929
-20 .. 1~
-U'."',U
-18.733
-15.219
-11t .. 197
-1"' ..3.16
-n.e.6
-u .. -\""
-U.. 01D
-12."3
-uon"
-11 ..955
-11 .. 612
263 .. 266
l60 .. 166
2Sa.,Ul
256 ... 038
253.610
-10 .. 9.4
-LO.658
-.10 .. :)62:
251 ... 114

248.129
246 .. ,U8
2"-i .. IJ9
2lt1 .. 351
-9 .. 802
-9.531
-9 .. ZI0
-9 .. 031
-a. 791
-11 .. 282
-10.071
,..
,..
Co.
Electronic statist:ical weight:: 2 and normalized rotational statistical weights:: 1/4 (even N) or 3/4 (odd N)
9.741.
9 .. 82Z
9 .. 901
9 .. 977
10.0.50
2600
8.,813
8 .. 970
n.125
37.. .661
1.59~
B ::; 29.941) -
)s~.\Il
4l..9Q5
G - Go + BZ - DZ2 .. HZ3 -
.18 .. 973
1.9H
r :;
D:: 0.01991 - 0.00087 Y -+ 0.00003 y2;
1" .. 149
8.099
"'25e .. 54'
o.G13
0 .. 'US
1:.426
36 .. S.S
- Go
-193.. 4.1,
-15 ..... 3151
' .... 001

" .. 21'
34.. 19,
7 .. 134
=G
) " ... 00
0IU
35).. 058
34.04~
40.U9
41.139
4l.Q6C
.. ,260.156
36 .. 065
31.651
3Sa.,258
.... 1(.
.. 5.... 1.5
7.COl
7.. 057
1.U4
.2"
lI.Rf~ge.15
31+.001 .t 0.01 gibbs/SIlOl
where Z;: NOH!). 'l = v+l12,.snd we omit aubscript von G.

G = 1323.23 Y _ 67.39 y2 + 0.93 'fa _ 1),029 '[11
..151 ..2.15
8 .. 531
8.658
8 .. 169
llQQ
661"
0..000
3'1 ..
GF'W = 2.01525
ARlO = 355.727 :t 0.001 koal/JllOl
0.001 keal/mol (!)
Vibrational and Rotational Levels (em-I,
.:M.O!)!
.1.300
1600
1700
1800
1,900
2000
MIl'
.155 .. 127
she.15 ";
H2+
:t:
Direct S'I..ll!Il:DAtion using Energy-Level Equations for the 21:; Electronic Ground State:
U.OOI
12GO
1500
--
-LOn
(H 2 +)
1.000
7.536
1000
W-H"_
ION
:: 61.128
(~).
Thermodynamic functions for ortho-para "equilibrium" H2 + are calculated. as they were for HZ (~). by direct SUJl'JUation over
energy levels of the electronic ground state. We usc 1973 fundamental constants (!.Q) in an extended version of a computer
program written by W. H. Evans and provided by D. D. Wagman of the U. S. National Bureau of Standards. ExciteC! electronic
5t.5.tes are neglected because they are either repulsive or too high lying (:!!) to contribute significantly. The elec'tronic
5t.stistical weight is taken equal to the multiplicity since we neglect rotational splitting. Assumption of negligihle splittirg
is common practice in theoretical calculation of H2 + energy leve15 (:!! - !1.) and i't is justified thermodynamically by the small
splitting constant (~).
Coefficients of the energy-level polynomi~ls a.re 'Chose derived from theQretic~l levels by &:!!ckel et al. (~). New
calculations (~) yield slightly different levels. The polynomials are confil:'l'fled by vibrational (v::'3) and rotational (N~I.!)
levels ohtained from Rydberg spectra (;!,), The value of L 'Was derived (.!1) from a fit of theoretical levels with v ;: 0 to 14,
'11.
ll). Limiting rotational quantum numbers Nmax are an

:re~ulting energy-level equations are very approximate near
calculated directly fI'om energy levels. More accurate
equations do not significantly improve the thcrmodyn"mic functions up to 6000 1<.
We: adopt functions closely reproducing those of !orish and Yungnoan (~). The effect of Slightly different fW1damental
Our adopted v max ' derived from the G polynomial, is one unit too low
approximation of v.slues from theoretical calculations (~. ~). The
Nm.ax' hut they do closely reproduce thermodynamic functions
cg. !!.)
."
::r::
"""
rn
::D
iI:
g
::r::
rn
iI:
,..or
i!m
r
rn
51'
....
CD
CD
N
(I)
c:
"a
"a
rn
rn
constants ( g ) is barely detectable. Our' Gibbs-enel'gy function de".i4tes by less than a. 001 gibbs/mol at all temperatures,
Cpt!, So and HO begin to deviate near 2000 K; diffe7'ences range from +0. 005 to -0,012 gihbs/mol in Cpo. :to. DOl gibbs/mol in SO
iI:
and .15 cal/mol in HO, Cpo of Pa'tch and McBride (D) is slightly lower at ~OOO to 6000 !< but well within the probable
uncertainty. Due to the high thermal energy ('1..20% of DO at 6000 K), Cpo depends on the number of levels :included in the
summation. We follow t.he pUhlished references (:!!. g) which include contributions from quasibound levels lying ahove 0'0'
At 6000 K these levels contribute 0.42 gibhs/mol to Cpo and O. 05 gibbs/mol to the Gibhs-energy function,
"""
Ref~rences
1.
2.
G. Herzberg and Ch. Jungen, J. Mol. Spec'tt'osc. 41, ~2S (1972).

H. H. Rosenstock, U. S. Nat, Bur. Stand., personal cOll"imunication, November 29, 1977 .
~: ~~~~ ~::~~~~~c~: ~~~;~~:B,H~:g~tei~!~: !~~lJ:7T.

5.
6.
"J.
13,
9,
la,
11.
12,
13,
14.
15,
Herron, J. Phys. Chem. Ref. Data 6, Supp. 1 Cl977}.

S. Takezliwli, J. Chern. Phys. 21., 5793 (1970).
G. Herzberg, ?hys. Rev. Lett. 23, 1081 (l969),
G, HW1'ter and H. O. Pri'tchard.J. Chern, Phys. 46, 2153 (1SS7).
B. Jeziorski and W. Kolos, Che.m. Phys. Lett. 3-;-677 (1969).
p, R. Bunker, J. MoL Spectrosc. 46, 504 (197!).
r. R. Cohen and B. N, Taylor, J, PKysv Chern. Ref. Da'ta 2.663 (l973).
R. W. Patch and B. J. KcBt'ide, NASA TN D-1.i523 Cavil. NTIS), 73 pp U96S); J. Chern. Phys, 49.961 (1968).
\/, S. 10rish and V. S. Yunglllan, Russ. J, Phys, Chern. 50, 1168 (1976).
-C, L, Bec".el. B. D. Hansen III, and J. K, Peek, J. Chem. Phys. 53,3661 (1970),
G. Herzberg, "The SpectI'a and Structure of Simple Free Radicals7 Cornell University Press. Ithaca, 1971, pp. 59-60.
T. Mural, J. Phys, Soc. Jap. },!. 514 (1975); M. Cohen et: ,,1., Chern, Phys. Len, ~, 3711 (1977"
H +
.
CD
III
lID
CD
CD
H'fDROGEN~ DIATOMIC UNIN1:GATIVI; ION ("2-)
HYDROGEN"
( IDE A L
DIATOMIC
GAS)
UNINEGATIVE
GFW=2.01635
-------~~-----T. "
Cp"
S"
10.
.....0<1
p
i'
.,
..
l)
lit
011
1.-
.... 1..643
~..aJO
0 .. 013
l4..609
3' .. H2
C.121
1.. 462
'6 .. 2"
7.'14-
)4.J14
36.,,27
11lll.066
56.815
:151' .. 071
57 .. ,Uf
-"1.319
-31 .. UI5
-Z"'U4
7.,.\
39.4152
40 .... 61
lS .. T,,1'
l6.365
16."0
l1 .. ,,,,
31.116
z..Z.tJ
s... ... 7.Z
"M'
hOGl
).814
-2i. .. 1.00
-18.. Z55
-l6 .. Ul
S.. " )
54>,,'59
5<\ .. 063
9 .... 1
n.30'9
57 .. 927
5"'411
59.070
59 .. 1'19
.0.+10
6.)40
1.209
8.018
8.. 91'1
9 .. 1'4
SZ .. Ml
52.'19
52 .. l.16
51 .. 152
51.41.5
.".1530
11.690
12.. 601
1),,531
1".459
51. .. U5
SO. 143
54 .. )67
49 .. "81
.9 .. 604
6S .. l2S
66.119
611003"67 .. 911
68 .. 9Z7
7
4e.ez.
8.171
1.)49
&...501
......,
,~
noo
".,
1400
1500
8 .. 9.10
.... ......
<t,lOO
2200
2300
2.00
,2500
2:600
2700
u.n
42 .. 1'n
U.599
" .. 415
"".lU
+5 .. 8"
"6 .. S14
U .. U)
4910 312
49.7.,
01\1.000
"l.e4lZ
41 .. 809
42.,.191
4z.,.559
9.361
50 .. 24~
50.611
51 .. 100
51.50)
51 .. 892
42.9U
4)",251
41.519
4:i.911
44.222
15.)93
1&.)31
52 .. 261
52 .. 6129
52.919
5.J".J19
44.524
9.,,-08
9 .. 4~
9 .. 491
9 .. 5),
.a .. 8U
1200
9.111e
9 .. e~
53..968
54 .. 219
.300
9.1J9
3'00
30500
9.&1..
9 .. 90&
3600
1700
3800
9.9~2
uoo
4000
9.976
10 .. 009
10 .. 0<\2
1O.015i
41.00
4200
+300
4"'00
500
10 .. 1.0&
10.140
10 .. 112
10.205
10.. 217
3900
.........
U'OO
4900
500,0
5100
5200
10.268
10.300
10 .. 332
10..J6]
10. 195
5500
10.426
10.4151
to .....
10.519
lO.5SI)
5600
!UOO
5800
5900
.000
10.51 ..
10 .. 612
.1,0.64)
10.61""
10.10'
'JOO
noo
u.n,
4f.n6
''''l89
'53.648
3000
39.1M
39.653
40 .. I.U
40.570
9 .. 01'9
9.1,"
9 .. l0,,9.260
9.312
9.S19
9 ... 19
9 .. 6501
9..695
9 .. 1'.12
.!SOO
2900
1I .. 6,Z
54 .. 5',
M .. alS
55 .. 162
55 .. 4141
55 .. 714
55.911
56 .. 241
56.496
~."4'S
'16 .. 919
57 .. 228
51 .. 462
44 .. 81.8
45.. 101
4,.3'1
4'.651
" .. 2.31
4"":16
48.6031
4 ....36
,1.. 69,2
4-9.. 030
57.,n
5"118
51.)56
5&.:569
5 .. n9
49 .. 2.21
4.,..08
49 .. 593
49.114
4911952
'1&'9l1li5
SO.Ul
"' .. 111
59.SI7
59.'.3
so .....
st .. in
,.,-".,
60.1.55
60.139
'O.5al
60.101
50 .. Z99
61.900
62 .. 6'1
63 .. 510
-14 .. ,o2
-13.Z02
-U .. 141
-11.213
-10 .. 5)9
- '.. 9H
-9.316
-8.909
-"'00
-l1li101)9
-1.118
-7 .. 5.12
-1.275
-7 .. 0.3
-6.11133
-6.642
46 .. 138
15.0..,
16 .. U4
-60 .. 308
-6 .. 162
" .. 432
.... 024
45 .. 616
18 .. 321
19 .. "4l
-6.021
-5 .. 902
-5 .. 181
'1 .. 4.U
20.UO
21 .. 090
2Zo0'53
2.J.Q21
"1.240
41 .. 137
47.U5
6l .. ue
69 .. 903
10 .. '97
11 .. 909
12.938
73 .. 9M
"8.0319
41 .. "1
2 ..... 1
25.90\6
"'1.021
".,U,
lB.222
19.. 174
4""914
46 .. &11
..6.4Z1
" .. 6'5
46 .. 90"
"'.58.
<\7.10'
5!It .. l10
55 .. 309
11.27"
23.. 992
4' .. 205
" .. 192
n.2 ....
80 .. 51'11
-6 .. 468
-5 .. 681
-5"'81
81 .. 124
'Z.,,5
84 .. 051
-5...4'9
85.143
-'-)23
2:6.92.
44.31,
2.7.914
28.903
43",'962
"3.M'
2'.. "5
.30.19.1
)1.8'0
3.1.. 19.3
3:,.199
U.127
4Z.108
oftZ.2M
41.163
4l.439
86 .. "0
-5 .. 2<\8
81.'49
88.'6.
90 .. 100
9"14~
-5.111
-S .. Ul
-5 .. 049
-".991
J4.,'08
].9l0
3&,.916
31' .. '55
3.917
41.014
4&0.'90
40.1.62
.i'9.U4f
39 .)0.
92 .. 59S
93.n9
95 .. U~
96.416
en. 101
~ .. 936
-4.aS4
-t .. en
-4.. 1'19
-4.7 ...'
"0.002
41.0ll
42.. 062
4".091
.iI f5
99. au,
100.313
10111645
102.'74
10411'13
<\o4N1)5
,1.4+'
!8.01,i
3Il.'IID
J'F 1I 1 ... 1
""1'16
46.. 220
~J .. Z61
.is.... ,
50.636
$0.800
.. 8.31s
500.9'-2
~1l.U.2
50.42.
51 .. 411
51..219
52.,50
'1.4.14
5.&.,
.,
~U.616
,,' .. 311,
5 .... 6.5
1:
10 kcallmol
)4.114
:56 112.0
J5.4U
3<'.978
".,..6
M .. IU
)3.611
.1.) ... 249
.)oZ UI
.b.Hf
...
51.'00
S6 .. IU
7 .. 1'28
28.2
-5 .. 403
B.
O '"
H-
57.7 t 10 ked/mol
AHfistS.lS :: [&6.255] kcal/mol
~i' cm-.l
Ki
21::
[1700] em-I
[25.3] em- l
w x '" [35} em-I

e e
-1
Ct
e '" [0.398] cm
2
1"e :: (1.15]
Heat of Formation
The heat of fonnation at D K for H2 -(.g) is b-ased on 'the electron affinity tEA) value derived from ,Jt Rydberg-Klein-Rees
configuration-interaction calC!ulation (.p. This study by Shal'pe (V led 'to EA(H ' :< -2.5 eV. Using auxiliary da'ta (V. we
2
calculate l!.HfO = 57.7.!:10 kcel/mol and D'O(H 2 -) :: 28,2.tlO kcal/rnol; the latter value assumes dissociation into ground state H{g)
and H~(g), This adopted A(H 2 ) value is suggested to be the more roeliable value of eight studies considered by Rosenstock et
Ill. (3).
In
terms of moleC!ular orbitals, the ground s'tate for Hi-(g) is 'the Usa }2(2pO' ) 2r+ state involving two honding electrons
and one antibonding electron (4). We would expect, however. the ground stat~ to beUOsOU,Znsc). As stated by Massey (~), we
should expect: only a wea.kly-bo~nd molecule as compared with H:c(g) for which the ground s~ate ha~ no electron in an antibonding
orbital. Our calculated EA(H Z ) value is consistent with this viewpoint. Further discussion of the H2 -(g) ion may be found in
HiSssey (~.>
AHfa is converted to l!.Hf'gs by use of JANAF (~) enthalpies (H
O - H'hsl
6Hfhs should not be
for H (g), H -(g), and e- ( 8)'

2
inteI'p~ted as a. room temperature electron affinity due to inclusion of these enthalpies and to 'threshold effects discussed by
Rosenstock et a1.
(')
(~).
:::x::
Hea't Capacity and Entropy
The vibrational constants for H2 - (g) are estimated to be the same as in 'the isoelectronic species He 2 (~). The
The sa:me relationshi.p appeared to exist for the
internuclear distance is estim.ated to be ",S% larger than that" for HC + (g}.

2
(N 2 -, NO, 02"") isoelectronic series.

ground state.
Be is calculated from re whereas (Ie is calculated assuming a Horse function for the
constants derived by Comer and Read C) for some Nlsonant 5tate of Hz-suggests we values of 1500, 2300. and 2900 em-I.
the we value is very uncertain.
1.
T. E. Sharpe, LOCkheed Report LMSC 5-10-69-9 (1969).
3.
H. M. Rosenstock:, K. DI'axl, B. W. Steiner, and J. T. Herron, J. Phys. Che.m. Ref. Data ,. Supp. 1 (1977).
4.
H. S. W. Hassey, "Negative Ions." 3rd ed . Cambridge University P:roess. CaJr.bridge, 1976,
5,
B. Rosen, Ed., "Spectroscopic Data Ro!lative to Diatomic Molecules," PergMl.on Press, New 'York, 1970.
J. Comer and F. H. Read, J. Phys. B. ~. 368 (1971) .
6.
r
Thus,
H(g). H-(g}. H2 (g) and e -(g), 3-31-77.
- .... '0.
~
-4.'93
...... 559
-. ...,.
1.05.661
-"528
-'.469
-4."'''2
.... 416
IIZ.US
11.1.92Q
-"'3.91
...... 363
U5.324
116
4U .. 1I1-
-4.324
-4J.04
- ....u
Sept, 30. 1977
H2 -
1'1'1
1'1'1
oat
RefeNlnces
2.
)100
C'I)
)100
The grolmd and e:<tcited elcct'ronic states are discussed in detail by Massey (~). No eoxci'ted sta'te contributions are
included in this calCUlation. By assuming the same force constant to exist for H2 - as in He +. we would calculate we
2
3381> em-I. This leads to an en'tropy at 298.15 K which is 0,06 gibbs/mol smaller than our adop'ted value. The vibrationa.l
.......
..'21
10111011
l08.Jel
IM .. l5<ft
IU.US
.,,51
GfW '" 2.01635
S29S. Hi ::; [310.33 1 0.1) gibbs/mol
LotK
H.l55
1' .. 235
DO ::
State
4G'-
0 .. 000
... 631
lOOO
4....
H2
.k.J.JO
HOC
1200
.1.100
1800
191)0
--
( H2 - )
M .. JJO
7.0.e.
1000
H'"-W'_
-2.060
..
-(G"-II"_)"
ION
(IDEAL GAS)
((DEAL
GAS)
Point Group [e ]
2V
S~98.15 ;: [78.08 i 0.8] gibba/ll'IOl
Ground State Quantum Weight:; (1]
H2 I 2 S I
( S I H2 I 2 )
DIIODOSILANE
GfW = 283.9108
(IDEAL GAS)
DIIODOSlLANE (SiH 1 )
2 2
GFW-283.9108
AMfO :; [-6.72
5) ked/mol
6Hfhs.1S = [-9.1
.'t
H2 I 2 S
5] kcelhnol
-1
T. "K
......
1.0
81 .. 512
83.146
89 .. 0'"
'0.... 42
91 .. 1]3
92 .. 97.l
~4.165
106.213
23 .. 572
23 .. 839
U)lI .. l11
24 .. 257
H19 .. 9116
111 .. 613
z.,. .. o65
2 .... 420
24.561
2000
24.788
24.880
lU .. U4
IH.66,
116 .. 01'6
111.<413
118 .. 687
ZiOD
ZlOO
.10.
2400
ZSQO
2At.961
25 .. 032
25 .. 0'95
2S .. l51
25.201
121 .. 066
122 .. 180
12!.249
12' .. 277
2600
25 .. 2"
25 .. 287
25.3231
2 .... 682'
1l'!l .. '901
87.688
'''.1'9
95 .. l00
96.396
91 .. 450
~-----~------W-H"_
MIl'
&Gt'
0.,000
0.030
-9.11.6
l .. 7!ll
-u .. n2
-13."'"
-14 .. &61
9 .. 123
1.022
3.637
-2 ... 648
-1).810
6.063
Bond Distances:
5 .. 631
1.113
9.868
-24 .. n9
-u .. 6'9'
4 .. 261
Bond Angles:
2.961
Product of the Moments of Inerti$:
ll .. 084~
14.349
16 .. 6'6
UI .. 998
21 .. 36'
23 .. 764
26..181
28.6U
31.064
U .. !526
-Z .... 9,z]
-24.915
-2 .... 981
-9.502
-1' .. 296
-5 .. 084
2"" .. 119
-35.990
29.852
12 .. 1'1'5
15.568
103 .. 812
51.012
-35 .. 900
-35 .. 814
51..53-<ft
56 .. 061
n.591
61 .. 125
63 .. 662
-]5 .. 730
-35 ..650
-35.514
-35 .. 500
-35 .. 43.1.
38 .. 424
49 .. 801
-3.62!l
66 .. 2Q2
52 .. 6<111
55 .. <ul
58 .. 326
' l .. J.51
63 .. 992
- ' .. 712
16.386
-35 .. 364
-35 .. 10'
-15 .. 243
-35 .. 188
-,15.U8
-121 .. 053
69 .. 0110
H.5Z5
26 .. '986
11 .. 937
81.490
8" .. 0.4
86 .. 600
.9.157
-126 .. 176
-U6 .. 6<lt6
-126.520
114 .. 41'5
115.. 025
91.7.15
-126 .. 399
'4.274
-126.z131
un .. 106
96 .. 13'
-126 .. 110
99 .. 396
-Ll6 .. 064
-125 .. 961
107 .. A29
HZ .. '551
111 .. 'H8
2' .. 661
Z'.6,1
-126 ..913
41 .. 273
44.1.22
46.96'9
l'i. c\l10
15.408
90.842
96.275
-2 .. !510
-2 .. 681
-Z .. lIn
-2.919
-1 .. 109
-3 .. 230
-l .. 3cCfil
-3."44
-3 .. !5~O
....1......
142 ... "8
141.'\31
1431 .. '17
1I9 .. U9
11' .. 586
120.326
12D.15'
12 t.. 184
117.351
119 ... 9.11
122.486
1.25 .. 055
1,27.62'
-125_4,5
-125 .. 164
-U5.Z.5
-125 .. Z12
-125 .. 112
UO .. ~10
155 .. 816
161 .. 289
166 .. 693
112 .. 09'
-6 "
- ' .. 5S!
-6.651
5.00
SlOO
25.7(U
25 .. 105
25. JO'
, .... eu
nO .. l'"
25.11..
-U5 .. U'
-U5 .. 068
-125.. 02'\
-1.24 .. 912
-12<4.'46
11'1 ........
59100
6000
121 .. 602
UZ .. 014
122.420
122 .. 81'
LU .. 212
25 .. 111
1.82 .. 901
181.J01
1.3 .. 101
199.107
I'""
rn
Tables:
.!.
.sn
-"
<C
CO
II.)
194 (1955).
fn
c:
"U
"U
-5.1]2
-5.292
-5.. 445
-'.590
2'.614
25 .. 680
25 .. 685
25.691
25 .. "6
Ul ... 765
U5.]:15
131 .. 901
140."11
2.
ID
Th~rmochemical
H. J. Emeleus. A. G. MacDiarm.id and A. G. Maddock, J. Inorg. Nucl. Chern .
-5.a63
-5.990
U5 .. l06
References
1.
JANAF
(!.).
E. A. V. Ebsworth, M. Onyszchuk and N. Sheppard, J. Chem. Soc. 1958, 11&53 (1958).
123 .. 400
128 .. 816
13 ... 231
139 .. 648
145 .. 055
145.'l'!Ii3
146 .. 19]
146 .. 62:5
excited sta.tes should be unimportant, as discussed on the tables for SiHaSr .,.nd SiH C1
2 2
6.
-125.862
-125 .. 769
-.1.25 .. 619
-125 .. 593
-U5.5U
....
~I'""
(~.>.
Frequencies \11' \1 and \/s were observed in gas-phl!se infrared spectra (~..>. while 'J 7 was observed in liquid2
2
phase infrel"{!;d spectra (!).
We neglect excited s'tates and assume the electronic ground state to be a singlet. We expect that contributions from
5.
104.522
1386
109.651
Uz..211
114 .. 783
<
a:
and SiHC1I
- .... 194
117.. 019
1U.H9
1.1111 .. 049
118.521
U8 .. 9I"
14'4 .. 3&8
::x:
rn
plus SiHBr1 2
4 ....02
-4 ..
-4.786
-4 ..... 63
131, .. 1102
l.o .. J'5!
.1.40 ....3
141.. .. 22
Ule9U
III
(.!)
E. Hengge and F. Hoefler, Z. Naturforsch, A26, 768 (1971),
13'11 ...138
5)00
51t01D
5500
rive vibrational frequencies are estiw.ated by comparison with the dihalo-. monohalo- and trihalosilanes
3.
5"
a:
o(")
14.
-3.'63
-3 .. '31
:::D

The molecular structure is estimated by comparison with S1H !, Silt! and the various bromo-. c::hloro- And flurosilanes (1.).
3
39
39
2
39
lot 10and Ie
179. OS x 10g crn .
IS '" 168.86 x 10-
-3.'196
-J. 790
::x:
rn
(.v
H ISi(g), HI 3SiCg). BrH SHg}, Br H SHg). Br HSHg). CIH 3 SHg), C1 H SHg). C1 3HSiCg}
3
2 2
2 2
3
3
12-31-7&; fH SHg}, F H SHg), F HSHg), IIjSHg), HqSi(g) 6-30-76.
2 Z
3
3
S. A. Kudchadker and A. P. l<udchadker, J. Phys. Chern. Ref. Data .::,. 457 (1975),
1.. P. Hunt and E. Sirtl. J. Electrochem. Soc. 120, S06 (1973),
lU.554
116 .. 072
116 .. 581
5100
5200
-4
-36 .. 179
-36.01.
UZ .. 20b
112 .. 194
10.370
lll.9ll
4900
."
The principal moments of inertia are IA :: 10.200
111.604
5000
] g3 em
21 .. 2 .....
40.975
0 .. 415
'\5 .. 982
48.4'"
":11 ..
IAlaIe:; [3.0669 x 10-
112
-36 .. 276
U4 ..
.25.65~
:B>
-1.4>0'
-1 .. 6"
-1 .. 880
-.z .. IU
-2 .. 3Zl
1]4 .. 230
2.5.6118
2' .. 646
1-S1-I :; [110 0
[2J
18.366
133 .. 531
UOO
c...
:B>
10 .. 306
12 .. 594
15 .. 483
-36.511
25 .. 550
25~ 564
2'5 .. 511
4700
[2.414]
-36.)14
100 .. 391.
101 ~]0If
102.118
103.04)
leI .. '"
H-Si-H:; [111)
Si-I
-.)6 .. 473
-24 .. 6Z9
2~.s..'5l'5
4500
[1.149) A
0.132
-1.280
-0 .. 62.
-0 .. 926
-1.1U
Z5~'U
25~610
Si-H
-0 .. 666
1.'38
) .. 136
5 .. 931
lI.ll0
-24.749
-24 .. 686
36(10
25.620
25.629
(1410](1)
-24 ..930
-24.116
-24 .. IU
3700
3800
4300
[90](1)
Heat of Formation
6Hfha is estimated by linear interpolation bfe'tween 'the values (.!) of SiI 4 (g) and SiH 14 {g). Thel'fe are no experiment,i!l
t.Hf c data for SiH3!' SiHZI and SiHI . Ddta for the iodomethanes
have a surprising progression (!. SiH3I, g); they are of
Z
3
doubtful use in predicting t.Hf(l of the iodosilanes. We conclude. as did Hunt and Sirt:l (~). that: the available data just:ify
only linear interpolation of AHf o .
H.aoa
'11 .... n
13 .. &31
796 (l}
[650JU)
1 .... 3
98.466
4)9 .. 4"5
61 .. 145
11.2'0
(1)
(35C)U)
1 .. 214
0.621
,3300
3400
3'00
136.8''\
1!II7.471
138 .. 013
138.662
12.9649 .. 116'
-2 .. 871
liC8 .. 161'
109.047
109 .. 710
UO .. 356
110 .. t;!5'J
25~ 58'
25.600
JNfUiTE
2J. ... 3Jl
-24 ..969
1295722
UC .. S30
lll..3U
132.,013
l!2.,IIZ
4,z00
1497
-9 .. 71'
-11.U3
-13 .. U7
255'\U
25 .. UII
Z5."'" 1
Z5.,+al
25 .. 501
"lOO
925 0)
-6 .. 71&
-8.23S
- ... 100
UI!I .. 890
1315 .. 575
[2230](U
-7 .. )67
255386
136.223
2205 U)
-6 .. 718
2'5 .. 356
....
....
....
-1.411
104.616
lQ5 .... ~n
106.21'
106 .. 952
101 .. 61!19
tl.
LooKp
-.:s..565
-l .. 662
125 .. 266
126 .. 220
l.n .. UD
128 .. 0:90
]900
90 .. 957
I'lli .. ""
1040 .. 236
noD
...
:'"
78 .. 1'42
110 .. 051
23.25'
3100
':i.13oft
1'1 .. 325
1114.1'01
2800
2'900
3000
18 .. 12:6
1!116c224
"00
,-
18 .. 079
97 .. 042
1900
i1
18.180
'9 .. 6!H
102.037
1600
.,:II
16.289
21.872
"00
1800
'::r
41
90 ..621
19 .. 486
78 .. cn
22 .. 419
22 .. 875
HOD
1200
(")
HtFHUre
9.0
1300
J.4100
nOD
!II
0.000
'''.006
12.130
18.0n
20 .. 410
21 .. 211
'<
0.000
10.]01
13.511
16.247
6.0
'.0
lOCO
~
'111
'::r
-------~~-----Cp'
S"
-(G"-II"_lfT
I'""
rn
rn
::z
a:
-, .. no
-4
-6.112
-6.Z29
-'.340
-6 .. ''''
-6.Ue
"'6.921
-'.013
-1 .. 0"
-1 .. 115
-1'.252
Dec. 31, 1976
H2 I 2 S
joI
...
CO
U'I
-"
IQ
CI
I\)
:..
CD
i
~
r~
......
~
!'3
AMIDOGEN (NH )
2
"2"
(NH 2 '
GAS)
6fW-16.0225
AMIDOGEN
(IDEAL
T, lK
---.......----~
Cp'
fr
-(G"-w.,.}/T
0 .. 00.0
100
200
"8
1 .. 954
)00
41'0
.00
1 .. 021
8 .. 221
6"
'00
000
900
lOGO
noo
1Z00
nOD
uca
1 .. 94'
Deal.
1!I .. 4,j
8 .. 805
' .. loU
9 .. 4'2
9 .. "2
lO .. UJl.
10.503
10 .. 802
n .. 019
11 .. 3')3
nOQ
11 .. '6'
uoc
1700
1800
11 .. 7151
11 ... 931
12.167
l'OC
200e
12 .. 511
21(1)
2200
2)00
..0.
...
25(1)
12 .. 344
12 .. 612
12 .. 826
12 .. 915
13 .. 120
13.261
13 .. 3'7
2700
u.u,
2800
13.6"
,-
131 .. 732
'90.
1001)
13.901
0 .. 000
37 .. 815
43 .. 32'
46.510
INFINITE
'5' .. 595
41 .. 2"'0
4>6.'10
46 .. 560
41 .. '94
SO .. 7S6
46 .. 510
46 .. 121
47 .. US
'2 .. 332
53 .. 114
'4 .. 958
56 .. 096
"'8 .. 121
48 .. 8,U
",9 .. SH
~n
61 .. S60
53 .. 104
62 .. 3U
6'3 .. 033
5<\> .. 219
.. nb
12 .. 951
14.. UCl
63 .. 72"
6't .. 316
65.024
'!IS .. 1.'97
52~6UI
.8..
"00
6(100
1'.32"
u .. n.
1'.. 3]1
15.331
15.329
-IG .. CKa
-10.216
-9.5.8
'5 .. lItl
66.156
61 .. 165
68,,113
69.. 1n
-6 .. 572
-6 .. 312
-6 .. 201
-6 .. 048
'8 .. 576
25..5'&
6.8 .. Ct21
6I!i ..
609 .. 423
" .. 905
10 .. 374
CJZ'
'958 ... 950

612
116
5'9 ..
60 .. 021
16 .. 606
:S10G
55 .. 10<lt
56 .. 096
19 .. 014
20 .. 34'
21 .. 639
22 .. 9It4
24 .. 263
15 .. 121'
15",162
l'J ..
'5 .. 221
15.245
....
-18 .. 326
-15.. 99'
-14.,U5
-12 .. 905
-11.827
5& .. 555
14 .. 878
'15 .. 238
15 .. 5'0
15 .. 935
16 .. .zn
n.
50 .. 313
5l .. 2:U
SZ .. U2
53 .. 144
'H .. ll9
56 .. 9"
Sf .. 396
'7 .. 800
58 .. 19)
11t .. 8M
14 .. 942
1" .. 995
15 .. 044t
15 .. 088
15 ..
-:MOJ
-Z6.511
-21.601
6S.. bl8
UOo
'5500
41 .. n4
4'.. 570
419 .. 4120
66 .. 231
n .. S12
15 .. 265
41 .. 760
<\3 .. 952
43 .. 951
14.8.21
15 .. 29J'
41~05'
16~ 512
U~815
4>000
15 .. 283
46~450
55 .. 66<\>
56.116
61 .. 968
62 .. 270
62 .. '568
62 .. 15'
63 .. 146
15.:10'
4 ... 117
-8 .. 210
-7 .. 156
-7 .. 542
-7 .. 261
-7 .. 009
66 .. 804
61' .. 360
61 .. 898
71. .. 279
12 ..
13 .. 165
13 .. 755
J .... I ] 7
'3 .. 956
<\,.9.6
'\3 .. 983
...... 007
"4 .. 0n
".010
44 .. il2
...... 157
10 .. U4
21 .. '02
29 .. 614
31 .. 058
...... .lID
U .. ,z10
n~!,O
26 .. 94]
nooul
12 .. 119
= 45.5
:t 1.5 kcallm.ol
~2.1
-5 ..
'.9
- ' .. 762
75.. 185
76.. 171
-5 .. 300
- ,.. 20)
t. em-I (g)
0 (2)
1(2A1 ('I)
10249
(2)
kl
, cm-l.
"-1
(Jl73J (1)
3325
1
2 ' clI1-
tiJ
1'>97.2 0)
Cl)
633
(1
(1 - !)
=2
IA1SIC:: 8.742 x 10- 120 g3 cm S
Heat of Formation
Direct kinetic studies
, cna- l
[3220](1)
(l)
Bond Distance: N-H; 1.024 A

Bond Angle: H-N-H = 103 Q
Product of the Homents of Inertia:
3220 (1)
kd
on the decomposition of hydl'azine. N2HII C.g)
2KH (g), give

Z
activa:tion energies which
kr
The pre-exponential factor suggests kr '" 10 7 _10 8 lI(lTIOl $).
suggest AHf 29S CNH 2 ) -:.. itO ked/mol.

This is exceptionally slow
fOr a radical combination reaction (6) and is at variance with 'the most recent direct measurements of )(.r '" 10 10 . 8 lI(mol s)
9
(JOO K, 1500 mmHgl (1.) and Kr :: 10 .1;' l/(mo! s) (300 K. 10 mmJig) (!). A possible explanation for 'this discrepancy is that the
hydNl.zin~ decomposition studies have bee.n carried out in the energy dependent region (9. 10).
This haS been confirmed on the
basis of RRKJ1 calculations.
With AHf 2S8 :: 1.i0 kca1/mo1, it is not possible to simultan;ou;ly reprOduce the measured forward
lk d ' and backward (Jr:r) rates by orders of m.!gnitude. With a value of dHfi98 :: ~5.5 kcallmol, all of the rate dat'a can be !.itted
to a factor of three. for higher values of bHf 298 the discrepancy increases.
Data on tht!! thermal decolnposition of benzyla.mine from toluene-carrier studies q. !.!) yield 6. Hf 2s8 :: 36 ked/mol. This
technique. however. has. consisten'tly yielded erroneous rate parameters ell). Using their v~ry low pressure pyrOlysis technique,
Golden et al.
find 6Hf 2ge (NH 2 ) 1: 41.2 kcal/lflOl. This is in reasonable agreement with the recommended value.
ell>
Heat Capa.ci ty a.nd EntroPY

The bond distance and angle are from the electronic absorption spectrum ~s summarized by Herzberg (~). The vibra:tional
frequencies are obtained from Herzberg C!::!) and from matrix-.isola'tion S'tudies of Milligan and Jacolt ClJ,)'
The Nation .. 1 Bureau of Standards prepared this table (16) by critical analysis of data existing in. 1972. Using So. CpO
and l;Hf o selected by NBS (!!). we recalculate the table in :;-rms of cur>rent JANAF reference states for the elements.
".334
"".55'5
. 4"
n .. 111
...... 638
78 .. 160
7'9 .. 1411
-5 .. 0;!'"
-41 .. ''''2
10.. 112
11 .. 1.14
U .. '!iU
00 .. 9"
46]
...... 124
"4t,,IlS
" .. 901
,,' .. 003
12 .. 094
-ct... 865
-4.. J'I 1
-41 .. 121
-4... 655
4-5.100
...... 046
q.
'4.
......'''2
K. W. Michel and H. Gg. Wa.gner, "Tenth Symposium on Combustion <International)." p. 353, The Combustion Institu'!:e,
Pittsburgh. Pa. 1965.
"S .. 199
85,.011
-"'.. ' l l
5.
E. Heyer, H. A. Olscheusek. J. "!'roe, <'U"ld H. Gg. Wagner, "Eleventh Symposium on Combustion (InternatiQnal)." p. 3115, The
86."'6
&1 .. 922
18 .. 81'"
-" .. 4;eO
19 .. 5'92
411 .. 0,"
45~
63 .. 917
"'9~n6
41..09
....... 02
45 .. 100
",'5 .. 4131
-45 .. 503
41' .. 604
13 .. 071
15 .. 9'.
11 ..872
' .... 76.

65 .. 0,z3
'5 .. 274
65 .. 522
65 .. 166
54.. 455
55 .. 970
51 .. 481
59.. 008
60 .. '12
",' .. lOS
"" .. 805
",5 .. 905
...... 003
",(hiOO
78 .. 115
7'1.471
16 .. 762
1'9 .. 04'
1'i.. :JZt
' .... OQ6

66 .. 2413
66 .. 4tn
.... 707
66 .. 934
.,..
6l .. on
6, .. 585
.4 .. 611
" .. 565
'1 .. 1'15
4-6 .. 19'"
" .. 21'
46 .. 318
46 .. 466
46.552
7'9 .. 606
19 .. 171'
10 .. 143
'0 .. 1t05
80 .. 663
61 .. 151
" .. 311
69.. 101
".636
12.. 713
.,..... 506
46 .. 196
" ... 11'2
46 ...94'
99.. !!44
100..213
101 ... 223
102 ... 160
103 .. 09'
6' .. 5"
1.S keel/mol
12~454
.ft6 ..
67 .. 11.1
" .. aZl
-6 .. ,to
7<\ .. 111
51 .. 41)1
52 .. 945
'U .. S.S
-9
. 0'.
-8 .. 610
-5 .. 635
-5 .. 516
-5 .. 40,
" .. 508
16 .. 932
11 .. 251
16.0215
H
:I:
J).,.'61
]5 .. 219
)6.. 101
38 .. U5
63 ....28
63 .. 705
64 .. 2",'
AHfi9S.1S
lli!!.
60 .. 104
6l .. Hl
62 .. 120
63 .. 1Z9
64 .. U8
4"" .. 020
5298.15 ; <45.51 gibbs/mol
LoclKp
UlflN1JiE
-lCU ... 5U
-51 ..... 22
-)5 .. 009
41 .. 993
'U .. 972
43 .. 959
'9"
5100
AGr
IIj,.341
14 .. 600
!'t.6n
14 .. 7!3
~.o
" .. 159
lIHfO '"
-------
'51 .. 0.2
51 .. 09"
5' .. 091
3601)
3700
)800
3900
52:00
5]00
9 .. 518
10 .. 638
Ll .. 7"
G1'W '"
~6.2
Point Group e 2v
Electronic Levels (Quantwn Weisht) and Vibrational Frequencies (Degeneracies)
\4 .. 102
" .. 0506
.. ln
&1 .. 659
SODA
" .. 5"
" .. 230
12 .. 5'58
t"
1t"' .. 481
1 .. 358
8 .. 423
:noo
490(1
ItIt .. SSI
'la441
60.163
60 .. 691
61 .. 024
61. .. 34'5
41 . .
4800
""~3S6
52 .. 0",4
JO .. 832
46CO
2 .. 5~1
' .. 424
" ' .. 419'

4'5 .. 2"
1t'5 .. ~9
59 .. Q&4
59 .. 9)9
6Q .. 770
71 .. 715
12 .. 1'%1
4400
4'00
1 .. 662
58aU1'
14.016
,,300
0 .. 01.5
0 .. 121
46 .. 111
"5 .. 911
" .. 121
4' .. '0(1
,.4 .... 20
44 ... 316
H .. U6
14.231
14 .. 331
14 .. 426
,uoo
-z~'n
-1 .. 518
-0.. 113
0 .. 000
Mil"
'5.. 322
6 .. 324
31.00
14 .. 516
R"-R'"_
'50 .. 183
5g .. Ul
5'1 .. 151
1200
34&00
..
~-----,~
(IDEAL GAS)
'5 .. U ...
~
n .. z<W)
15 .. 131.
46 .. 71'
... 1145
90..103
~ ..
lU
-4~4t"4
-4.. 341
-"'~Z69
-"'~lU
-4.171
'93 .. 661
-4 ... 0941
91 .. ,.,1
98.. 401
1.
H. Szwarc. ?roc. Roy. Soc. Alga, 267 (19"9).
2.
J. A. Kerr, R. C. Sekhar, and A. F. 'I'r<ltman-Dickenson. J. Chem. Soc., 3217 (1963).
3.
E. T. McHale, B. t. Knox, and H. 8. Palmer) "Tenth Symposium on Combustion (International)." p. 31.11, The Col!lbustion
Institute:, Pittsburgh, Pa . 1965.
Combustion Institl.lte. Pittsburgh. Pc 1961.

6.
S. W. Benson and if. E. O'Neal. "Kineti<;: Data on G.a.9 Phase Unimolecular Reactions." p. 311. NSRDS-NBS <1. u. S. Govt.
Printing OfUce. Washington, D. C . 1970.
7.
8.
S. Gordoll. W. Mulac, and P. Hal1gia, J. Phys. Chem. ll. 2081 (1971).

J. D. Sa.lt:t.lMn and E. J. Bair. J. Che1n. Ph.ys. ~. 356 .. (19611).
-4.. 317
91 .. 1'60
92 .. 714
96..513
References
....... 135
-4 .. 05,
- .... Ot.
-3 .. 980
-1 .. 9ft4
-) .. 910
-J .. 8n
-J .. ' ' ' '
9.
10.
11.
12.
H.
D.
H.
S.
Gilbert. Combuation and Fl~ !., 137. l!.i9 (1958).

W. Setzer and \Ii. C. Richardson. CAn, J. Chem. ~. 2593 agSg).
SzwaX'C. ?roc. Roy. Soc. A19a~ 285 <19 .. 9).
W. Benson. J. Chem. Uluca:tion ~. 505 0.965).
13.
14.
15.
16.
D.
G.
O.
S.
M. Golden, R. 1<. Solly, N. A. Gac, and S. W. Benson, J. Amer. Chell. Soc . .!!!,., 363 (1972).
Herz,berg, "Electronic SpectNo of Polyatomi;:: Molecules," D. Van Nostrand Co., Inc., New York. 1966.
E. Milligan and. 11. E. Jacox. J. CheJD.. Phys. ~, !flfS? (1965).
Abramowitz et al., U. S. NaH. Bur. Std., kept. 109011. 239, July. 1972.
-J.It'"
-3 .. 15'
-1.1U
DK. 31, 1960; Dec. 31, 1965; July 31. 1972 (U.S);: J\m8 30. 1977
H2 "
::a::
~
rn
,.r~
SULFURIC ACID
SULFURIC
( L IOU
T. II:
I D)
---~--Cp.
-(G<>-WIiIII)rr
S'
"'. ...."".
...
H20 q S
AC I D (8 2 S 0 4 1
GFW-98.0734
:U.ZlO
)1.115
412.456
i7.S01
.n.50l
37.106
.,.890
' . . .26
11.502
la.aS9
41. 575
-.....
w-w..
...""
0.061
1.626
.....
(H2S0~)
51.1,3'1
S6.1n
61.01 J
65.658
72.58'
'9.1"97
86.705
91.i7.
4S.216
51.13-\
55.238
SI .. 720
H.MS
241 ....'1
21.J20
Mif
29S 15 :: -1914.548 ;t 0.16 kcal/mol
AMmO :: 2.560 .:I: 0.03 ked/mol
Tb " [610J K
6.Hv"
34.",,,,
[13.9J keal/mol
H2 0 4 S
Heat of Formation
The heat of combustion (tHc
&CI"
.... "P
-194.548
-164.'21
120.19.
-1M .. 5.16
-''M.19a
-1,9'.213
-It.4-.. ""
.1.20.1:11,'
84.6)'
-U' .. 989
-200.710
-191.618
-19 ... 097
GFW :: 98.0731&
S298.15 :: 37.501 .t 0.02 gibbs/mol

Tm :: 283."5 t 0.05 K
-154.'U
-IU .. U9
,n.......
) of rhombic sulfur 'to aqueous sulfuric acid, S(c, rhombic) + 3/2 02(g) + H 0(1) = H S0
29S
2
2 4
(n H 0), has :been de'termined by many investigators. Based on the reported combustion data, values of aHf
for liquid H S0
298
2
2 4
are derived using tabulated heat of solution and heat of dilution data (!:. ). The value adopted. AHf
(H S0I.!'!) = -194.54h
29S 2
0.16 kc.allmol, is that recon::mended by NBS t.V. The lJllcertainty of lO.16 kcal/mol not only account.1S for the scatter in the
combustion data but also the Wlcertain-ty arising from conversion of this data to be consistent with the current atomic
weights and fundamental constants ("'tens of calories/mol).
An uncertainty of -0.06 kcal/mol may exist. due to the difference in
the heat of foI'tl!.ation of SO~(aq) as reported by CODATA
and NBS (~).
.tQ9 ~1.Jt""'.....t~'11 ... ~--. ...'Il'. _.li.l9'... -"-'.!'A..UL._.~Uh..~ _____Ud4it
700
100
900
1000
(UQUID)
-126 .. 449
-UI.1M
-101.111
-,", .. OM
Source
J9."'"
.iz.,,,s.J
McCullough et al.
2.,..05
l1-646
Scott et 05.1.
(~)
(~)
Good et al. (~)

Mansson and Sunner
(~)
H S0
2 4
H S0
2 4
H S0 4
2
H S0 4
2
(11)
298 ked/mol
-11l3.5S:f:0.09
Product
(70 H O)
AHc
(7S H O)
2
(115 H O)
2
(lIS H,.,O)
AHf'298' kcal/mol
-194.1100
_143.98.tO.22
-194.775
_143.85::0.06
-194.521
-143.930.07
-194.601
:l:
::a
The heat capacity has been measured experimentally (1' in the range 15 - 300 K and has been summarized by Giauque et al.
Above 300 K, the heat capacity values are derived ft'Om a nomograph constructed by Kharbanda (!) based on experimental
data. (0 - JOOOC).
These tempe.Nl.ture-dependent values .!ire corrected to current atomic weights. converted from IPTS-1l8 to
IPTS-S8, and adjusted graphically in the region 290-350 1< so as to provide smoothly varying he4.t capacity values.
In the
region dbove 350 K. a linear dependence is asswned (.as suggested from!! least squares fit of the nomograph data); this linear
dependence is used for extrapolation of the he.!!:t capacity values to 1000 K.
Other heat capacity studies on sulfuric acid and its aqueous solutions are too numerous to mention. However. oS recent
compilation (~) sUMl'tarizeS much of the work and shows tha't our adopted heat capacity values for sulfuric acid and its hydrates
Sis : -
J(
is calcul.ated by the appropria:te integra.tion of 'the crystal and liql.dd heat capacity values,
0.269 cal/(mol K} and addition of the entropy of melting.
Melting Data
The melting point and heat of melting have bee.n measured calorimetrically by Rubin and Gi,suque (1).
The value for Tm used
by Giauque et al (.!) in their re-evaluation and correlation of aqueous sulfuric 4.cid properties was slightly different; the
change was 0.07 K.
Hany other studies have also reported melting data but they are too numerous to mention.
Th is the temperature at which b.Gr o approaches zero

difference in the respective llHf o volues at Th.
i!i:
(=)
,.
~
m
I"'"
m
sn
.....
~or
N
the reaction H2 S0 4 0) =- H S0 4 (g).
2
t.Hv O is calculated as the
According to L1.lchinskii <!.Q.). the total pressure over H S0 l4 (1) reaches one atmosphere at 553 K with a vapor composition of
2
76.6 mole\ S03' 22.6 mole\ H2 S0 4 , and O.B mole\ H 0.
2
en
c:
"a
"a
I"'"
';i
Reference.s
9CD
1.
W. F. GiAuque. t. W. Horning, J. E. Kunzler, and T, R. Rubin, J. Am. Chem. Soc.

N~t.
g.
62 (1960).
Bur. Stand. Tech. Note 270-3, 1968.
2.
U. S.
iii
3.
J. P. McCullough, S. Sunner. H. L. finke, W. N. Hubbard, J. E. Gross, R. E. Pennington. J. r. Messerly, W. D. Good. and

G. Waddington. J. I\m. Chern. Soc. 72.. 5075 (953).
:ID
~.
D. W. Scott, J. P. McCullough, \rI. N. Hubbard. J. F. He!)serly, 1. A. Hossenlopp. F. R. Trow, and G. Waddington, J. Am.
Chern. Soc, 2!. 5463 (1956).
5.
w.
6.
M, Hansson and S. Sunner. Acta Chern. Scand.
lit
j
~....
..z
:l:
CO
CO
Vaporiu.t:ion Dat:a
F~
i!i:
o(')
I"'"
from room teliiper.ature to .... eoQc are consistent with the available liter.s.ture.
The entropy at 298.15
c..
."
0004

(~).
,.:z:
,.
ll.
7.
T. R. Rubin and W. F. Giauque. J. Am. CheJll.. Soc.
8.
Om. P. Khal'banda, Ind. Chemist ,!!:. 538 (1955>-
9.
Dec. 31, 1960; Dee. 31, 1966; Sept. 30, 1977
D. Good. J. L. Lacina. and J. P. McCullough, J. Am. Chem, Soc.
!l..
m
i!i:
m
:z:
0004
5589 (19S0).
723 (1963).
~.
800 (1952).
Landolt-Bornstein, "Numerical Dat.!! and Functional Re1a'tionships in Science I!nd Technology." New Series J Group IV, Vol. 1,
Part 6, Springer-Verlag, New York, 1977.
l..Q.. 1207 (1956) .
10.
G. P. Lucinskii, Zh. Fiz. !Chim.
11.
ICSU-CODATA Task Group, J. them. Thermodynamics
~,
331 (1972) .
H2 0 4 S
P
JoI
...
::
CO
en
c:..:I
..
CD
U'I
SULFURIC ACID (H S0l,j)

2
SULFURIC
([DEAL
r
~
......
z
T. K
o
0
0
<
(H2S04)
GFW-98.07311
GAS)
-------~~----~
Cp"
SO
-(co-B"_)/T
0 .. 000
0.000 INfiNITE
10..062
16 .. U4
55 "
64 .. 267
1'.739
73 .. 019
20a01CJ1
71 .. .J88
11 .. 318
20.019
71.512
23~313
17 .. 765
25.831
1:1,,259
Ha6oft.lt
8.018
30.978
31.11'1
U .. I.Jl
'92 .. 506
100 .. 051
103 .. 354
llOO
1100
30 .. 098
32.883
32.341
109 .. 245
80 .. 007
87.T34
106 .. 'HI7
85 .. 91)6
3j .. .:i~!::t
1U .. 89C
:303.. 168
11lt .. 384
11.& .. 12&
89 ...92
'1.1&2
...
1
9.0
....,.
1",00
lSOO
34 .. 1.31
% ...
5.
75 .. 56'
71.935
82 .. 031
84 .. 0Q6
92.807
nOD
HOC
3 .... ,.51
1180.939
)4 .. 1]..1,
121 .. 036
.1.800
1900
;.:000
34.. 986
35.209
35 ....09
12.) .. 029
124.<92;7
U6~738
'95 .. 879
~1 .. 313
98~ 136
100 .. 091
2100
4:4.00
2300
2ltDO
35 .. $87
J5 .. 1.r,.1
35.8,.1,
)6..021
J6 .. .Ll9
128 .. 410
UO .. l.i!9
1.11 .. 72:1
133 .. 252
134.. 725
102.670
103.,89U
1Q5 .. 090
106.. 246
2500
2600
2100
36 .. 2+5
J6.3~2
1lob .. 1"
137 .. 5U
2800
,,900
3000
]6.43.0
.lb. Si~
16.584
U8 .. 817
140 .. 11.1
1"1.356
3100
]b .. 6Sl
3200
36.113
3& .. 710
36.. 8Z3
3300
)400
]500
360.0
1100
J.ao
]6.811
36.911
J6.95s
J6 .. 997
31.0)3
' ..... 312
l(a~4I>01
107 .. 36'
1.08 .. 460
109 .. 521
110.5541>
111.560
U.l .. 5S1
1U.721
144 .. 852
1..I...: .. !i41
1U.. 497
U .... UO
145 .. 950
115 .. 3-1tl
U1 .. 018
H& .. Z31
148 .. 058
111.101
117 .. 951
149 .. G10
LSO .. 05tJ
118 .. 183
37 .. 1)67
Ul.DU
151, .. 935
119.598
120 .. 395
4200
UOO
4400
31.098
l7 .. lZ7
~7", 1,55
31 .. UU
.37 .. 205
152.ee71
153 .. 765
1.541>11639
U5.,494
156.)30
4600
31.221
157.. 148
1S7.9.9
U8 .. 7.ll
3900
4090
4100
'.00
..
--------~
Ir-W...
4Bt'
-3 .. 905
-172.318
... .J.06)
-173.805
-11<\ .. 935
-1.16"
0.000
-1150 .. 100
U1 .. 116
121 .. 9",
U2.691
123.42.7
14:10 .. 149
121t.&58
U5.55]
126 .. 2..16
126 .. 907
127 .. 5061
1138(1)
-191 .. 156
-189 .. 112
-1,90 .. 198
-119 .. 40]
-181.917
-UI .. S37
-!U .. S61
-118.539
-96.996
-6.;I .. l65
19.211
13 .. +68
11.196
9 .. .t32
-18 ... o.n
-55 .. 035
-46.732
-3&.458
-30.209
-",,1.,985
.... 669
3.415
1......02
3it3!)?
U .. 76?
46 .. 253
49 .. 763
Sl..29.
56 .. 5+.
60 ... 11
-un .. b<tl
-U7 .. 164
-116 .. 698
-l86 .. l11
6.3..993
67 .. 5!l19
-105 .. 166
-185 .. 303
-15+.8.'-5
-184 .. J9Q
71 .. 197
-183 .. 940
1 816
78.4,H"
12 .. 0110\
85.731
89.386
-183 .. 497
-183.059
-182 .. 6]1
-U2.209
-181.195
-13.185
-5.,6>05
2 .. 552
lO .. 690
18.810
26a911
3 ..... 995
4] .. 061
51 .. 116
59.155
-UU ...).81
, .... 716
61 .. 179
-1.80.. 989
100.. 390
10+ .. 0JO
lG7 .. 755
-180 .. 596
-180.2141>
-179.818
75.191
S,hl'l
9.1...119
99.154
111 .. 1\44
115 .. 1.38
U8 .. U6
122.517
-119.470
107 .. 121
93.. 0lf-8
126.2412
12'-951
133 .. 662
1:37 .. 31'
1411 .. 093
U.f, .. 81l
J.4 .... S3~
152 ... .2.51
-179 .. 112
-178 ..
no
-178 .. "'16
-178 .. 019
-In.lSO
-171 .. 42&
-177.116
-).7& .. 810
-U6 .. 5U
7.,517
6~008
Ul.8U
5600
5100
37 .. 39+
16ft.ItO
37 06
J1 .. U8
131 .. 300
131.818
U2.461
133.. 031
133,.600
-113111"
31.1t",9
165.150
1,65.801
166."0
161",010
115 .. 15l
119.,.592
5900
6000
193.333
197.076
lOD.al9
"'171 11 ,'.21
-IU.601
-111 ... 2:56
-1 n.o
Sept. 30. 1911
2:6"' .. 8<\-6
272 .. 6017
280 .. 504
280.)21
2'i6.154t
S-O-H :: fl0S)0
I,A1SIC :: [1.i.5092 x 10- 11 1.1.) &3 em 6
q)
29B
and Abel (~.> leads to t.Hfi98 values within 2 kcal/Jllol of our adopted value.
AHr 298 kcd/lnol
Source
(!>
(-')
~H!29B (H 1 $1.l. ,g)*
3rd Law
Drift
gibbs/mol
1l.6J-1j.93
H:.HO.l
20.S:!O.1
4.910.2
_174.0
523-673
17.7:0.2
19.7.tO.14
3.310.3
_174.8
No. Pts
Reaction
211.2tO.3
23.1110.5
-1.6.1'0.1
_175. B
333-~73
23.710.1
23.5tO.l
-0.610.3
_175. S
(~)
(.!.)
596-756
(!)
-oft.lO'
-+.. 736
-5 .. 13"
... AHf
-5 .. 861
-6 .. 191
Ruction:
-9 .. 669
-9",8U
-9 .. 951
-lOeOM
-10",213
-10.. l:i6
-10 ....
-10 .. 510
-10..610
'5
-lO~lIJ
2S.HO.ij
23,3:t0.3
-2. 7.t0. 7
_175.7
23.320.6
23.0O.5
_O.laO.S
_175.4
1;;
rn
~
):10
is CAlculated using the third la.w 6Hr 298

29S
-5~509
-1.825
'0
53
n
::r::
kcal/mol
29B-603
-9.0l9
22'S .. ' l l
583-785
-1 .. 051
-8.265
249.113
257 .. 011
O-H '" [G.S?)
(2)
l<Wo II 80a
154.1,u
16211625
241 .. )Z8
0-5-0:: flD9.1,17U2Jc
-3 .. 852
-6..!i0)
-6 .. 7,7
-7.. 015
-7 .. 339
-7 .. 589
2.33 .. "'1"
Thomas and R4I1Isey
-2 .. 242
-2.ln
-9.199
-9 .. 36~
-9 .. 51.9
-174 .. 900
-lH.661
-174, .. "31
-11<\ .. 211
-174.000
a
S-OH :: [1. 55)
-].361
194 .. 115
UI .. 376
1.1z..1U
5680)
The vapor phase equilibria. of the "254' H20. and S03 system have been determined by PV! studies by Bodenstein and
Katayama (..> and Suvorov et: 41. (:!.) and by vapor pressure me~6\lN!tflents by Luchinskii (~). Using the reported equilibrium.
values (after correcting a few typographical errors) for the reaction H S0 (g) .:: H 0{g) .jo S03(g). we calcula:te AHf Z98 ueing a
2 4
2
second and third law analysis and auxiliary data (). The results are hbulated below. We adopt AHf29S(H2S01l,g) :: -115.7:1.2
kc.al/lllOl whi(:h is the median of the three values derived froll! the third h.w lIHr
The analysis of vaporization data of
-1 .. 6"
202 .. 0'U
209 .. 911
211.114
114..640
llS9(1)
"
3-0:: [1.42] A
Product of the Mom.e.nts of Inertia.:
-0.913
-115 .. 401
-175.148
1.10.9o,
1'''](1)
1 .. 4t35
-'~851
129..4&19
11150(1)
3610(1)
Heat of FoI'llt.ltion
0 .. 551
-0.,242
- ....10
1.30 .. 096
130. 703
Dec, 31. 1966;
16.125
-&..665
128 .. 215
128.8SZ
[390JO)
834(1)
550(1)
31.,453
UO~S24
-us
.. ""''!'
-175",669
Bond Angles:
~7116115
Illll0l1
130 11 95>8
138.890
H5~On
Point Group C2v

Bond Distances:
"" .. 3"
186 .. 297
162: 30
107.112
81.632
oZ ...lIS
178.416
16).U9
155..983
159.. 111
163 .. 441
11).61119
-176 .. 224
160 .. 99.
161. 719
31.'"0
In.SU
U ..... +14
23.051
37.353
37..J168
31.. 3IU
saoo
-lW .. 4n
-156 .. 183
-IH.OQ9
-IOS.4IM
.31 ..-,)8
5400
5500
(400)(1)
-19Oean
-190 .. 555
52:00
SlOO
159.502
160.2.55
1",Hll
+0 .. 085
31 .. 322
31 .. 2~9
J7 .. Z88
.il.. ~OO
1223(1)
361.976
-12:8~391
5100
uoo
883(1)
INfUUTE
-168 .. :U"
-135.4181
....
4800
[380](U
-112 .. 378
-80.H"
-11.724
H2 0 if S
2 kcalfmol
Vibra.tional frequencies and Degeneracies

em- l
><I, clfI- 1
toI, cm,-l
-111.16'"
-lll .. 986
32.+13
35 .. 118
2 ked/mol
dHf298.1S :: _175.7 t
(3500)(1)
7.344
lQ"ZOO
16 .. 4:1':;
13 .. 157
25 .. &1422..552
29.. 124
:!:
III,
"Ub.06.Z
-lIt9 .... 09
-HZ.4I91
19.J~'
5 29B H :: [71.39 j; 0.5] gibbs/mol

Ground State Quantum. Weight =: (1]
lAcK.
-175 .. 71.2
-176 .. 1U
-In .. .376
.n .. Z49
",,"DO
-------IIGI"
0.031
z.,,z19
"'615
71. .. 31'
12 .lU
B.,6ID
AHfO ::: -172."
HZOqS
ACID
SF'W :: 96.D73"
(IDEAL GAS)
A)
H SO .. (.t) = H S0 4 (g)
2
2
B)
H2S0~(g)
'" H2 0(g) + S03(g)
Heat C4paci ty and Entropy

The molecular structure of H S01< (g) is lIssumed to be tetrahedral with differing bond lengths fo[" 5-0 and S-DH. This
2
adopted structure is consistent wi"th the X-ray and electron diffr,,"ction studies on H S0 4 (c) by Pascard <:!) and Pascard-Billy
2
(~). respectively, and the X-ray scattering study on H SOij(f.) by Weidner et al. {~.>.
The latter study gave results which
2
could be interpreted by models haying point sym.m.etry C and C ' In both mode.ls~ the sulfur-oxygen bond distances are
2
2v
equivalent within the experimental uncertainty. For the C2v model. the O-S-O bond ongles coincide with the tetrahedral angle.
In the C m.odel these angles are split. but not as extremely as in H S0 4 (c} (2, ~.>. The OR dista.nce snd 'the S-O-H angle ar--e
2
2
3S
taken froM those for "20(8). The three principal moments of inertia are: I :: lli.ge 'X 10- 39 , IS:: 17.01 x 10- , a.nd
A
IC :: 17.10 x 10- 39 g em 2
The vibrational frequencies .are from the infr4red studies of Chac.kalac.kal and Stafford (10) and the comparisons of Giguere
and Savoie (ll'>. The infrared studies led to the assignment of nine vibrational frequencies while the remaining six were
estiJnated <!Q.,) by comparison with the infrared frequencies for the crystal and RaI!I.an frequencies fot' the liquid.
References
1. J. S. Thomas and A. G. Ramsey, J. Chem. Soc. 123, 3256 (1923).
2. E. Abel, J. Phys. Chern. !Q.,. 250 0911-6); J. Phys. Chem. g, 908 (1948).
~,
3.
G. P. Luchini!lJdi. Zh. Fi%.. Khim.
Ii,
!9.. 710 (1965).

B. Bodenstein and H. l<atayama, Z. Ele.ktrochem. ll, 2114 (1909); Z. Physik. Chem. !!. 26 (l909).
JANAF Thermocltcical Tables:
H S0Il-.(1). 9-3D-77; S03{g), 9-30-65; H 0(g), :-S-31-61.
2
2
R. Pa.scard, Compt. Rend. 211-0, 2162 (19.55).
5.
6.
7.
8.
9.
10.
11.
1207 (l95S).
A. V. Suvorov, R. B. Dobrotin. and S. M. Gadx.hiev, Russ. J. Inorg. Chern.
C.
J.
S.
P.
PasCBl"d-Bil1y, Acta Cryet. !.!. 829 (1965).

U. Weidner, H. Geisenfelder, and H. Zimmerman. Ber. Bunsenges; Phys. Chexn.
M. Chackalackal and F. E. Stafford, J. Am. Chem. Soc. !!. 723 (1966).
A. Gigull!l.N! and R. Savoie, J. AIl. Chem. Soc . .!!. 287 (19S3).
Z!,
BOO (1971).
H2 0 II S
IMlROGDI SULFIDE
HYDROGEN
(IDEAL
.....
T. It
.0.,
!O.
.0.
fO.
1.000
.....
....
,
II
:'"
49.. 202
9 .. 306
9 .. 131
IO .. Utl
10 .. 561
1.0 .. 941
55 .. 19'
56 .. 660
51 .. '88
, ' .. 209
60 .. 3"2
O.. CUS
50 .. 100
50 .. 81'
5l.546
2100
2200
2]OD
24>00
2500
U .. 111
1] .. 210
1')..)60
uco
2100
.2100
2900
1l .. 590
n .. 655
1.3 .. 715
U .. 7n
U .. 124
noo
3200
nao
nao
13 .. 114
1)..921
1.3 .. 965
14 .. 007
3900
4000
... 100
4200
4JOO
""'00
4500
4600
4100
.. aDo
4900
5000
........
13 .. 444
U .. 520
1"~O41
n .. 221
n .. 709
14 .. 171
14 .. 631
75 .. 0n
15 .. '02
15 .. 919
1'6 .. 126
-,
..."
-1'",'"
-1' .....
'.124
-4.U2
- ..... 900
-4.'.
-5 1
-6.'"
2 .. 621
-1.2102
] .. !}IO
'Z.2"
4 .. 515
5 .. 612
6 .. 687
-21 ... !64
1 .. 1'99
1 .. 943
-21 .. 6Zl
10.115
H .. J12
12 .. 512
-21 .. 651
-21 .. 676
-21 .. 682
-2"'677
-21 .. 5U
-21 .. 4n
2'S.. 5 ..5
-21 ... 392

-21 .. 350
3 .. 0"
4 .. 261
5 .. "29
6 .. 597
T.. 76'
6,. ... 69
62 .. 262
6Z .. " ..5
61 .. QU
26.'00
21 .. 26)
29 .. 631
11 .. 005
12 .. 31'5
-21 .. 309
-21 .. 266
-21 .. 226
-21 .. "',
-21 .. 144
13 .. 710
35 .. 1.60
16.554-
-21..10)
-21.06'
-21 .. 026
-20 .. 919
-20 .... "3
1" .. 721.
15.. 111'5
1,7 .. 02.
II .. UZ
-20.918
-20.ln
-20 .. 111$4
-20 .. 8.2)
-20.79'S
20 .. 41)
21 .. 6)4
-20 .. 161
-20.:r41
-20 .. 717
-20 .. 6"
-20 .. 615
26.224
21 .. 371
21 .. 514
29.. 660
)0 .. 105
-20 .. 656
-20 .. 619
31 .....
33 .. 090
141 .. 232
15 ... )11
)6 .. 511
n . uz
u .. n.
64.C15
" .. "25
" .. 156
65 .. 011
,,:J
lJ ..
) ' .. 356
-1l .. 414
46.....24
U~25+
'4 .
14 .. ]1'1
18 .. 565
78 .. 909
79 .. 2'"
19 .. 515
" .. 197
66 .. 1"
67 .. 1.17
67 .. 453
6l .. l'2'S
67 .. "2
"' .. Z15
50 .. 705
52 .. 131
1 .... 397
14 .. 423
14 .... 50
14 .. 4"
14.500
10 .. 213
10 .. 523
10 .. 8,27
11 .. U5
1".418
.8 .. 2,.
68 .. 512
68 .. 76'
6 ... 01'5
69 .. 260
55 .. 012
'6..4535' .. ril1'
60.. 1'Z
-20.609
-20.. '91
11.106
69 .. 501
6'9 .. ne
'9 ..'912
10..202
U .. 24,
63 .. 6'91
65 .. 1'53
.....11
6 ... on
-20.511
-20.517
-20 ... 5.8
-20.. 562
-20 .. "6
....
6000
1.... 12'
14 .. 5.4
1.... 616
II.""
12.265
12 .. '11
12 .. 106
65 .. J99
65 .. 710
2... 1"
66 .. 607
1.... 52]
70 .. 429
47 ... 848
'S]".514
59.. 343-
-20~6Z3
)'0 .. 652
69.. 534
-20 ... '"
-20.541'
1'0 .. 999
11 .. .129
70 .. 8"
n .. CJ.89
12 .. 466
-20 ... 5+'
11 .. 5"
-20 .. 5)1
1) .. 835
'J'J .. 93'
n .. .50'
15 .. 407
-20.536
M .. 082
n .. '!iJ"
Dec. 31. 1960. Kt.r. 31, 1%1; OK. 31, 1965,
July 31, 1912 (OS): JUDe )(I, 1977
13.0.9
5U
-6 .. 310
-5 .. 1.4'
-3,,'11
20 .. 203
21 .. "'5
2.2 .. 8'6
.6 .. D15
66 .. )l4
14 .. ' ' ' '
....
--J.. ,
' ... 716

60 .. 111
60 .. 62'
61 .. 051
61 ... 66
la..,.!
n~aS4
)4)
-12 .. 113
-11 .. 021
-9,,061.
-2 .. 1"
78 .. 211
1" .. UIt
-10 .. 149
-lO.. '~U
-21 .. 662
-Zi .. 640
-2l .. 'l~
-21.'13
-21 .. '"
76.,722
17.10a
1'1 ..... ,
,,, .. ,U5
- .... D.
-'.. "6
l l .. nz
AS.OIO
16 .. 303
H .. '''O
14 .. 015
'4 .. 122
14 .. 156
14 .. UO
l" .. Z2)
5800
'nOD
72 .. 215
72 .. 729
-5.. 62'
IIJIIFlMITI
12 .. .2'2
1'.511'
40 .. 162
42 ... 113
4)"'58'
45 ... 00'"
14 .. '"
14 .. 661
14 .. 612
1.... 1'0'
......
7a .. 563
11 .. 113
ne61"
i .. fU
Loa Itp
"4.204
52.'13
69.]56
69.. CJll
1.2 .. 941
13 .. 065
.. ....
Ae'-
- .... 20 ..
-"'290
5l .. 6S4
57 .. U5
5' .. 714
51 .. 296
" .. 191
' ....Ul
62 .. .196
......
----4BI'
-1.n2
-21 ... ]68
-21.\80
65 .. M]
61h62!i
61 .. 3!IJ
61 .. 1M9
611.116
III
51 .... '"
5)
5)6
49 ... 151
"9 .... ' .
".,.ISl
12 .. 4'1
12 .. 651
1.2 .. 10.
14 .. 51.
.....
.'
.. In
.... 151
, .. 176
1 .. '04
I .....
5100
'400
5500
CI
4O .. J'J'
-Z .. 31'
-t .. 5I'
-G .. ltl
63.. 314
''' .. 2ZJ.
65 .. 061
:nao
::ID
1 .. 172
r-III'"_
INfIIMUE
".219
"9.121
11 .. " ]
1.2 .. 0'2
12 .. '0]
J600
:I
1 .. 91'8
Ollooa
-{Co-lI"_l(I'
1.200
....
....
III
0 .. 000
1 .....
1<\00
ldlDO
....
Cpo
54 .. Ul
5....944
55.553
56 .. 141
56.. 7C11
noo
~
"'CI
......- - -
---
61 8 401
1600
::r
'<
!II
GAS)
11 .. 281
U .. 514
nOD
1900
ZOOO
H2 S
(H2S)
GFM-H.0758
SULfiDE
-1. 10
-0 .. U4
t!~
8 .. 'Z6
1,0 .. 01.
11 .. 2\6
12 .. 406
B .. 565
l'.n:!
22 .. '111
231 .. 921
25.. 01'1
)1.... 2
31.. 1010
J9.. M6
101 .. 08.
42 .. 229
43 .. 31'5
" .. 512
4'.6'"
46 .. " ,
41 .. "7
(~S)
(IDEAL GAS)
2626. S (1)
Bond Distance:
S-H;: 1.32&
it
'.6"
1 .. 2"
-0 .. 42]
-0 .. 601
-0 ... .,..
-0.. 150
-O .. 'U
-0.. 17
-0 .. 935
-0 .. 988
-1 .. 031
-1 .. 084
- l .. U'
-1 .. 169
-1 ..
2'' '
0'
':
Co.
)II
z:
)II
H-S-H.::: 92.2
IAIBI
" ~.69 x 10- 119 gl CJJlS
."
Heat of FOl"lMtion
2 .. 1"
-0 .. '16
-1+.90 :t 0.2 kcallJlOl
1182.7 (1)
Product of the Homenta of Inertia.:
-O .. Ul
(!)
The heats of iQI'JIl4tion of H2 S(g) detel'1llined by varioul! workers including those reviewed in the previous JANAF analysis
weN! recalculated with the results shown below. No weight waa given to the work performed prior to 19314 and less weight
was given to the work of l<apustinakii and I<ankovskii (Z) because of the difficulty of establishing the
Source
-Thomsen
(1.
(.!,
"2S(g) + HI 3 (aq) '" 3 HI(aq) + S(.!lIIlph)

*"2 S (g) + 02(15) ., S02(g} + H S0 0H 0
2 4 2
Pollitzer (4~ 1909)
"2S(g) + 1 (c) ., 2' MHg) + S(rh)
2
Lewis and Randall (... 1918)
3 S(1) + 2 H 0(g) ;: 502(&) + 2 "28(g)
2
Zeumer and Roth (!. 1931+)
-1I.SOtD.IS
*H S(g) .. 02(&) ;: 50 (g) .. "2 S0 It"U 0
2
2
2
Kapustinskii and Kankoyskii (2. 1958)
~.94i.O.8
1IIt"2 5 (g) .. 3/2 02(g) = S02(g) +- "2(1)
.. Serh)
Equations which are not balanced involve two reactions occurring in various proportions.
Thon:wen
state~
-.!!!!298[from <1.
Reaction.
---
1882)
1882)
-2.0
-4.7. -11.0 i f SCamph)
_14. 89.tO. 214
-I. .... "
-I ... ""
-1 .. 511
-1 .. 5"
-le'5"
-1 .. 571
-1 .. 5"6
-1 .. 614
-1 .. 6n
-1 .. 647
-1 ... 66.1
-1.618
::D
g
::t
rn
!I:
)II
-4.921:0.08
r-

The thermodynamic functions were taken from the JANM' table for H S(g) dated Dec. 31. 1965 (1). These in turn were taken
2
from Gordon (!) except below 293 K where they were calculated by the rigid-rotor. harmonic-oscillator approximation. Gordon
had caJ.culated Cpo from 298 K to 500[] I< by ... method which takes into account second-crder corrections for vibrational
anha.rmonicity. vibration-rotation interaction, and centrifugal stretching. The spectroscopic constanta used were taken from
Allen and Plyler (!).
References
rn
-l.Ste.2
-l .. JI.O
-"')41
-1 .. 310
-I
::t
!I:
_14.lJ, -5.1 if S(rhoDiliic)
-1 .. 271
-1 .. 1.'
-1 .. 424
-I .. "".
of the products.
(}teal/mol)
Recalculated
The National Bureau of Standards prepared this table (ll) by critical analysis of date. existing in 1972.
selected by NBS (!Q). we recalculate the table in terms of current JANAF reference states for the elements.
-1 .. 243
34.0758
0.2 kcallJDOl
Bond Angle:
-0..210
:I'
2&1_.6 (1)
4.201
0 .. )11
0 .. 207
0 .. 055
-O .. ON
~.20
Vibrational Fregueneiea and Degeneracies

-1
4 .. '13
l .. nlt
1 .. 36'
I .. OM
0 .. '04
0 .. 51.
I:
H2 S
:I'
AHfhS.1S
,..1 .. 32.
2.671
GFN
AH.tO
Point Group C2v

8 298 15 1: ~9.15 sibbe/BOl
Ground State Ql.i4ntWll Wei,ht :: 1
Using bHf C
;:m
rrn
!II
....
U)
eo
II.)
en
c:
1.
2.
JANAF Themoch<l!l!li.cal Tables, 2nd Edition, NSRDS-NBS 37, 1971.

J. TholllSen, "ThermochenUca1 Investigations," Vol. II, p. 60, J. A. Barth.
3.
It.
J. Thomsen, "thel"mochemical Investigations." Vol. IV. p. 188, J. A. Barth, Leipzig, 1882.

F. Pollitzer. Z. Anorg. Chem. ~. 121 (1909).
""rrn
5.
6.
7.
G. N. Lewis and M. Randall, J. Am. Chem. Soc. ~. 362 (1918>H. Zeumer and W. A. Roth, Z. Elektrochem . .::.!2. (lll, 777 (19314).
A. f. Kapustinskii and R. T. Kankovskii, Zhul". rho Khim. ~. 2810 (1958>-
z:
S.
9.
10.
Leipzig~
1882.
iii:
rn
-I
J. S. Gordon, Thiokol Che!l1. Corp., personal communication to D. R. Stull. Feb. 7, 1961.

tL C. Allen and E. 1<. Plyler, J. Chem. Phys. ~, 1132 (1955); ~. 35 (1956).
S. Abramowitz et a1.. U. S. Natl. Bur. Std., Rept. 10904, 239, July, 1972.
-1 ..69'
-1 .. 701
-1 .. 720
-1 ..1"
-i .. 146
H2 S
...
eo
..,
III
CD
01
01
:..
011
8:
IODQSlLANE (SiH
IODOSILANE
(IOEAl
i'
~
...
:-
:"'
T."K
GAS)
(SIH 3 1l
GFW-158.0142
~-------~-----Cp.
0.000
8.306
S"
0 .. 000
!U.723
ill-Oil
iNFINITE
'0\.5711
K 31 S I
AlII"
-.l .. 11H
-2.085
-IOlUt:.
0 .. 000
). .. 995
1...230
64 .. 149
10.
.00
500
13.045
64.129
6 .... 14'9
15 .. 108
16.125
6B .. e11
1'2 .. 402.
0.021t
.5 .. 217
66.. 361
1 .. "1136
'9.
600
18.0"'8
19.151
75 ..
.~.
ZO~08.
81 .. 081
8J.,00
1000
20 .. 112
21 .. '28
70'
UOO
.1200
....
1300
1500
1600
22 .. CI17
2z .. ns
22 .. 926
25.25"
23 ... 5]3
23.. 171
,991 ... 7,...

51011>
-9",101
93.285
94 .. 11!19'
7J.... 17
16 .. 609
11 .. 140
18 .. 831
19 .. 45.1
ll .. l'e.3
-9 .. 176
-11.1'28
-9.. 610
-11 .. 611
U.049
16 .. 217
U .. lIO
20.54!
22 .. 698
19.883
10 .. 1'99
26.4-'8
-9 .. 554
28.856
24.84'\1
-21 .. 493
27 .. 10",
11 .. 881
U.262
33.686
36 .. 123
-21.391.
-,Zl.216
-21 .. 18&
29.9',
32.80'1
35 .. 65,
38.,13
-Zl .. OH
-20 .. 915
-20 .. 815
)8 .. 49<\
1.900
lODO
2 .... 301
2.... ""'2
1.01 .. 80'9
82 .. 130
83 .. 147
>100
24,,56Q
24 .. 6604
24- .. 15'
103 .. 005
1M .. 1.50
l05.ZIt1
106 .. 301
101 .. 319
141.636
85 .. 4-91
86 .. :3]2
I!I1 .. H3
87 .. 929
10l .. Z97
8a .694
1!I'9.438
. ".
nco
.noo
25 .. 180,
IGIJ.i41
HO .. 152
111 .. 033
111.886
90 .. 161
90 .. 86&
n .. uo
21;.103
4l .. Q.l5
43 .. 506
45.'85
48 ..... 13
50 ...67
53 .. "8
55.,914
" ..... as
'1le,53
61.001
92 .. 222
92 .. 815
6.J .. S21
66.045
61 .. '12
71.1.1113
112 .. 711
111.514
114 .. Z92
1500
25 .. 220
25.256
25 .. 289
25 .. 31'9
25 .. )41
340.
25 .. lJl
..1.16.496
3700
2'.397
3aeD
111 .. 869
111 .. 529
. . 00
25.,419
25 .. 43'
25 .. ua
tn .. l~1
"
96 .. 481
'il.C!"
119 .. 114
97 .. 589
86 .. .J39
HOC
4200
2504116
2'5 .. 4-92
98 .. 123
88.886
45(10
2' .. '08
2'.'22
25 .. 535
119 .. 803
12Q ..417
Ul .. on
121..603
122 .. 171
3400
3900
n.,.
...,0
46
1t700
4800
"'00
U!5 .. 0'-"
U5 .. 181
25 .. !MI
25 .. ~
25 .. '11
2'5 .. 581
122 .. 138
121 .. 288
12] .. 826
124 .. 3"'.124 ...810
25 .. "1
5100
2' .. 600
lZ'!I .. 3Tf
25 .. 609
.1,25 .. 815
':WD
,.00
25 .. 611
25 .. 625
25.. 6lii:
126.. 3.62
126 .. 8<U
25 .. 63'
25 .. 6"
UJ .. 173
UI .. ,Z27
12.1 .. 6'73
12111 .. 1.12
129.'43
.....
5'00
.......,.
510'0
5100
9.3 .. 512
' .... 134
94.. 142
.. ]31
"'",918
2' .. 6'2
25 .. 65,
2'5 .. 6640
121 .. 312
98 .. 647
9 ... 160
99",661
100 .. [57
100.642
101 .. 118
101 .. 586
102 .. 045
102 .... 96
102 .. 9~O
UU .. 376
1.) .. 636
16 .. 172
7a.. Ul
11 .. 2!U
83.194
-9 .. 323
-9 .. 549
-9 .. 695
-9 ..
-9",810
77,
-20 .. 11'
-20 .. 611
-2C .. S"
-ZO.'11
l.281
-1.1'16
-1.6.1
10'.'uJ
.i.U .. ,u.
H .. ]21
1t4.151'
46."5
1t9.802
Bond Distances:
Bond Angles:
-2 .. " .
-3 .. o,o
-3.207
-) .. .307
-3.394-l ... n
-J.6H
-l .. l'14
"'] ... &96
-4 .. 006
-4.105
-4.196
-4 .. 219
-4.)54
U4 .. 4)1
118 .. :)21
'3 .. 72&
99.129
104 .. '2.
-4 .. 100
--\.n4
-4 .. 7"
-4.'25
-4 .. '62
-'.03.3
-5 .. 217
-, .. 19'
-S.55S
-S .. 711
chlorosilanes <:1,>. A cubic interpol.ation fits AHf o data for the chlol'ome'thanes 4nd hAS been propo$ed for bromm:u~tha.nes 4nd
iodomethanes <.~). Experimental bHf Q values do not seem to exist for Cll.I' Carli and CHBr , while published values for CBrLi and
3
CHBr) .arc the Subject of con'troversy (!.. 311-1 3 Br,g). Moreover, the cubic scheme proposed (1) for CH II,j._1l is 6urp:risingly
n
different frOM those of the other halomethall.es (3.), i.e, the first differences in t.HfO exhibit a otinimum instead of a maximum.
These uncertainties preclude \.Ise. of 'the iodofl'N!t:hanee for predicting lIHf O of the iodosilant!s.
'that linear interpoll!ltion of AHfQ is all 'that is justified by available data.
Ul'.,U
"'6 .. 001
""6 .1.1'
-6 .. 263
-6 .. :H6
163 .. 765
169.131
-1 .. 018
-1.10'
-7 .. 196
"1 .. 21110
-7.:161
-HI .. U'...
J,e .. 64!6
196 0 003
201 0
206 0 13,
2UolD}
-UO ..142
-no.au
Hunt and sirtl (~) .elsa concluded
He-at Capacity and Entropy

The molecular structure is Msed on mi(!l'Qw<lVt!. data of Kewley et a1. (~) for isotopic forms of the four- DlOnohalosilanes.
The authors concluded that 'the silyl group is effectively 'the saJne in all four halides. We adopt effective (raj structural
pa:t"'ameters rather than sub8titutionil.l (r s ) parameters.
nAtions
(i).
These are in reasonabl<3 agreement wi.th preVious struc't:ural determiThe prinCipal mOJl'lent~ of inertia are IA :: 0.9970 x 10- 39 and 18 ::: Ie :: 26.1729 x 10- 39 g CJTl l
~
1. JAMAr Thermochemical Tables: CIH SiCg), BrH SHg) 12-31-76; H SHg).
6-30-76.
3
3
4
2. S. A. Kudch-adker and A. P. Kudchadker, J. ~hys. Chern. Ref. Data ::' 457
3. L. P. Hun't and E. Sirtl, J. E1ectrochem. Soc. 120, B06 (1973).
4. R. Kewley, P. H. McKinney and A. G. Robiette, J. Mol. Spectro5C. ~. 390 (1970).
-S ..859
1",
-Uo.1U
-110.100
IG'.'"
109 .. 923
115 .. 318
UQ .. 105
126,,092
L11..,481
-6 .. 9.2..3
U".6n
Si-l
2.1.137 A
('1::
3
H-5i-I:: 10S.So :t D.So
We n;gl;c't excited states and assume the electronic ground state to be lAl by analogy with CH31 'lQ,)' Comparison of t:he
halosilanes (l.!) and halolletha.nes (!Q.. g) sugge.sts that the 1owes't: excited state of SiH31 is at' ;::'30000 em-I. Ccnttibutions
from this state should be uniBtport~n't.
66 .. '63
H.o'll'
119 .... 5
185 0 25.
n,
IA ISIC :: 2. El31i4 x 10- 117 ,3 emS
-4 .. 602
"'0652
....
U8.Hz
U7.2U
129.1105
UZ.370
U4.9J.6
0.5 0
61 .. Q5tj1
-11D .. 463
10'.. 0.52
Ui5.4IM
:!:
Vibrational frequencies are f~m gas-phase infrared spectra (~, 7). Assignments 4N: consistent with liquid-phase Raman
spectra (S, 9) which yield slightly lower values for most of the. frequencies.
-6.6n
-6 .. 122
-6.8:Z5
-UCl .. '\.02
"110 ..
-Uo..,Z9.J
-110..,241
-1100201
!l6.'"
U'9.!S2
0.008 A
:!:
- ... U.3
-4.481
136 .. '6,
142 .. 250
1.. 1.630
153 .. 012
-1.10 .. 603
-UO.'30
Si-H" 1.1.186
H-Si-H" llO.l{2
Product of the Homen'ts of Inertia:
52.&2,z
55.435
1}8.241'
75 .. 062
11 .. 861
-110.611
592(Z}
lIHthe is estimate-d by linear interpolation between the values (V of SiI (g) and SiHI.4(gi. There e,r'e no experi~l1tal lINf'"
4
da:ta for SiH3I, SiHZI Z and SiHI:r
It is difficult to justify a. nonlinear interpolation schomc such ..!IS th.. t: adopted for 'the
82.91.1.
-UQ.. if6'
941(2)
362(1)
-2.na
-111..191
-111 .. 155
-"'11 .. 621
-lll.495
-111 .. 373
UtI. d41
104.19.
U6 .. 155
2206(;Z}
903(1)
Heat af Fal"lllation
72 .. 268
-1100'"
2192(1)
-2 .U9
69.U1
-UO .. Ul
-2 .. "3
-20.027
-19 .. 4)17
''' .. 0"
"3.984
'6.,36
H3 I S
1.1] kcalllnol
-2 .. 596
-20 .. Q84
'1 .. 434
11 .. UO
-.20.2:08
-20.1 ..1
-111.251
-111.148
-lU .. OU
t.Hfhs.15 :: [_0.5
~.210
5.. 4~
63.160
122..U'
U,.241
106.. 62'
AHfO :: ["2.0 :!: 14) ke4l/mol
1.55c
9 .. 713
-20 .. 41]0
-20 ..~!li2
-20.. 219
104 .. 221
104 .. 643
lOJ.. IJDS
GFW ;; 158.01112
S298.15 :: till.7S :t 0.06 gibbs/mol

Ground State Quantum Weigh't ;; (lJ
S.
...a.
!'loo
0.268
0 .. 070
-0.529
1-\.94>1
24 .. 1!U
2900
3000
-0.168
-0 .. 127
1.210
n .. 2:2.1
1300
24- .. '76
25.035
25 .. 086
25 .. 136
-0 .. 516
-3 ...UI
-111.9'1:8
81.II!IU
IJf .. 426
91 .. an
'~ .. l'"
100 .. '.59
2600
2JOO
2100
-0 .. '00
0.:315
72 .. 961
71.671
23 .. 97'
24 .. 838
24 .. 91.1
1.031
.... Kp
[IIWUUTf
-G o l!4
0 .. 211
85 .. 1]41
61 .. 6"
63.. '90
10 .. 3U
(IDEAL GAS)
Vibrat'ional Fl'equencics and Degeneracies

-1
-1
&CI"
1.'9'5
C .. l3!)
-0.2.."
-0 .. 36'
\ .. 11'2
6 .. 63)
1 .. 5'!1l
10 .. 646
U .. 761
'11 .. 461
noD
2200
2300
20\00
2500
..--------
8"-11"'_
,..
65.11)9
''' .. lit,
1)
~------~
10.49613.002
20.
-{C"-H"_lrr
Point Group C 3v
L. E, Sutton, "Interatomic Distances," Spec, Publ. No. 11. 1958; "Interatomic Distances Supplement,'" Spec. Puh1. No. 18,
1965.
The Chemical Society, London,
6.
7.
R. N. Dixo]') and 11. Sheppard. ']'r~n5. Fdl",1day Soc. ~. 292 (1.957); J. Che11l. Phys.
H. R. Linton and E. R. Nixon, Spectrochim. Acta g, 41 (1956).
a.
D. f. Ball. H. J. But'tler and D. C. McKean. Spectrochint. Acta

Oxford Univ 1961.
-6 .. JOJ
9.
10.
11.
r. Feher, A. G. Wronk:a and B. Mostert, Monatsh. Chern.
~.
li.
11.
215 (1955).
451 (965); unpublished data from R. Taylor. Dissert.,
360 (973).
G. Hoel"zbel"g. "Electronic Spectra of Po1yat.omic MolecUles."n. VAn liostrand Co., Inc. New York:. 1966.
G. C. Causley. J. S, Clark and B. R. Russell, Chem. PhYIi. Lett. 1!. 602, (1976).
-1 ... .0
"1.515
-7.5.1
-1."8
-1.726
Dee. 31, 1976
H3 ! S I
::E:
~
1'1'1
,..~
AMMONlA (NB: )
3
AMMONIA
(IDEAL
( NH3 )
GAS)
6fW-17.0304
_______
T.
Cpo
46 ... 048
0 .. 016
0 .. 904
1 .. 869
-10 .. 9&0
-11 ..... 112
-llG917
-) .. 176
loon4
-0 .. 496
J .. 119
-1 .. 3n
-2 .. 023
-2 .. 511
-2 .. '910
-3 .. 228
52 .. TQl
11 .. 557
12 .. 245
i l ..
13 .. 502
14 .. 068
H .. 591
60~ I"
6l .. 44-6
15 .. on
15 .. 510
15 .. 909
1600
1700
1800
16 .. 271
16 .. 59'
1.6 .. 896
1'100
lOOO
17 .. 165
11 .. 408
2100
17 .. 621
17.. 82'5
U .. OD"
Z.. 913
-12 .. 219
54 .. 426
56 .. 01S
501' .. 4'95
..... 032
-U .. 516
-12 .. 116
SQ .. 2'95
58 .. 885
51 .. 015
6 .. 480
1 .. 100
62~633
6] .. 766
~ .. O14
u .. 62'5
6't~850
$4 .. 119
15 .. 1.97
65 .. 889
66 .. '85
61 .. 842
68 .. 163
6'9 .. 650
70 .. 505
11 .. 329
n .. 5S4
HOD
3800
)900
4-000
19 .. 216
19 .. 252
19 .. 284
19 .. 310
1'9 .. 331
64 .. 004
78 .. 839
19 .. 40'9
79 .. 964
64 .. "5
64 .. 871
65 .. 300
10 .. 50050
" .. 715
66 .. 122
66.. 521
53.. 24>5
55 .. 168
51 .. 095
b6~913
59 .. 025
..0 .. 951
tH .. 032
81 .. 546
8Z .. 047
82 .. 536
1U .. 01.4-
83 .. 4>80
33 .. '936
84 .. ]@11
84 .. 81.7
85 .. 243
1S, .. M9
86 .. 067
86 .. +66
&6 .. 85.
19 .. 300
:D
5100
S200
5300
1' .. 300
19 .. 300
:'"
"'00
'500
19 .. 300
88~142
19 .. 300
88 .. 6%
...
,!II
III
<
ji!.
00
5100
5I!lI0O
5900
6000
19 .. 300
19 .. 300
19 .. 300
19 .. 300
19 .. 300
36 .. 194
)1!!-056
3'9 .. 92'9
41 .. 810
18 .. 253-
19 .. 357
19 .. 343
19 .. 325
14.3"
4) .. 100
45 .. '591
47.501
49.. 411
!S1 .. 325
4.00
4...,00
5000
CD
1:0 .. 111
60 .. 638
11 .. "1
19~361'
25 .. 109
21.081
28.. 813
30 .. 682
32.506
59 .. 020
59 .. 512
17 .. 0:n
CD
iii
57 .. U2
58 .. It!'B
18 .. 936
19 .. 006
19 .. 069
19.. 123
19 .. 112
16 ... 394
20.. U'
21 .. 828
2J .. 557
51 .. 215
18.658
15 .. 717
U .. iIlI06
11.450
55 .. 385
56 .. 032
56 .. 662
3100
3200
3300
3400
,500
18 .. 67,+
18 .. 769
19 .. 373
81 .. 239
n .. 614
ei .. tel
8' .. 044
89 .. 386
. , .. U1
'0.. 051
9Q .. ]76
67 .. 297
61 .. 61S
68 .. 045
68 .. 410
68 .. 168
Moil9
62 .. acJI
64 ... 826
66.. 763
68 ... 1(10
10..638
69 .. 465
72.. '76
14 .. 51.3
16 .. 449
18 .. 384
10..31.7
69 .. 105
10 .. 140
10 .. 469
70 .. 711
-1l .. 365
-13 .. 380
-U .. 31"
-13 .. 348
-13 .. 306
-U .. 251
-U .. U3
-13 .. 106
-U .. OI9
-12 .. '.2T
?
!'3
...
31 .. 611
3 .... 4.1J
31 .. 233
40..037
U .. 136
4'S .. Ul
-12 .. 32.8
U .. 421
51 .. 208
-11 .. 124-12 .. 616
53.990
56 ... 16a
-1Z .. 507
-12 .. 194
-12 .. 282
-12 .. 168
-12 .. 051
59 .. S4>1
-H . '''O
-11..829
-11 .. 118
-11 ... 610
-11 .. 5D5
62.111
65.. 01'4
67 .. U5
70 .. 5"
1'1 .. 05'9
89... 193
92 .. 524
95 .. 252
-11 .. 0]8
91....78
-11 ..... 0,1
-10 .. 958
-10 .. 884
1.00..103
-1.0 .. 154
-1,0 .. 699
103.. 426
106 ... 1.6
10, .... 861
Ill .. S.]
-lD .. 6!JO
.11 .... ,J01
-10 .. 116
-3 .. 490
-3 .. 110
-3 .. 191
-~ .. O51
- .... 197
- .... '319
- ....Z6
-4 .. 521
-4.. 605
-4 .. 641
-4 .. 149
-4 .. 110
- .... ,,'
-4 .. 866
-4 .. '963
-5 .. 005
-5 .. 01.4
-5 .. 079
-$ .. 11.2
n7 .. 0u,
-10 .. 609
-1O .. 5H
n9 .. 1)2
-10 .. 547
-10 .. 527
125 .. 1",
86..108
.... 038
-10 .. 516
-10 .. 511
-10 .. '11
-10 .. 518
i l l .. I."
UO ... 5n
I:U .. 10l
1.36 .. 014
122 .. ~
-5 .. UI
-5 .. 197
-5 .. 2.21
-5 .. 244
2'1'
-5 ..
-5 .. 30%
-5 .. 321
-, .. 33'
- , .. ]53
-, .. )61
-".. ]82
-5 ..39'
-5 .....01
-5 ..... 19
- '....10
-5.. 441
-5 .. 451
-5 .. 461
-5 .. 411
89~"8
-10 .. 528
ULna
-5 .....0
-5 .. " ,
-5 .. 491
-5 .. '05
-5 .. 512
12 .. 6)3
91, .. 891
93.. 828
9, .. 151
'1.. 68.
99.618
-10 .. 542
-10 ... 562
-10 ... 5'5
-10.612
141 .....U
144.. 1.56
146.. lJfl
149.5&6
152 .. 300
-5 .. 520
-, .. 527
-5 .. 'M
-5 .. 541
-5 .. 15"1
UK. 31, 1960; Mar.
:n.
-to .. 644
1961; Sept. 30. 1965;
3506 (1)
-1
~
lO~2 (1)
-1
-1
~.!!!-
3517 (2)
1691 (2)
Bond Length: N-H := 1. 0124 A

Bond Angle:
1(.\6.67'"
0:
(external)
crCinte:rnd)
lAlaIe ::: 3.Ij.B2~ x 10-119 g3 cm6
Product of 'the Moments of Inertia:
Heat of ForlMtion
~cond
Co.
a.nd thiI'd law analyses of equilibriUlll data. for the reaction 1I2N 2 (g)+3I2H (g) ::: NH (g) cited in the preVious JARAF
2
3
plus more recent work of Schuh and Schaefer (.) were made using the revised thermal functions for NHa (g). All
:I>
of the previously cited work in reaction calorimetry plus the early 'WOrk of Berthelot (1.. ~) and Thomsen (!) were reevalUAted.
No significant differences in the third law calculations of 'the equilibriwtl data or in the corrections to the flow ct'llorimetry
:I>
'1)
evaluation
data of Ha.ber and Tamaru Q1.' and Wittig and Sch.inat'z (!!' were found.
equilibrium and reac:tion calorimetry m.easurements remains unresolved.
adopted.
A recent evaluAtion
(!::)
Thus. the 0.1 kcal discrepancy between the result's of the

The previous JANAF selection (~) for 6Hf
of N'H (g) was
298
3
which includes new indirect calorimetry (unpublis.hed) further confirms this selection.
65
Source
<I.
Larson, Dodge
K~(~'>
1923)
(2. 1915}
(i, 1915)
HaDer e't al.
l(p(~)
t. Hf 2sB kcal/mol
Method
----
from KpClO-l.OOO
atm.
600-S00
10
from KpC30 atm, SOO-1200 10
atm,
!-laber. Maschke
l<pO
Schulz, Schaefer (., 1966)
Kp(l atm, 567-673 K)
Bet'thelot (Z,. 1880>
Indirect; Reaction of Br (aq) and NH3 (aq)

2
Indirect;; Reaction of 02(g) with NH (g)
3
IndiI-ect; Reaction of 02(g) with 1ili 3 'g)
Indirect; Heat of combustion
Berthelot
Thomsen
i.~.
(!.
1880)
1882)
900-1400 1()
oxalates
Beckel'. Roth (.!.) 1934)

(g. 1915)
l!.Hf296 }ccal/mol
298 (obs. -calc. )*

(e.u.)
-10.70:1:0.11
+0.24tO.15 4
-10.86
-10.88tO.15
_0.02:t0.15 b
-lO.aS
-10.67
-lO.62.t0.22
a.20tQ.B oC
0.1I1tO.3 d
-lO.!Hi
-10.7IHO.20
m
l!I:
n
:I>
-11.OOtO.15
Hatxer, Tama.ru <g. 19I5}

Witt:ig, Schmat:l: (g. 1959)
Flow calorimetry 039-932 ]0
-10. 9HO, 008
Flow calorimetry at 832 )(
-10.99.tO,05
(c)
-0.855+0. 00305(T_llDO}.
U-
OJ
U-
(d) -3.287+0. OD651(T-600}.
Heat Ca.pacity a.nd Entropy

The thermodynamic functions differ from those of the 1965- JANAF table
complete work of Haal' (:!!.).
(~)
in being taken directly from the later and fI'IOJ"e

Hai.'lr 'tt'e/!!,'ted in detail the. contl"ibutioh of the highly anharmonic out-ot-plane vibrational mode,
including its large coupling with 'rotation and its coupling with the other vibrational modes.
Haar's values of C; pass through

a shallow IIUlXlln'JIll between ~DOO and 500a K; 'they werie extNlpolated f:rom 5000 to 6000 K by assuming a constant value (19.300
gibbs/moll, A S\J.DU1\ary of Haar's estimated uncertainties and of th@ differences of the 1965 table from the present table (in
gibbs/mol) is as follows:
Unce.:(>tainties (Haar J 15)
1965 Table minus This Ta.ble
__so__
__
3__
~
~
-0.034
-0.033
0.006
0.006
+0.1142
-0.122
0.10
0.06
+0.265
+1.775O.G
The National Bureau of Standards prepared this table (J:!.) by critical analysis of data existing in 1972. Using the results
of Haar (~) and l1Hf o selected by NBS (l!), we recalculate the ta.ble in terms of R:1.9S7192 clll/(rnol K) (!2.) and current JANAf
!.....!
1000
3000
5000
0."
referenC1!l states for the elements.
JANAF Thermochemical Tables, 2nd
m
5.h
.....
=
c::
I\)
(I)
"U
"U
U-
l!I:
m
::z
-i
References
1.
::D
:J:
-12.1
-11, 10tO. 05
-i
:J:
l!I:
-11.9
Flow cl!llol'imetI'Y at 29B K
"'1'1
-11.4
Haber et 81.
-'eU5
12 .. 248
14..178
13 .. 2U
1l.494
ll.7l2
0.1 teal/IDOl
-5 .. 141
7i .. 1l2
71 .. 425
71 .. 734
72 .. 039
l'Z .. :n8
72 .. 924
:!:
lS :: -10.97 t 0.1 kc:a1/lROl
Second law analysis assuming ACp (gibbs/mol) equals (a) -2.672oj.O.00591(T-700), (b) -1.236 .... 0.00404(T-IOOO),
73.3'\>,
76 .. 094
U .. 8U
81.5.83
84...3l3
-11 .. 305
-11 .. 211
-U .. 122
July 31. 1972 (!IRS); June! JO, 1977
6 .. " 0
9 .. 219
11 .. 985
14.. no
17.. 561
75 .. 059
noo
2 .. 124
0 .. 781
20.. 31]
23 .. 182
25.. 9"
.21 .. 8(7
18 .. 564
4'00
-1 .. 430
-U .. 253
61 .. 152
61.651t
62 .. 1415
62 .. 625
63 .. 095
!II
6 .. 112
2 .. 113
-13 .. 12.
74 .. 361
19 .. 311
n .. Tlz
9 .. 119
18 .. 445
!::r
-U .. 149
-1 .. 131
-6-.01;\,
-3 .. 920
10,.. 612
1l .. 096
18 .. 166
i l .. lilt
19 .. ,149
19 .. 361
19 .. 311
19.315
-u .. oos
INFINITE
51 .. 854-
2600
4100
1t200
4300
4400
4'500
5 .. 223
-9.299
52 .. 602
53~ 329
72 .. 126
72 .. 896
13 .. 64tCi
....
::r
47 .. 063
41 .. IU
48 .. U6
4" .. 41116
HOD
240'()
2500
"00
2800
"'00
'.00
(')
-lO .. '\~5
-10 ..910
10 .. 825
2200
"
-0 .. 811
0 .. 000
~3tl
Mif29S
av
-1
-1 .. 610
46 .. 0iftS
17. 0301f
H3 N
AHfC ::: -9.30
S298.15 ::: IIs.Olta .t O. 006 gibbs/mol

Ground Sta.te Quantum Weight ::: 1
LooK.
53 .. 322
% .. 110
" .. O~8
4Z .. 753
GFW:

~Gr
INFINITe
1200
nOD
1't00
1500
ilDt'
0 .. 000
46 .. 101
"'8 .. 650
50 .. 801
HOC
--
37 .. 221
8 .. 513
9 .. 253
1.0 .. 050
8'"
YO-W_
-9 .. 299
-9 .. 930
100
.0.
50.
70.
-Z"ltDl
0.000
7 .. 955
8 .. 068
1 .. 521
.0.
.0.
1000
____
-(G"-II"_)/I'
S'
,..
.0.
20.
'<
~.m
H3 N
(IDEAL GAS)
Point Group C
Edition~
NSRDS-NBS 37. 1971.
~: ~: ~~b~:S~~ ~~~~, L~n~~~p~~n~:ri. C~~:kt~~heit'2~~1~9 (~i~i~).

4.
5.
5.
7.
S.
9.
10.
11.
12.
13.
II.!.
c.
r.
C. Stephenson and H. O. McMahan, J. Amer. Chern. SoC:- 61. 437 (1939).

Haber and A. Maschke, Z. Elekt:rochem. 21. 128 (915),G. Schulz and H.. Schaefer, Bel'. Bunsenges:-Physik. Che.m. 70, 21 (1966),
H. Berthelot, Compt. Rend. 89, 877 (1879)0 Ann. Chim. PhyS:- [5] 20, 247 (1680).
H. Berthelot, Ann. Chim. PhY'$. [5] 20, 244 (1880).
J. Thomsen, "Thermochemical Investigations," Vol. II, p. 68. Johann A. Barth, Leipzig, 18S2.
G. Beckel" and W. A. Roth, Z. E1ektrochem. 40, 836 (1934).
F. Haber, S. Tame.ru. and L. W. Oeholm. Z. t'!ektroc:hem. ~. 206 (1915).
F. Haber and 3. 'I'o!l.!U!l"u. Z. Elelctrochem. 21. 191 (1915).
F. E. Wittig and W. Schmatz., Z. Elektrochem. 63, 475 (1959).
Private Corl'llIu.mication, W. H. Evans, U. S. Natl. Bur. Std., July 1972; evaluation of ICSU-CODATA Task Group on Key Values
for Themodynamics. June (1972).
i~: ~: ~~~o~it~e:t :~~:u~u~: ~!~i.:?u;..2~~d~~9~!;-t.
17.
10904, 239, July, 1972.

CODATA Task Group on fund44ental Constants. CODATA Bulletin !l. December. 1973.
H3 N
0lIl
U'I
IQ
....,
CID
NO
SULfURIC ACID, MONOHYDRATE (H2S0ItH20)
r
~
J
~
-,.J
I-
:"
SULFURIC
Ae I D.
(L I QUI D)
6FW-116.0BH
T. It
0
o.
2~
2.'
AONOHYDRATE
---.--cr'
II"
-1C'-II"_lIT
H.ISS
H.t55
'l.IJ.
M
""Ul
H..U
. . N
601
'01
'1.121'
".1.2
H.I.)
61 .1"
.... 001.
'Il.. WI
' . . .&2.
t6.1fOJ
1.14.54.2
15.....
'OO
,-
"...sa
111"'-11"_
...........,. ....,
u .u..
JOO
"OO
- _.... .......
-
(H
1.01.
S.B'
....D
""h'
- -
"U9.MI
-269.'"
-ua...,
....2. . . . .'
l'.U5
U.S
He 111
-265.111.
),
'0.."4
SO q .H2 0 )
1&..U
......-
6t. ...
-2W .,.
-2ll.4IO'
"'JL.21'
-2"" roll
-.t,U .. I.N
H~05S
.
31: _269.508 t
0.2 ked/mol
298 lS
Mim0 :c I.i .652 1 0.010 ked/IDOl
Hq 0 5 S
The heat of fO'rlUtion of the monohydrate of sulfuric acid is derived from. the heat: of solution datil of Giauque et al.
a..,.llp
' ....' i l
-.t.u.U40
-IU:.1J5
-161 .111
1-1.1'&
We cAlculate dHf~98 using b.Hr 29a

data for H SO 4 tV and H20 (!.)
2
4Hf
S298.U ; SO. SSS i O. OS gibbs/mol

Tm ;: 281.63 ! 0.05 I(
Heat of FOI"lD&tion
-U6._ .61._
.u ....
-1.".2.' GI.nz
.....,
-111'._ .,!u.t,.
.....
-1"'.41ft H._"
-III......
GFW :c 116,0886
(LIQUID)
::
q>.
-6.6"5 ked/mol tor the solution process "2S0 .. (1) + "2(1) ::: "25 .. -820.) and auxiliary
Heat Capacity and tntr'1)2Y

The heat capacity has bfl~n measured experiaen1:ally (~) in the range 15 - 300.1( And has been N-_Analyzed and sl..IIIdH.rized by
Giauque et 41. q). Above 300 J(, the heat capacity values are derived from a nomograph eon3trueted by lCharbanda (~) based on
experimental date. (273 - 573 10. These tuperature-dependel'l:t values are corrected to current Atomic weights. converted from
IPTS-48 to IPTS-U, and adjusted graphically in the region 290 - 39D K so as to provide smoothly varying heat capacity values.
In the region above 3901<. a linear dependence is assumed (as suggested from a bast squares fit of the ROlIIIOgraph data). this
linear dependence 15 used to obtain heat capacity data by extrapolation to 1000 K.
The entropy of 298.15 K is calculated by the appropriate integration of the crystal and liquid heat: capacity values.
addition of the entropy of ultinK, and Sis ;: 0.190 call1mol 10.
He1 tins Data

The melting point and heat of Mlting have been measured ca!oruetr1c:ally by Rubin and Giauque (If). The values used by
Giauque et a1. (!) in their :rt .. ev.alua"tion and correlation of aqueous sulfuric: acid properties we're slightly different from
those reported by !uhin and G1a.uque (~). the changes were 0.01 K in the lIIelting point and 6 cal/mol in the heat of melting.
In addit:ion, the value for Tm. hi corrected f!"Om 1P'l"5-"'8 to IPTS-68.
~
1.
W. r. Ghuque. t. W. tk>rnu.ng. J. E. Kunzler, and T. R. Rubin. J. Am. Chem. Soc
2.
JAHAF ThermochemiCAl Tables: H2SO/iO,), 9-30-77.
3.
ICSU-CODATA Task Group. J. Chem Thermodynaaic:s !, 331 (1972,.
II.
T. R. Rubin end W. r. Giauque, J. Am. Chela. Soc:. ~, aoo (1952).
S.
0 P. Khal""banda, Ind. ell.mist !b !!on (1955).
.!It
62 Uno).
n
:z:
.)10
!!I)10
r
Sept.
)0.
1977
" q C5 S
SULroRIC ACID. DIHYDRATE (H250'l' '2 H:zO)
SULFURIC
AC I
(lIQUID)
GFW-134.1038
..
...
.D,
,..
"".
T. lit
lO'
1000
D,
DIHYDRATE
----.....,-~
Cp.
s- -(G"-It'_1IF
(H 2 SO q " 2H20)
H"-w..
4Hr
"SOSS
.lct'
IAeKp
..... 056
6 .. 05.
1..0aO
-Ml.08
...z.... .",
210.191'
.... +<\J
".SOU
lOl.on
. ' .. 051
a.. 116
-)41,.0"
ZOI.. 6,.
, . . . .1')
lU.022
130.160
'9.61'5
86 .. 010
'2.4)1
85.167
.1 ......
t!!5a361
9J .. lS9
lOa.Me
1U
109" J,ZO
Ul.. JDJ
J.:!o"Ztl
16.1.. 211
68.601
1l .. 61.
,......
A,OJ .. ".)
.... 1
14.. 19'
-Jil' .. JU
-1311.",
-ZM.W2
-2".452
-.UO.I.
2Z."08
-.1)4>.5.26
-In.'li
-211'.295
1]...)95
0\1.'60
51 .. "FCJ
"3.. 024
-)JO .. Jl9
-.139.351
-,)33 .. ,21
-..JZ1.J7,,",
8 2SB 1S :: S6.056 .t; 0.10 gibbs/rool

Tm = 233.70 t O.OS K
&Hf 9'S.I5 :; -3111.065 .t 0.2 ked/mol

6,Hmo :r:; 4.360 .1 0.04 keal/mol
H6 0 6 S
The: heat of fornaation of the dihydrate of l$ulfuric acid is derived from the heat of solution dAta of Giauqu", et d . <!).
6.l .. UT
.s.,919
eN ::: 1311.1038
Heat of Fonnation
w",.')
7D.4"
71,,1"
(LIQUID)
-2N ,1.
-U!Ii .. "1
- ' .... n l
1~ .. ' ' '
"'.LH
If. UK
We calculate ~Hf~98 for the dihydrate using AHri9S = -9.91)1 kcal/J1Cl for the solution proCE8'S H S0 (t) 2 H:2 0 (.t)
2 1a
H2 80",'2 "2 0U } and Auxiliary data for H S0 4 (~) and "20 ',2).
2
Heat Capacity and
En~
The heat capacity has been measured experaentally (~) in the range 15 - 300 K and has been summarized by Giauque e't d .
OJ. Above 300 K, the heat capacity valulI!!s are derived froll. a nOl'ROgraph cOn!ltructed by Kharbanda (S) b.ased on experimental da1a
(273 - 573 10. Th~se temperature-dependent values ~ corrected to current atomic "'eights. convert;d from IPTS-IHi to IPTS-58.
and adjusted e.raphically in the region 290 - 310 K so as to provide smoothly varying heat capacity valUe!!. In the f'4!gion above
310 1<, a linear doe.pendence is assumed (as suggested from a l.east squares fit of the nomograph data); this linear dependence is
used to obh.in heat capacity data by extro!l.polation to 1000 X.
The entropy <!t 298.15 J( is calculated by the appropria:te integration of the crystal 4nd liquid heat capacity values,
addition of the entropy of melting, and
= 0.363 c.al!(mol J().
515
Hel"ting Data
The melting point 4nd heat of lM:1ting have been rneasUl"<ed calorimetrically by Rubin and Giauque (~). The melting point
4dopted in this table differs from that reported by Rubin and Giauque (~.> by 0.02 J(. This is due to the re-analysis of the
data by Giauque et ai. (1) aand .... convers:!'on of the resulting Tm. value from IPTS-48 to IPTS-68.
~
"'1'1
:tm
::D
Referoe.nces
2:.
W. F. Giauque. E. W. Horning, J. E. Kunzler, and T. R . .Rubin. J. Am. Chsm. Soc.

JANAf Thermochemical Tables: "2S0" <1). 9-30-77.
3.
ICSU-CODATA Task. Group, J. Chetn. Thermodynamics ~. 331 {lS72}.
~.
T. R. Rubin and W. F. Gie.uque. J. Am. Chern. Soc. ~. 800 (19&2).
5.
Om. P. KharbandA. Ind. Chemist
1.
,..e...
g.
!!..
iI:
52 (1950).
~
m
538 (1955).
iI:
~r~
D:I
r;;
!P
....
:I
N
en
!l"-
c:
'V
'V
r-
m
iI:
m
n
::II'
III
li1
!i
::a
:'"
Sltpt. 30, 1911'
...:'i
H6 0 6 S
!>
...
j.J
:I
..,
co
=
Ii
!'-
f
n
J
~
J
~....
....
z
p
~
SULflJRIC AcrD. TRIHYDRATE (H 2 SO".:3 "20)
SULFURIC
(L I QUI D)
A C I D,
TRIHYDRATE
GFW-152.1190
.D.
Cp'
S"
.. ------(G'-W..IIT
Ir-Ir...
...
-MIl"
H8 0 7 S
AGI"
LocKp
12.550
8Z .. '5G
1 .. 000
- ..1.1..1"
"~5.""
253 .. 01.1
n.us
8.J.022
1,05.871
125.16,
82.552
IS .. WO
9l.6o\t
0.1U
'.103
16.160
-41U.152
-..e9.550
........,1.116
-3,".7M
251.15)
-:JU !O
-301.5))
Utt.7M
lIItt2 .. UilI
9 .... 71
106.01)
U3 .. 312
lZO.6.n
127.152
2.6.107
36.142
-oWt ...u9
-.00.434
-.0.... 1.52
"",,U to
-.)91.915
-Ul.2'1
-201.2"
96.'01
10J..1"9.
lOOe
110 .. 689
111'.57'
12 "'10
157.645
111."'
185 .. 390
'9...,135
",&..zIO
....6.
Jo.JU
-411.18S.t 0.2 )ccal/mol
AHmc '" 5.736 .t O.OS ked/mol
Heat of FOI"IMtion
The heat of fomation of the trihydra-ce of sulfuric acid is derived from the heat of solution data of Giauque et d.
76.210
.J .. U,l
90.017
AHfi98.15:;
S29B.15 ,. 82.550 :!: 0.10 gibbs/mol

i 0.05 K
Ttn ,. 236.78
-------~
T. K
Hg 07 S
(H 2 S04 H 2 O)
GFW ,. 152.1190
(LIQUID)
-,1I0.612
-3!ItO.:iJl
-241.17.
U 4l7
102.226
Il.Zl
66 .. (117
'3.713
4J."3
<!).
We calculate .dHf~98 for the trihydrate using Mlr 298 : : -11.693 ):cal/mol for the solution process H2S0~(.t) :3 H20{t) =
H2 SO ll '3 H2 0(l) and auxiliary data for "2S0ij <,V and H2 0 (~.>

The heat capacity has been measured experimentally (!!..~) in the range 15-300 I( and has been swmnarized by Giauque et aL
0). AbovC! 300 J(. the heat capacity values are derivl!!d from a nomograph constructed by Kharbanda (6) based on experimental
d:;ta (273-573 10. These temperature-dependent vtlluea are corrected to current atomic waights and c~nvi!!rted from IPTS-~B to
IPTS-Sa. Of the five hydrates of sulfuric acid (mono-, di-, tri-. tetra-, and hemihexa-) only in the case of the trihydrate is
there a serious discrepancy in the heat capacity W.llues Cst ambient t91perature) between Giauque et al. (~.> and Kharbandol:l <1:.).
Asewn.i.ng that the data of Giauque et 81. (J) ~ correct iMd that the line8r dependence suggested by the n01llOgraph of Kharbanda
(~) i& correct. we have shifted the data derived from the nomograph by 0.76 gibbs/mol to obtain a smooth junction of the low
temperature and high temperatl.U"e heat capacity data. The data are elrtf'4polated linearly to lono K.
The entropy at 29B.15 K is calculated by the appropri.ate integration of the cryGtfil and liquid heat capacity values,
addition of the entropy of m.elting, MId Sis = 0.398 cal/{mol 10.
Melting DAta
The melting point and heat of melting have been measured calorimetrically by Hornung and GLauque ,). The melting point
adopted in this t,ahle differs from that reported. by Hornung and Giauque (2,) by 0.02 K. This is due to the re-analysis of the
data by Gi<luque et a1. (!) and a conversion of the resulting TJIII value from lPTS-IIS to IPTS-S8,
References
1.
W. F. GiauquII!I. E. W. Hornung, J. E. Kunzler, and T. R. Rubin. J. Am. Chem. Soc.
2,
H2S0~(1). 9-30-77.
ICSU-CODATA Task Group, J. Che1lll. 'TheX"lllOdyn&mics ~. 331 (1972).
J. E. Kunzler and W. r. Giauque, J. Am. Chu. Soc ~, 797 (1952).
E. W. Hornung and. W. F. Giauque. J. Am. Cho. Soc '!2, 2983 (1955).
01'1. P. Kharbanda. Ind. Chemist !1, 538 (1955).
3.
It.
S.
S.
Sept 3D,
g.
62 (1960).
un
(')
::x:
~
I'TI
,.~
j
SULFURIC
AC I D,
( l l . U I D)
GFW-170.1342
T. II
...
TTRAHYDRATE
------~------(G"-II". .)iT
S"
Co
"-11'"_
'00
1000
~.),..
".019
tl. .. 4U
,a.Oll
99 .. 651
121.001
' " .. SOl
ut.J. ......
1.O'.M>.l
11.5 ....22
121.202.
uo., ...
U.2 ..
J..,
16.... 5S
1 .... Z90
llZ .. ela
lA .....
2..JO.. J6J
n .. o.,.
.. 000
" .. 011
D.. l11
10Z. n2
1"_'30
I !a. 112
126 .. 6"
U'-145
1"-1 .. 40)
151 .. 42)
(H2S04'~H20)
--- -
....... 0 ....
....H.....
402.'"
-"'02.517
-31"124
....... n.gs
"''II -''''.1'92
-,,1.'.
...
'I.""
" .. Tlt
"1.Tn
....... M.)
..... nd1'9
-.......
61.'51
-"12 .. 21'
......... 510
-2.Jl.Ul
7&... ..,
-..72.49.
-Uf.l"
-211 .. 11)
-256 .. ' "
GF'W =: 170.131t2
(LIQUID)
SULFURIC ACID. TE'TIWfYDRATE (H2S04ie~~O)
.68f
=: -IUIO.US :t 0.2 koOa1l1lO1

298 15
lIB.m.D :; 7.32_ :t 0.06 ked/IDOl
ShS.15 :: 99.079 t 0.10 gibbe/.,l

TIl :: 2"".90 t O.OS K
"lOOSS
"10 0 8 S
H .at of FOrJHt:ion
The heat of fol"lMtion of the tetrahydrate of sulfuric acid ia derived trom the heat of 801ution data of Giauque et d.
.... lItp
Z95eJ'.
Z".... u.z
201.1.4
UJ .. U.
11'.U7
9 ... 6n
16..12
6.2: ..
'96
50.".
q).
We calculate It.Hf~98 for the tetrahydrate using .AUri90 :r -12.880 kcel/aol for the solution proc:e81!1 8 2 SO_(1)+ II 8 2 0(t)
H S0 "1t H 0(1) .and auxiliary data for H2 SO/f <g) and H20 <!) .
2 4
2

The hut capacity has been measured experimentally (~) in 'the range 150-300 K and has been sUJIIID,llrized by Giauque et al.
q}. Above 300 K. the heat capacity values are derived from a nomograph constructed by Xharbanda () based on experimental
data (273-513 K). Thne temperature-d.ependent values are corrected to current atomic: weights, converted from IPTS-lf8 to
IPTS-58. and adjusted graphically in the relicn 300-330 K 80 as to provide smoothly varying heat capacity values. In the
region above 330 1<, a linear dependence is U81JJ11ed. (as suggested from a least squares fit of the nomograph data); thh linear
dtlpendence is used to obtain heat capacity data by extrapolation to 1000 K.
The entropy of 298.15 K is calculated by the appropriate integration of the crystal and liquid heat capacity values.
addition of the entropy of melting. and S!s ::: 0.687 cal/(mol K).
Co.
)10
)10
."
0001
:::t
IT!
Mel tins Data

The melting point and heat of melting ha.ve been measured calorimetrically by Hornung and Giauque (!:!). 'nle value. adopted
in this table for 'I'll! and lI.HD.0 differ from those reported by Hornung and Giauque (~) by 0.02 j( and '2 cd/mol, respectively.
This is due to the re-analysis of this data by Giauque et a1. (!) and a conversion of the :resulting Tm value frolll IPTS-IfS to
IPTS-sa
:II
iii:
g
:::t
IT!
References
1.
W. F. Giauque. E. W. Hornung, J. E. Kunzler, and T. R. Rubin. J. Am. ChIl!tlD.. Soc.
2.
JAMAr Thel."VllOchemical Tables: H2S0 14 (Ll,9-30-71.
3.
lCSU-CODATA Task Group, J. Chem. Thermodynamics !, 331 (1972).
14.
E. W. Hornung and W. F. Giauque, J. Am. Chem. Soc::.
S.
0111. P. JCharbanda, Ind. Chemist
!!.t
12.
2983 (1955).
538 (l955).
ll.
62 (1960).
iii:
n
)10
r-
;:m
!;;
!P
....
IN
en
c:
."
."
"l1li
r-
::r
IT!
::r
z0001
iii:
..iii
rn
21
,
II
fi'
<
...
:&
Z
S.'Pt. 30, 1977
J.a
...
at....
IN
:D
l!.
J
~
......
::-
SULFUlUC ACID, HEMIl::l:F.XAHYDRATE (H S0 4 6.SH 0)

2
2
SULFURIC
ACID,
(LIQUID)
GFW-215.1722
HEMIHEXAHYDRATE
..
------~~
T. II;
.0.
...
zoo
JO.
'0.
'''0
0
Cp.
S"
H1S 01 0 .SS
-------
-;G"-II"_I(1'
..
II"-H"...
4BI"
5298.15 ,. 1~O.109s
Tm = 220.30
140.491
Jw.49.1
..,000
U6 .. J19
,139 .. 40.
:1.4&-2 .. 419
14i.),U
110.991
2U .. 4Z'
140 .. 501
1,41,.111
156 .. 157
O..l:Sl
l .... OU
210134
145.. 402.
148 .. 439
1501 .. 450
lJ1to6!n
261...JOI
281.319
Z99"J31
.tU. 161 1
16'.. 710
119.559
191 .. 051.
.l02 .. 0"
21l .. 655
l~ ...... O
151 .. 410
0.15 gibbs/mol
lr.Rfiga.iS ::: -653.255
0.05 K
AHm =
e.lS~
:t 0.06 kcal/lllOl
Heat of fOl"'lMtion
Lee IItp
The heat of formation of the hemihexahydrste of sulfuric acid is derived from the heat: of solution data of Giauque et a.l.
We calculate &Hf~ge for the hemihexe.hydrate using 6Hrhs ::: -H.659 kcal/mol for the solution proce$6 "2S0l,j,(.t) + 6.5H 2 0(0
-619,.150
.... U.160
-619.S46
4U.J'))
-......250
-60'9.152
~" .. 9U
JU.UD
Z6Z .. ZU
-6311.1$1
US.....
leZ.. DO
151_"5
U& .. S46
Above 300 I(~ the heat capacity values are derived from a nomograph constructed by Kharbanda <.~..> based on experimental d&"ta
-6".s.M'
57 .. 220
-634.657
-591 .. '"''
-H4 ... CllIIO
Ja.2l4
. . U.14)
-571~,n
.t.UO
-6)1 .. 146
lo.J.. U)6
-633.055
-510.54'
-5063.305
45+.20
1~.10'
::: "2S0I.j6.5H20(!) .and auxiliary data for H2 SOlj (,?) and H 0 (.!).
2
The heet capacity has been measured experimentally (!::.) in the range 159300 K and has been sWDlI\4rized by Giauque et al. <!).
(273-S73 }().
These temperature-dependent values are corrected to current atomic weights. converted from IPTS-48 to IPTS-S$.
and adjusted graphically in the region 300-320 K so as to provide SRtoothly varying heat capacity values.
...
!
IN
0,2 kc:a.l/JI'IOI
.... ".2."
........
.t
H 15 0 10.5 S
-------AGI"
(~).
U6.J09
,t
GFW ::: 215.1722
(LIQUID)
350
1(,
In the region above
a lineal' dependence is .assumed (as suggested frOM a least squa:res fit of the nOMograph data); thiS linear dependence is
used to obtain heat capacity data by extrapolation to 1000 )(.

The entropy at 29fl.15 K is calculated by the appropriate integration of the crystal and liquid heat capacity values,
addition of the entropy of melting, and
Sis:::
0.721 cal/(mol K).
Melting Data
The melting point and heat of melting have been measured calorimetrically by Hornung et a1.
evaluated by Giauque et aL
(V.
These data were re-
We have adopted the revised values 4lnd have also corrected 'I'm to the I?TS-6S.
(')
::I:
References
1.
w.
2.
JAMAr Thel'Jll()chemical Tables:
r. Giauque, E. W. Hornuns. J. E. Kunzler. and T. R. Rubin, J. Am. Chern. Soc.
3.
H2 S0 4 (!), 9-30-77.
ICSU-CODATA Task Group, J. CheDi. Thermodynamics ~. 331 (1912).
4.
E. W. Hornung, T. E. Brackett. and W. r. Giauque, J. Am. Chelf!. Soc.
S.
Om. P. Kharbanda, Ind. Chemist
g.
!!~
61 (1960).
rn
rn
1!.
....
57101 (USS).
)It
S3S (955).
H15 0 10.5 S
Sept. )0, 1977
(REfERENCE STATE - IDEAL GAS)
HELIUM, MONATOHIC (He)
o to
HELIUM
AONATOM I C
(REFERENCE
STATE
( HE)
-0.000
1.) .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
0.000
0.009
0 .. 506
l~ 003
0 .. 000
0 .. 000
0.000
0 .. 000
O.. OuO
oJ .. 000
0.000
0 .. 000
0 .. 000
JZ~6'SO
1.500
1 .. '996
2 .. 4193
2.9\10
3.487
0.000
0.000
0.000
11.000
0.000
J .. OOO
0.000
0,,000
0 .. 000
0 .. 000
32~989
j~
984
O~OOO
[JOO
4.';68
4.968
4.961:1
2600
2900
NOO
3JCO
1100
3200
3300
HOO
3500
~...
4a~Ml
2200
uc..o
l;~9b8
210'0
2100
2400
2500
II
i
36~b10
4.9bci
oftoa'lbd
4.968
4.9bb
(;.901)cI
Hul,)
::lIII
4~
10(\0
!;I~a
iii
35 .. ;)28
35.61"
36.111
9bS
4.9bd
4 a 'lb8
2rJLO
18
4a96b
... (01)6
4a901)d
4.9bS
4.96S
4.961i
4.':tl6t1
1100
1200
1300
14CO
15\)0
17\)0
n
::r
30.120
30.688
llSal""
,eo
"!I::r
30.156
31 .. 585
32.11093
30.12~
oIt.':l6il
4.968
4a':tlbd
.tO
900
l600
3100
3800
)900
0\000
4100
4100
uoo
4400
0\500
4bCO
4 .. 'libt$
4~ 'ibB
56100
HOO
5900
0."
~~lt80
0.000
Heo09
3d.1St
:B~899
5&41"
5&971
0 .. 000
0 .. 000
0 .. 000
O.. OO'll
0 .. 000
0 .. 000
JJ~472
3"'.430
lit.b7b
H.'iI'l2
35.137
35.J53
6.468
0 .. 000
0 .. 000
O~OOO
O~ 000
0_0\)0
0 .. 000
0.000
3d .. l73
39.057
)<,1.326
3'l1.SSI
39 .5123
41) .. O~4
,,".215
40.486
.. 0.689
"l.'Hh
il .. OOO
J .. 1300
J .. OOO
3b~135
106U2
lb.3U
10~q}9
O~OOO
O~QOO
31.121
37~268
31.410
4.Cil68
tt2.068
n~5"'i1
" .. ~66
42. .. .:17
3766k
]1.8!e.
42.361
'-2~ Sal
42.6:51
31.9'-4
:J~OOO
O~OOO
1) .. 000
0.000
18 .. 3~1
O~OOO
4,l.14'
",).266
la.HO
38.6S1
18 .. 888
n.lSle
o~ooo
1t3 .. 381
4 .... 68
It. 96ft
4 .. 968
4.96d
4.968
O~OOO
38.426
968
........ "9'.
o~tJ!lO
O~OOO
tt3.024
41~a98
"~9"
U .. 920
U.lt16
14.913
15 .. "10
lS.901
U~OOO
0 .. 000
0 .. 000
38& 310
38 .. 069
36.191
4 .. 9611
4 .. 9"
11.436
11.932
12.4,29
Il .. 926
13.423
0 .. 000
0 .. 000
0 .. 000
0 .. 000
ttl. 169
4 .. 968
.... 968
..... 968
4 .. 96$
"* .. 968
tI .. 'il52
16.40"
16.900
17.397
17.894t
" .. 908
4 .. 966
4~968
0,,000
O.JOG
':I&",lq,tJ
16.813
"l.nS
l .. 'UlIl
7.958
1t .. 4S'5
'1.':145
H,~969
4 .. ~6&
6 .. 964
JS.SbO
J5 .. 1S~
15.951
3b~b~2
4~
bGl"
... 911
3b~4,8t.
4 .. <;1e,8
O~OQO
n.309
H .. Ol1
4.'1168
0 .. 000
33.1'012
4[ .. 426
41.595
4.~6a
-OGltS8
0.000
MIl'
31 .. 1,)43
ttl.252
1t~968
-0~9M
H~"40
H~171
lIHf 29s .15 " 0 ked/mol
1:
0,003 gibbs/mol
kcal/mol
HE
o~ooo
o~ooo
o~ooo
0.000
0 .. 1300
o~ooo
D.""
O~OOO
0 .. 000
0 .. 000
0 .. 000
State
!,i' clJI-
&i
1S0
,.
Co.
D .. O~O
0 .. 000
0 .. 000
0 .. 000
0,,000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O.. UOO
0 .. 000
0.000
0.000
0.000
0 .. 000
0.000
0 .. 000
0.000
0 .. 0,)0
0.000
0.000
0.000
O .. OJO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
~
.. ooo
,.:z:
Heat of fonnation
Zero by definition.
Information on the electronic energy levels and quantum weights is taken from Hartin (.!).
observed through n = 4 but above that many predicted levels are missing.
All predicted levels have been
Our calculations indic.ate that any reasonable method
of filling in these missing levels and cutting off the sUAUI\ation in the partition function
0 .. 000
0 .. 000
13.000
0.000
0.000
OmOOO
0.000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
Electr.:>nic Levels and Quantum 'Weights
LooKp
has no effect on the thermoThis is undoubtedly a. result of the high energy of these levels:; the first excited level is
dynamic properties to 6000 1<.

ov~r 159.000 cm- l above 'the ground state.
Therefore. we list the ground s'ta'te only.
(!).
!ill:
The t4hles a.gree within
the estimated uncertainty with those by Hultgren et al. (!!) and HC!Bride et al. (..L The estimated uncertainty is due to
uncertainties in the gram formula weight and fundamental constants which are based on the 1971 scale <.~) and the 1973 values
respectively.
The thermodynamic functions reponed here are calculated assuming that helium gas obeys Boltunann statistics. In fac't
helium is a Sose-Einstein gas (.!,. However, the differences in thermal properties 'between the two are very small except at
(1),
statistics should be used.
lID
Phase Data
The boiling point (T ) is 'taken from Hultgren et al. ,~). This value should prove reason<llbly accura:te. although it has
b
not been evaluated by the present authors, and is furnished for the convenience of the reader. Unlike other elements, helium
does not solidify at any 'temperature under standard conditions ( l atm, pressure). As a result of the low value of Tb the
reference state for helium is chosen to be the ideal gas at a.ll temperatures down to 0 K. This may differ from th~ choice
of other authors. The tables of Hultgren et 41. (~), among ot.hers, use appropriate condensed stat.es of heliWII. as reference
stat.es and will differ from the present work at low temperature.
References
1. W. C. }1.a.rtin, J. Phys. Chem. Ref. Da'ta
1.
"V
"V
'257 (913).
o~ooo
0 .. 000
21.866
0 .. 000
0 .. 000
22~
0 .. 000
0 .. 000
Q.g()O
0.000
39 .. 3601
16'
22,,362
0 .. 000
39.461
l3 .. 1'59
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
o~ooo
IS.
7.
IUPAC. Pure Appl. Chem. l!h 639 (972).

E. R. Cohen and B. H. Taylor, J. Phys. Cham. Ref. Data
0.000
0 .. 000
S.
9.
N. Davidson, "Stf.tiatical Mechanica," McGraw-Hill. New York, 196:l. p. 95.

N. V. Tae.derberg. V. N. Popov, M. A. Morozova., "ThermodynAmic and Thel"'ll1Ophysical Properties of HeliWII." Isra.el Progra.m
",).118
4)48ZS
4]4'930
"'4 .. 032
44J.lJ]
39.072
3\1 .. 172
39 .. 210
"" .. 231
l1.!l53
J9 .. 61,"
4"\ .. 515
)9 .. IZl
39~nolft
",," ...0.
39.901
"4 ... 9'

4" .. 71"\
40 .. 015
n.992
21 .. 311'2
13,,8SS
l~ .. 3S2
2 ..... 8'"
2S .. 146
ZS .. M3
26 ..
3.1'
ZIt
.. ' "
21.!o]3
"0 .. 157
40,,231
27 .. 1)0
40 .. 311
28.)21
O.. !JOO
0 .. 000
0 .. 000
1) .. 01,)0
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
a.. DOl)
13 .. 000
0 .. 000
0 .. 000
o~ooo
0 .. 000
0 .. 000
....
:I
N
c:
o~ooo
Q.OOO
0.000
0 .. 000
0 .. 000
0.000
rm
!P
en
0.000
0 .. 000
la.970
0 .. 000
::z::
m
!ill:
;!
At temperatures below approximately 50 K the differences may become significant and Bose-Einstein
o~ooo
0 .. 000
o(')
~r-
extremely low temperature (!.!). At 298.15 K the difference in Cpo c'UIIounts to only 0,001 gibbs/mol and will be less at
higher temperatures. Since Cpo is the most sensitive of the thermodynamiC! proper1:ies the differences are well within the
stated uncertainty.
ooot
::z::
:xl
Extension to higher temperatures may
require consideration of excited Gtates and ut.ilization of proper fill and cutoff procedures (~).
The thermodynaJRic functions at 298.15 K are in agreement with r-ecent CODATA recommendations
."
(~)
lv.eel
38.160
38.h6
4\..955
45 .. 031
AHfO "
S298.15 '" 30.1'25
20.]7.
20 .. 87,50
'-3 .. 498
"It . no
Ground Sta.te Configuration ISO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
.,).b09
441.328
44 ..... 22
6000]( Ideal Gas
Tb" Li.2lS K
,),,000
0 .. 000
",o.da4
1t~C,60
S800
31.513
31.912
32.l'1
4.968
4.9bd
4 .. '968
4 .. 968
4 .. t;68
5100
5200
ll~lOO
34.305
,(h961S
-\dOG
4900
SlOO
5.00
S500
)).S9tj
... 968
4.968
~100
sooo
Ir-H"'_
}1).ll5
ZOO
000
-(G"-H"'...)rr
-lG4S1
Zl.i.698
GFW~.
00260
GAS)
IDE A L
INfINITE
l4~ 51t2
30.519
30.125
O~IiIlO
4~96d
100
40J
500
'C
S"
Oaoao
2%
Cpo
0
'00
~.00260
HE
___..-moI--_
T."K
GFW "
2.
J. R. Downey, Jr Dow Chemical Co., Thermal Research, to be published, 1977.
3.
I.j.
ICSU-CODATA Taak Group. J. Chell!. 'TherlDOdynam.icG. !. 331 (1972).

R. Hultgren, P. D. Desai, D. T. Hawkins, H. G1eiser, K. 1<. Kelley, and D. D. Wagman. "Selecte:d Values of the Thermo-
S.
dynAmic Properties of the Elettents." American Society foT' Metals, Metals Park.~ Ohio, 1913.
8. J. McBride. S. Heimel, J. G. Ehlers, and S. Gordon. NASA SP-300l. 1973.
1.
rm
!ill:
m
:z:
ooot
663 (1973).
for Scientific: Translation., Jerusalem. 1971, av.eaiL NTIS.
.....,.
0 .. 000
0 .. 000
0",000
0 .. 000
Ilardi 31, 1'71
HE
!i
.!"
...
Iw
I
IN
!'-
;J
'<
!It
n
at
i!I
:D
at
:""
HELIUM
UNIPOSITIVE
<IDEAL
GAS)
100
H.+
(HE+)
Gl"'ov.nd Stat:e Configuration '2 S112
&H'F'O ::.
She.IS :; 31.502
AHfi98.IS ::.
;t
0.003 gibbs/mol
~---p~""---
T."K
Cpo
SO
-(COO-Ho_lIT
toO
...
:'"
".
4~
'co
4~
...
~---keoll""---
W'-Ho_
MIl"
-1.4i!11
56b~999
dGI"
!.Go Kp
lOO
f.i' CII-
HE +
.t 0.003 kc:alhll.ol
IIi
Heat of formation
The ionization limit of ne.utral helium (198310.76:10.01 em-I) reported by Hoare 0) is adopted ali Mlfa for He+(g). The
ioni:z.ation limit is converted from cm- 1 to kcallmol using "the (actor, 1 cm- 1 :: 2.8591;4 x 10- 3 XC4l/lllQl, which i15 derived from
31~502
H~502
0 .. 000
568~4e.O
~66~582
-415 .. 310
961S
<ta968
4.96d
:U~533
32 .. 962
34.071
H .. 'SOZ
31 .. 697
32.06'5
O .. OQ~
o. SOb
leGO]
'>66 .. ,\-89
568e"l86
569 .. 483
566 .. 510
565 .. 856
565 .. 016
-H2 .. 741
-309 .. 165
-24-6 .. 965
the latest CODATA fundament41 cons'tailt:s (~).
.00
500
J-3
600
'00
4 .. 968
,. .968
3CO
569 .. 980
510 .. 471
510 .. 973
!Hl .. 'HQ
31.~H~
34.04:1
1 .. 500
1.996
Z .. 493
2.990
3.481
564 .. 076
56:h053
561 .. 958
560 .. 801
55'9 ... 589
-205e462
-115 .. 191
-153 .. 5013
-1]6 .. 17'9
-122 .. 296
Heat Capaci ty and Entropy

The information on electronic t!nergy levels and quantum weights by Hoore (4) i8 cOlll.ple'te to n :: 15.
900
ioJOO
4.968
4.968
4 .. 968
32.'Hl
32.890
)3.289
CO
3".976
3').]1.2
36.40'5
3 ... 9'91
3.984
... 'tSO
512,,464
512 .. 961
-11Q .. 928
-101 .. "6
-93 .. 416
-86 .. 521
e80.551
II
N
0.001 kcal/lBOl
2S1l2
'>68
sse.liso
Electronic Levels and Quantum Weilhte

State
II1II
<
566.99.9
GFW-4.00205
1:1
GFW := If.0020S
(IDEAL GAS)
.HELIUM UN!roSlTIVE ION (He +)
::r
33~661J
The uncertainity in the ionization limit corresponds to an uncertainty of
The value of llHf'29f1 is derived from lIHfO using auxiliary JANAF data
(~).
Our calculations
indicate that any reasonable me'thod of including these levels and cutting off the summa,tion in the partition function (~) has
no effect on the thet'ltiodynamic fWlc'tions to 5000 K.
This is a result of high energy of these levels; the fin:t excited level
is over 329,000 Cl1l- 1 above 'the ground state. Since inclusion of t.hese upper levels has no effect. on the thermodynamic
HOO
1200
4.Glbd
4.966
4.'ilbB
31.988
31).420
38.811
34.6.86
34.989
4.917
4.9b8
3'iI.186
3'5.276
. .,1.,
5n~"'51
1400
l500
573 .. 954
4.968
39.528
35.5~ij
S.9n
514~451
558 .. 321
551.021
555.672
55 .... 285
~S2. 863
1600
4.96U
4.'J6d
35.801
36.053
36.289
36.514
36. no
551.401
549 .. 92'
548 .. 406
~6 .. 86Z
545 .. 293
excited states and utilization of proper fill and cut off procedures (5).
The thermodynamic fl.lnct"ions reported here agr-ee with those by GI'e~n et aI,
7.461
7.958
b.455
5H .. 941
515.445
515.941
51b .. HS
51b .. 9]5
-lS .. .H8
-70 .. 696
1t.960
4.96S
4.9bd
3<;.81t9
40.(50
40.434
4!).703
40.958
6.468
1700
ltl.OO
-66 .. 565
of the unceI"tainty.
(")
1t.96f!
4s<;;68
4.96t!
4 .. t,l68
4.960
4l.200
Itl.431
41s652
lils863
42.066
36.93'1'
37.130
31.328
37.512
37.691
d.9'52.
9.,,48
9.945
lO.4t,;2
1Q~ 939
511 .. 431
5170929
518 .. 425
578.9Z2
SN 04l9
543 .. 698
-50s 5083
-534850
-51 .. ]53
-49 .. 062
-46 .. 952
REferences
1.
C, E. Moore, NSROS-NBS-34, 1970.
~
m
Doa
lCJOO
2.)00
ZICO
22:00
2300
2400
2%0
2600
HOD
2600
4.96t1
4 .. 968
HOQ
4 .. 968
4 .. 'i61:l
3100
Ift.9bd
3100
3200
33100
4.968
4.968
HOD
4.0;68
4.'iIt;>0
3500
3600
3100
)800
4.'J6d
4~':Il6S
4 ",96S
4ag68
H.366
~71~9b7
to.OOOD3 kcal/mol in AHfO.
!loHe
36.G2<f
3d.190
38.31t6
38.4'91:1
U.91Z
12.429
12. q26
13.423
5190915
seO.ltD
580 .. 909
5,310 .. 06
581.903
535 .. 391
'533 .. 670
531.'930
530 .. 112
5280391
-45 .. 003
-4] .. 197
-~l .. 518
-]9 .. 95 ..
-J8 .. 4'93
43.135
4J.293
43.44"
4l.594
41.738
38.645
38 .. 181
38.926
3"'.061
39.193
13.920
llt.It!6
14 .. <'113
15.410
15.>}O7
562.399
5820697
5830393
563.890
5840387
5Z6 .. 604
524.791
522.974
521. 13~
-37 .. 125
-35 .. 842
-3"" .. 635
-3) .. 498
519&282
~32~425
4l.sla
1t4~ 014
44.t46
44.215
Itlt.401
3'1a321
39.'&46
J<;'.'568
39.6d7
39.803
IlhftO<\
los 900
17 .. 397
17 .. S9ft
18 .. 391
56401183
585 .. 381
585 .. 811
586 .. 314
5860810
511 .. 415
515 .. 534
-31 .. 411
4 /to524
39.911
.ltO.OlS
40 .. 131
40.21t3
IsO.H7
18 .. 888
19538"
19.881
20 .. 318
20.815
587.367
51:110865
588.361
588 .. &58
589.H4
501.879
505 .. 93~
503s 919
502 .. 011
500.030
-26 .. 326
-25 .. 615
-24.935
-24.284
40.1t4i
40.549
40.647
40.7"""
21 .. 312
21.668
22s365
22.862
21~ 30;9
5.09.851
590.348
590 .. 845
591 .. :H2
591.838
498 .. 040
496.0.39
494 .. 028
492.005
""89 .. 972
-23 .. 662
-Z3 .. 066
-22 .. 493
-21 .. 944
-.21 .. +16
23 .. 855
24~ ]'52
24s8't9
25.346
25 .. 843
5920336
592 .. 812
1t81 .. 931
485 .. 879
483.917
ItSl .. 74b
lt19.665
-19 .. 950
593.826
59(h322
26 .339
26 .. 836
Z1 .. 333
!j941 .. SZ0
411 .. 571
-la~o33
595.316
595 .. 813
596 .. :HO
S9fh806
415 .. .ft19
471.257
-469 .. 132
-18 .. 2)1
-17 .. 831
-11 .. 456
4100
4Z00
4.968
4.96t1
4.968
4.9&d
4a968
1t4~
4a9e.B
4 ... 6&
4.968
4.968
4.968
45.09'5
45.202
45.307
45.409
45~ 51 0
5300
HCD
5500
4.9bS
4.966
4.966
4.96d
1t.968
o!t5.bOS
45.705
105~ lQ9
45.8';12
45.983
41.lll
50600
~.96S
46. ell
46.161
46.247
46.332
46.415
4.1.369
41.452
41.534
41.615
41.b94
4bOo
4100
4doa
49UO
5000
SlOt)
~200
noo
58(h)
5900
6000
4.968
4.9&0
4.968
4.9btl
540.440
538 .. 178
537.09.')
37 .863
4~96g
4300
4400
4500
542~080
4lt.644
160
44.d15
44.986
40~8]a
40.930
4L~021
H~l'1B
41.284
593 .. 31Q
21 .. 830
2S~3Z1
513 .. 640
511 .. 733
509081 J
473 .. 312
(.)
and Hilsenrath et al. (2.) within the limits
-&2 .. 903
-59 .. 586
402.2bl
1t2 .. 446
42.629
1t2.804
42 .. '77'l
HOD
,-000
4.968
6~964
functions (to 6000 K) we list: only the ground state. The reported uncertainty in
is due to uncertainties in the gram
298
formula weight and fundamental constants. Extension of these calculations above 6000 K m.ay require considera.tion of the higher
Z, 663 (1973).
He(r), 3-31-77; e-(r), 3-31-77.
2.
E. R. Cohen and B. N. Taylor, J. Phys. Cham. Ref. Data
3.
It.
C. E. Hoore, U.S. Natl. Bur. Std. Circ. '>67, Vol. I. 1949.

J. R. Downey. Jr., Dow Chemical Co., Thermal Research, to be published, 1977.
5.
6.
7.
J:
m
-t
:B>
J. W. Green, D. E. Poland, and J. L. Hargrave, ARL-191, 1961.
J. Hilscnr8.th. C. G. Messina, and W. H. Evans, AFWL TDR-6t.-44 (AD6(6163), 1964.
-30 .. +51
-29 .. 54,1
-28 .. 616
-27 .. 8,5+
-21 .012
-20 .. 909
-20 .. 421
-19~491
-1g e ()60
-11 .. 088
KArch 31, 1977
HE +
(IDEAL GAS)
SILICON MONO IODIDE (Sil)
GFW '" IS14. 9905
Mira '"
74.9 :t 10 ked/mol
Mlf
,. 75.0 t 10 kc.d/mol
29S lS
Do '" 57. J :t 8 kca,lImol
SILICON
(IDEAL
MO"OIODIDE
GAS)
[S
(511)
ShS.lS'" 60.65 ~ 0.10 gibbs/mol
[S
SyIIllnetry Number '" 1
GfW-lSq.990S
Electronic Levels a.nd Molecular> Constants

~---lIIbbs1""----
T, "K
~...
....
z
2nl /2
650
2.45
0.123
(O.OOll
356.5
1.1
2.S0
0.U8
[O.ool)
275,3
5.'
(!.>
A 2z:+
21204.9
2.95
0.085
[0.001]
208.3
l.66
2 ,
32380.3
[2.45]
[0.123]
[0.00l]
471.0
0.9
42710
(2.45]
[0.123J
[o.ool]
."
3,5
1 .. 896
3 .. 853
4 .. 803
S .. 748
6 .. 689
61 .. 419
61' .. 341"
52 .. 5il4
-1.9.12<11
'1 .. 556
45 .. A.04
-1.5.6U!1
-LZ.992
-10.953
(.)
C 2n
50.02~
61 .. 2<\-2
67 .. 1.i!.l
66 .. 981
"2 .. 66""
-9.324
13 .. 087
13 .. 901
66 .. 150ft
66 .. 767
66 .. 815
6>6 .. 610
66 .. 49.
66 .. 30466.. 101
.0 .. 239
31 .. 828
35 .. 4:U
-7 .. 99"
-6 .. 819
-5 .. 957
68.'09
7 .. 626
8 .. 561
9 .. 493
10 .. 4-25
1l.355
10.681
-5 .. 159
-'It .. tHO
68 .. '901
69 .. 310
69 .. 816
7Cl .. l't3
12 .. 285
13.. 214,1.1\1- .. 1+4U .. 014
65 .. 891
53 .. 614
Z8 .. 3Z7
2b .. 091
2.4 .. 11\1.
-3 .. 869
-) .. 354>
-Z .. 91Z
70 .. 652
Ib~OO'
2:2 .. 866
21 .. 269
-2 .. 610
-2 .. )2 ..
H~04~
1b .. 914
19 .. 680
111.099
16 .. 527
1 .... 91,.
13 ....06
-2 .. 048
-1.19&
-1.S10
-1.363
- ' .. ,i.74:
11 ~ 856
.1.0 .. .31.3
8.719
leZ.,9
5 .. 123
-0.997
-0 .. 815
-0.'85
4 10 205
2.695
9 .. .296
16.519
9.295
17 .. H3
9 .. l96
9 .. 299
9 .. 303
11 .. 61,,"
18 .. 117
76.654
9.309
9 .. HS
79 .. 108
79 .. 541
n~~20
17~365
71 .. 782
72 .. 131
.1.8 .. 197
19.. 130
52 .. 955
52 .. 715
5Z .. 595
52 .. US
72~'68
20 .. 66"
5l .. 216
61.100
12 .. 793
81. .. -Ct5-Ct
73 .. 101
73 .. It U
21 .. 599
2.l .. 5lS
51..818
9 .. 3Z"
19 .. '55
9.]]]
80.352
80.134
9.343
51 .. US
53.315
5) .. 135
52 .. 051
U.M9
2600
2100
2800
2900
3000
9.355
9 .. 169
9 .384
9 .. 40,1
9 .. 420
73 .. 1"06
2.3.0\732",,'U2
eZ~-Ct43
H .. CJ9l
ZS .. l51
3100
3200
9.4041
9.464
9.490
82 .. 7'52
8]. .. 052
8) .. ]44
H.270
261~
3400
3500
9.519
9.551
lIleUS
U .. 904
3600
3100
3800
3900
9 .. 586
M~ln
9.625
8 ... 437
1' ..6-9.
14 .. 946
85.192
75 .. 549
75 .. 185
76.016
76... 2"'"-Z
76 .. 463
850 .. 43,,"
85.611
IS .. 904
86 .. 134
8f.;.359
16 .. 619
76 .. 890
77 .. 091
77 .. 300
17 .. 499
35.896
71 .. 694
77 .. 885
ItO.a83
1tl .. 901
lt2 .. 928
"3 .. 963
'5 .. \}07
-42 .. 065
-42 .. 017
~2.081
J.Z.570
-42.018
-42 .. 066
u .. no
10 .. 485
86.581
86 .. 800
8"1 .. 016
97 .. 230
17 .. 441
10 .. 5810
10.619
10.. 182
10 .. 889
1.0 .. 999
87 .. 64'\1
81 .. 856
88 .. 060
88 .. 263
8!h463
4h060
't1 .. 123
48.196
-42 .. 0'"
-42 ... 017
-Itt .. 9l1
-1tl .. '9l8
-41 .. 869
15 .. 986
....
4100
4Z00
4300
.... 00
4S00
9 .. 667
9 .. 113
9.163
' .. 1Il6
9.814
9.936
10.002
IO.On
"600
UOQ
4800
491)0
5000
5100
5200
SlOO
5400
5500
5600
5700
5800
5900
6000
10.1'\6
lD.ll5
10.308
10.394
11 .. 1.13
U .. Z.lO
11. .. '50
1l .. 473
11 .. 599
n.19S
82.124
88 .. &63
88 .. 860
89 .. 051
89 .. 252
89 .. 446
74 .. 539
n .. S02
75 .. 057
75 .. 306
78~071
78 .. 258
78 .. 439
78. biB
18 .. 79478 .. 966
79 .. 137
""' .. 304
79 .. 410
79 8 633
79 .. 1,.
79 .. 9Sl
80 .. 109
SI. .. 700
51. .. 523
!H.3It7
-12.710
21I
312
DO ::
55.9 and 61.8 Kcal/mol obtained in a similar manner fr-om the A' lI r - state and ground state data, respectively.
SiI {g) of 58.6 kcal/mol

4
They would make only
-0 .. 54'
-0.4>11
negligible contribl.ltion at lower tempeI'atures.
-0 .. 296
-0.184
-0.019
0.020
O.lll
splitting censt:ant and the energy of the A' 4 r - st:ate.
-0.190
the possible misidentirication of this state for SiBr.
-<H.908
-11\1..951
-41. .. 988
~Z .. 021
-42 .. 046
4.608
5.743
6 .. 878
8 .. 0149 .. 151
-0.24-'
-0 .. 299
-0 .. 350
-0.398
-0.445
S298 to account for this uncert:ainty.
LO .. l94
-o .. ~89
S296 should account for 'this also.
11 .. 431
-O .. SlZ
-0.512
-0 .. 611
-0 .. 649
References
31~8n
38.868
]9 .. 872
49.280
50 .. 1H
14~a4S
Us122
UI .. Z60
1..9 G 391
20 .. 52:9
-0 .. 685
-0 .. 1.20
-0 .. 153
-0 .. 785
additional work to r-esolve 'this paradox.

observed for' Silo
states.
r
m
i:
The grolJod state is treated as two distinct levels due to the splitting of this stat.e as expressed by the spin
cQupling constant (A ::- 650 em-i).
This leads to Slightly biased results at lew temperature, the stated uncertainty in
All moleculdt' constants ha.ve been corrected to reflect the natur-al abundance of Si.
1.
2.
J. Billingsley, J. Mol. Spectrosc . ::.:!. 128 (1972),

D. L. Hildenbrand, in "Advances in High Temperat.ure Chemistry," Vol. I. L. Eyring, ed., Acade.mic Press, NY. 196"!.
3.
JANAf Therrn.ochemica1 Tables:
zoooi
SUg). 3-31-67; I{g), -30-7,",; SiI 4 (g). 6-30-76; Sir(g). SiCHg), SiBr(g), 12-31-76.
~.
a.
A. Lakshminarayana and P.
-0 .. 95-4
"0
"0
Since no information is availdble on the rotational constants for the Band estates
1
Likewise, values of o.e :: .001 cm- aTe estimated fot' all
the ground state Be '" .123 cm- 1 was used in our calcula.tions,
G. A. Oldershaw .and K. Robinson. J. Mol. Spectrosc .
lft.185
en
c:
Accordingly, we have assigned an uncerotn.inty of :t(l.l gibbs/mol to
7.
-41.41.
ID
CO
N
In addition the B' 2!J. state observed for- the other silicon monohalides (i) is not:
G. A. Older-shaw and K. Robinson, Trans. faraday Soc.,
-0 ... "5
-0.$14
-0.902
-0 .. 928
YI
.....
It's energy is difficult to predict due to the rapidly dropping energy of this sta.te across the series dnd
$.
22.799
23.930
25G0S6
red of thdt observed by Billingsley, and although the ground state splittings are in ",greement, this would pll'l.ce the A'
state approximately 650 cm.- 1 lower than reported.
We favor Billingsley's interpretation while recognizing the need for
S. P. Tandon and K. Tandon, Indian J. Phys .
21 .. 664>
oooi
LakShminarayana and Harandth (.!?) observe a. second emission series 6 50.3 em -1 to the
observo.'!."tion of one absoI"'ption line.
O. G. Polyachenok, Russ. J, Phys. Cheln .
-41.120
-41",30
-'111 .. 528
Sit. 867
561 .. 020
l~vel
S.
-41~eoo
minor contribution to the ther'!:I.odynamic properties at 60001< and a
4.
52 .. 597
!U.1Z6
terminating at the upper
-O.BU
51.480
,.
,.m
Billingsley (J) interprets the observed A'-X erussion spectrum as

1
of the split: ground state and calculates "the ground state splitting of 64S.1! cmfrom "the
-0.010
-O.Ul
36.. Ul
i:
(;
Of more importance is the uncertaini ty in the value of the ground state spin
3,.4!-75
9"
::E:
(~).
-1 .. ~6
0 .. 081
1 .. 212
2 .. 342
32~975
o(')
The
and E.ntropy
Electronic levels and molecular const,,-nts are "taken from the studies by Oldershaw and Robinson (6) and Billingsley 0).
Several systems above 40,000 cm- l have been observed by Oldershaw and Robinson (2'> but are not includ~d since their state;
-41 .. 6)4:
-41 .. 6"94
-11\1 .. 153
-41 .. 809
-\1 .. 860
] l ..
m
::D
i:
~.1_~~'p:acity
and degeneracies are not known.
0.06.
-0.005
""::E:oooi
respecitve1y (~, ~). The upper limit for DO :: 4,0:2 ev (92.7 kcal/moU is based on the observed pr-E!dissoci."n:ion of the
8 2 r state q). The adopted value of DO is also in good agreement wit.h the average (per bond) heat of atomization of
31 .. 050
32 .. 010
-1.811
va.lue is also in reasonable agreement with D'O :: 72.10 and 65!:.lO kcal/mol obtained by theoretical and empirical pl'ocedul'es.
51 .. 113
51 .. 000
50 .. 829
50 .. 660
50 93
le188
-0 .. 314
,.
,.
c..
Heat of Formation
2
The adopted value is t.Hf
'" 75. adO kelil/mol. The value is based on a Bir'ge-Sponer extrapolation of the A l.: st.,:te
Z99
by Billingsle.y (J) who ohtains 0. dissociation limit of 69.76 kc..sl/rnol. Correction for the ionic character of '":he bond
according to Hildenbr-and (1) yields D'O :: 57.3 kcal/mo1 which, with auxiliary JANAf data (i!). gives the adopted value. An
uncert:ainity of .!lQ kcal/mol is assigned to toHf'29g due to the approximate nature of Birge-Sponer e:-:trapolations ba.sed on
data from the first few vibrational levels or,ly. The adopted value of D'O :: 57. 3-!S kcal/mol is in good agreement with
296
21 .. 241
28 .. 189
29 .. 139
10.091
:n... 'U 1
em-I
1.25
20939.1
62 .. S19
6) .. 31.7
64.. 086
64 .. 816
65 .. S05
1600
1700
1800
!!'.e!e'
D.123
AI 41:112
67 .. 345
68 .. &21.
10 .. 090
71 .. 203
12 .. 194
67 .. 891
(P
9 .. 60]
9.5.17
9 77
9 .. 427
9 .. 387
61 .. 3"
ClI'I-
363.2
q.)
14.'4-1
~!
-11\5 .. 109
15.))1
75 19
INfiNITE
(P
9 .. 357
9 .. 335
9 .. 319
'9 .. 301
9.100
em-
[o.GIn]
"1s.. . .5
-2'.039
UOO
1200
llOO
HOO
1500
.!tel
10...'1
50.
1 ... 959
2.4~
-1
62 .. Ul
-,,5.370
-J1 ... 71l
n .. u,
".,.,.
61.219
Sa..lSZ
5 ....96
61.~18
....
!'.e~
Ii
<.V
74 .. 955
12 .. l!Ill
67 .. it12
9.339
(')
1* cm-
H .. 9)O
0 .. 017
0 .. 968
1.9,B
noD
11
Sta.te
60 .. 646
61 .. 017
61 .. 72 ..
2100
2Z00
2300
2+00
2500
:XI
Source
Los K.
60.703
63 .. 431
65 .. 589
nOD
::r
j:I
n .. 9JO
AG"
9 .. 611
9 .. 651
2000
CD
-z. :US
MIl'"
15 .. 20.1
1000
INFINITE
68.36>8
Ir-H"_
-1.'11
-0.882
0 .. 000
!II
0.000
51 .. ft)S
'51...061
-(G"-W. .)IT
60 .. 646
...
'<
0,000
1 .. 271
8.S'U
9 .. 330
SO
60 .. 6406
I
20.
zo.
Cp"
"""'.... - - - - -
~,
460 (l964).
11.120 U96S),
~,
.:!!:'..
2256 (1966),
602 (1972).
B. V. Haranath, hoc. Phys. Soc., London (At, Mol, Phys.), 1.576 (1970).
Dee .31,1976
I S
j;o)
...
..,:I:
=
c.n
SILICON
::l1li.
(IDEAL
!l
J<
p.
......
z
p
~
SILICON DIIOOJOE (SiI )

2
..
T. IIC
....
000
+00
.0.
..
1000
HOG
1200
. .0.
HOD
'''''.
liS.ao
DIIODIDE
GAS)
------~-----Cp"
Ii"
-l"-If'...l/T
0.000
10 .. l44
lz..z72
U .. O!5!5
1......
U.677
'6 .. GlI
0 .. 1'1
90.0Z1
91 "2
11.171
13 .. 1051
U.az5
U .. U9
U.IS!
U.8S.9
Il.I'&
U.IU
U.8n
13.881.
1100
1 lI .. 1184
1900
l:J.UJ
2000
13 .. 889
2.100
2500
. ""
,U.... 92
U .. 895
U.S9J
1].901
1:1 .. 904
2600
2.700
2100
2900
1.3.909
13 .. 914
1.).921
1l.929
$000
U .. 'il.J.8
.HOO
n.
11.'"
76. 7
10 .. 510
83 .. 592
nao
2200
dOD
0.000
6) ..
1.J.065
U,.401'
U .. 580
U .. n8
'1.101
IO.~7
4 .. 0'1
S.. 4J4
'l.'iS
82."3
.. 810
8 .. 119
'6.6"
77.205
lI .. L'Il
79.3OS
u.n7
's.n9
9.571
10.. '''''
12.J19
1].. 124
n.ll'
U.U6
1 ....'1
81..... ,
89.124
100.46'
lOl .. ;U4
loz.oa'S
.'909 ... 400

'116
17 .... S
1'1..273
20.11161
lQl.ua
90 .. 99,
ll.<\11
UU.J9J
Z....Zl
1.6 .. 211
10".659
1.05.251
105 .. 818
91.573
'2.125
'l..651
i3..169
91 .. 664
106.)6<\
, .... uz
106 .. "9
10'l.)t5
101 .. 814
101 .. 356
94 .. 60.
950.052
99.62:0
104 .. 0<\2
1.".032
14>.055
14>.0&0
J900
14.. 101
1".U6
HO .. to.
1U.2"
J.U .. ,6..
11Z .. 030
U2 .. U8
........
0.02-\
1.350
l .. 100
,,,.....
86 .. lIJ
86.9141
J.OO
nOD
"sao
U.5ZZ
84 .. 4tt.
lta .. ll1
J.09 .. ZS'
J.09.. '86
110 .. 10..
110.50'
noD
-".2"
n .. U6
9S .. 9OJ
96.:n.
96 .. 1l4
ii.LOO
97 77
'97.. 843
9& .. 201
z,Z.050
.".1#06
2,,'96
)0.. 3841
42 .. 931
44s111
-2.2&0
.... 23.
6.06.
5 .. 890
'.700
5.49.
-\ .. 116
-5 .. 632
-6 .... 36
-1 .. U1
-~'.6
'.2,11
-1.223
-6 .. 929
-1 .. 1'113
-1 .. 101
-7.2.1.
-7 .. 410
-1
.. ' "
-'1.986
-1 .. 019
-e .o.. 1
-1.652
-7 ... n
-I .. GZO
-1 .. lO!
..... .,j9l
-1 .. 057
-8 .. 062
-1.058
-1 .. 050
-1 .. 57'
-8 .. 032
-9.311
-8 .. 008
-1 .. 9n
-1 .. 936
-1.194
-9 .. 11.1
-1 ....2
-7 .. 1'3
-'1.'109
-10.100
-10.290
-1 .. 650
-1.575
-9 .. 52'
-1.n.
1) ..
9"
0.911
1 .. 01.5
0 .. 96S
0.91.9
0 .. 1176
O.'Jl7
0 .. 100
0.1. .
0.551
0.532
0.511
0 .. 492
o.. ~n
-103 .. 211
-1.03."9
-103.411
-1.03.,y3
""10).50U
ll.ln
2".59]
Z7.116
30 .. 042
32.165
-103 .. 605
].5."""
3' .. 2.10
102 .. " "
.S."1
IOZe 105
102 .. 961
103.,U~
tt7.1:16
'1..594
70..051
101.460
103 .. 701
12 .. 99'
5700
SlOO
5900
6000
1 ... 199
14,.I'U
1 ....'M
14 .. 940
14 .. 911
I,OZ.. 179
103.,94,Z
104 .. 17.
1.0\1.41.0
104 ..
104 6.1
6.1,
Dee. 31. 1976;
"''''-i:U.
1&...526
1....11
75 .. '"
71."6
10.'311
IU.U.
.. IOJ .... )
-103.11 ..
-103 .. 1"
-103 .. 110
"103 .. In
-103 .. 1'113
-11))."11:30
-10).963
-103 .. 994
13 .. 11<\
40.95'
"'3 .. 6>12
46 .. "9
4t.UD
!H .. llfil
!4& .. 6D9
57 .. ))9
60 .. 0'5
22.1
2.0 JceallDlOl
I2S
2.0 ked/mol
"0
-1.. 03'
-1 .. 1"
..
- ....,
-1.244
..... 432
-le521
-1.606
-1 .. 689
-1.'"
&i
[1J
[3]
em-I
[ 350](1)
[ ,0J(1)
[lSOH1)
Point GrouP: [C 2v l
c
Bond Distance:
Si-I '" [2.44] A
Bond Angle: 1-51-1 = [113 0 ]
Product of the Moments of Ine.rtia:
[0':=:1]
1A1a1c ::: (2. 11192 x 10- 112 ] gl emS
Heat of Forma.tion
An equilibril.Ull system involving 5iI 2 (g) has been studied by Schafer et al. (1) and Wolf and Herbst (~). They both used
flow technique in an argon atmosphere. A second and third law analysis of their results (reported only in equa.tion form) is
summarized below. As in t:he case of SiC1 (g) and SiBr (g) (V, there is acceptable agreemerl't be.tween the third law results
2
2
of these two studies. Using the melSn lI.Hf 2S8 ' we calculate and adopt AHfi9S(SiI2.g) = 22.1 kcal/mol. This corresponds
to llHa = 135.2 kca1/mo1 and an average bond energy of 67,S kcal/mol. In comparison, the average hond energy of SiIlfCg) is
3.
58. B kcal/mol.
This implies that the average bond energy is 15\ stronger in Sil
0.1)4
0.704
0.675
0.".
0.622
0.5191
0.515
CIh-
[200QO]
00,
O.iNl4
0.1"0
0.179
5 01
61 .. J .. 5
"'2.. 716
H.aol
Ii
281.89~S
0.126
1,6."JO
19 .. 1.55
1Oo.U"
['.,]
0.. ...
O.. .Ml
100 .. 419
100..116
101.0.8
99 .. ' "
5.na
i'
['A,l
......
-0..442
-0.51]
-0.. 697
-0.'16
-0 ..
uSe 8.9
U' .. Z69
-o..U.1
-1 .. 4-0S
1.290
14.0566
H .. 612
14 .. 658
L... 70S
H .. 1S2
U".16~J
-0 .. 514-
-102.1'0
-102.9.4
'"'10) .. 045
-10J.U.
-103 .. 2.0]
..... 54
SlOD
SlOG
5.100
5400
5500
u oU
0.394-
6.611,
5l .. 111
' .... 199
SSoo.Zl
51.046
5 ... US
IIJII "
9'.Ua.
99.S..ft.6
101.. 35.
101.614
101 .. 90'
lU.2 ..2
111'.50"
-1),.4"
51.366
'1'.M'
11 .... 311
U .... 6
U".990
115 .. 2"
US .. Sil
....
1 .. ]le
0.)1,
0.150
-0.010
-O.. U.I.
-0 .105
14.34t9
14.. 390
U.. Ul
1.... +76
14 .. 5020
116.UZ
U6 .. UL
U,...,05
116 .. 915
6 .. 919
-S ...UI
-2: .531
Il.i"
l.lll
... 600
HOD
....
-&eJI'
"2 .. "0
-0.....
-lClIl441
-.I.02.SJO
-102.61'1
-102.101
-).(12."'4
45.. U3
41.ua
48..544
llZ .. U7
11.3.019
<\'00
8.111.
~ .. 5"
".262
61.191
AHf;9flI.lS = 22.1
-.....,
ZZ .. 1.00
...-
t.Hf'8
IAogKp
UFllfH!
-.19.. 36.2.
U .. G91
1.1' .. 73'
l .. O.l.!.
-' .. 1"
31.74>0
.. o.1l6
41.. 533
la.Ou.
GfW z
1.a) gibbs/mol
State
-1~S21
-1
. 7.'
-1 .. 951
;U.l1>6
2 ,z.7Z7
(IDEAL GAS)
ked/mol
Electronic Levds And QuantUJD Wd,hts
U.Z9'
.... 5]
35.,953
1 .... 1.1
1 .... 200
1, .... 2~
14.271
14.309
'.00
U .. 139
n.717
33 .. 168
lJIt.56Q
'11-100
4200
40300
41400
UOO
11l .... U
UJ.141
11 .... 0.l
<Ua"
12.7,21
-it.)91
-1.249
0..000
96.7~O
97 .. 761'
'8.'124
-------~-------11"'-11"_
INFINITE
81 .. '90
1'1.862
94.426
95.6.31
13 .. 9 ..9
,tl .. 96.i!
13.. 916
1.1 .. 993
14.. 011
=-~oo
1300
12 S I
(SI1 2 )
GfW-28l. 8945
o = 135.2 .t 3.0
S2:n.H =: (76.69 t
aHa
Source
(!)
(~)
(~)
Reaction
Si1t>(g) = SiI (g) + 2Hg)
2
SHe) + 1 (g) = Si1 'g)
2
2
SiI 4 (g) + SHe> :;:' 2SH (g)
z
RAnge. K
than in SillJ'
SiI or
AHI''2sS' kca1/mol
2nd law
Jrd l&w
drift
&,ibhs/mol
t1Hfha(g}1I:
kcal/mol
98.92
lOl.O.li
1.46
23.S0
1300-1470
3.21
5.114
83.90
1.3a
_1'2. ~2
20.50
1113-1373
1361-1526
68.09
20.
8~
*Based. on third la.w It.Hr 298 value and Auxiliary data (1).
Uchimura. et .u. (~) also studied Si1 2 (g). An analysis of their equilibrium data yields AHf
29a (SiI 2 ,8) :; 20.84 kCoIIl/mol
which i8 in good agreement with our &dopted value.
However, because of the large drift (-12.112 gibbs/mol), no wl!ight was giVEn
to this stUdy.
Hedt Capacity and Entropy
The 8i-1 bond. distance is assumed to be the same as in SiH 2 I 2 (;!). The bond angle is estim.ated to be 113 0 based on the
trend Observed in SiF 2 , SiC1 2 , and 5iBr 2 (!). e 2v symmetry is also assumed to be conllistent with the other three silicon
39
2
dihalides. The principal moments of inertia are IA = 7.615 x 10- 39 ) IB = 1714.5 x 10- 39 , and Ie = 1.92.1 x 10g cm .
The vibrational frequencies are estilnated based on trends obServed in the SiX and Si"2;(2 species. where X '" F. Cl 81',
2
and I q). As suggested by SiF 2 and SiCI 2 , an electronic excited state is included at 20000 em-I.
References
L
H. Schafer, H. Bruderrick, and B. Morcher, Z. Anorg. Allg_ Chem. 352, 122 (1967).
2.
E. Wolf and C. Herbst, Z. Chem .!.' 311 (1967).
3.
JAMAr Thermoche.mical Tables: SiCg), 3-31-67. Hg), 6-30-114; SiH F (g} and Sil (g), 6-30-76, SiBrlf(g) , SiH 2 X2 (g), X :; Cl,
2 2
4
Br, I, 12-31-76; Sirz(g), SiC1 2 {g). and S1B1:'2(g), 12-31-71 .
14,
K. Uchimura. T. Ta.kwna, M. Yuizumi, and T. Kunu.gi. Denld Kagalcu ll. 816 (1967).
-1 .. 8"
-1.918
-1.9"
... z.os.
"'2 .. 124
-lelN
Dee. 31. 1977
I2S
(')
::z::
~
IT!
,..~
SILICON TRI10DIDE (Sil 3)

l!.Ha
TRIIODIDE
SILICON
GAS)
<IDEAL
T. K
......
,..
'00
.0.
8
1000
HOC
!ZOO
,....
......
1400
1.500
Cp"
0 .. 000
1... 050
1'1.11'
'8 .. 441'
, ... .,,4
sMsI----S"
-IG"-Ir...)IT
0 .. 000
72.41..
IHFINll'IE
105.&14
1J~2!Ui1
9Z.IKS
90 .. )91
90 .. )91
H"-H"'_
-4 .. ~
-.1.140
-1.n1
0 .. 000
-Mfl"
9"SOO
9.,"-)
-8.965
-10.103
17....13
19.581
19.648
i99<\>
19 .. 727
LO) .. 7Zl
106. In
lot .. lSZ
111.669
9 .... 10,)
S.11.it
-9.U5
95.691
.T .. Z,,<\>
. . . ll!
100 .. 1.11
11.6'4
U \25
.... 1.1.. 1410

"'U .I2:G
-U.I"O
-U.'U
-U .. IU
i9.. 752
19 .. 771
1.9~ 786
19.198
19 .. 107
US.. 6.Zl
Ul.)4>'
UI ..9l0
120.397
121 .. 763
101.+\6
10Z .. 701
15.5.9
-U.I4:1
.... U .. 115
-5.&'.2
-5.125
103 . ,
10s..0U
106.018
19.553
2la5J,z
23 .. 512
-1).91.
oo4It.,j,.J
-1.).910
'"'14 .. 0.)4
-1.,5-1
-2 .. 921
it.eu
121.04>02
124 .. 24)
U5.1U
1(.1.. 10'
101 .. 011
109 .. 011
,n .. ...,'
1&9 .. 900
lu .. n6
.fOOO
126 .. 4'"
14:1 .. 46'
2100
.!tOO
2300
2",,00
.500
1,9 .. 1 "
19 .. 81,2:
19.844
19 .. 147
19.. 8",9
1",.15'
130.2n
1ll .. 083
"1.iII9J
2600
19.11150
U.z .. 6U
HOg
19.. 852
2800
.1:900
19.85J
19.. 85S
19.1'S6
Ul .. itZl
13.... 14J
1900121
19.. 12.7
121~Ol
110 .. 1541
' . 6'"
H.nS
Z'-"'"
2'.458
31 ... 441
n .. 4>.i:4
-14 .. 1o,
-"'.ll'
-26.H2
-26.. zn
-26 ..324
LU .. 5'U
112 .. .JiftO
]5.. 40'
Ul.U8
113 .. ..,.9
114.555
)t.n6
U .. )al
4.1.3145
lU .. Z.u
US.I",
116 .. 536
1!l .. US
117.756
U.,BO
47.:US
49.. J01
51.Z"
53.212
Uo .. 164
1]6.. 19.
137 .. 405
U7.. 998
U.a.51+
11.11 .. 3.39
.1.18.. 906
55.,,,51
57.2"]
5' .. Z29
61 .. 215
.".2,01
"'U .. 'S'
Ui .. OZ6
I.H.. SZl
lll .. COI
1.22.481
19 .. 863
UI .. Z2b
122,,'''1
.5.111
607 .. 173
. '.. 159
'l.1<l15
13.. Ul
-119.280
-119 .. 260
-1.19 .. 2...0
19 .. 162
U.,.llJ
U9 .,'"
l"O .. .fOl
loW).. IOU
....
19.863
.I.' .. ~
141 .. Jl7
123.395
75.118
71.. 100\
' .... 090
11... 077
8l .. 0.3
-11' .200
-119 .. 191
-119.1113
-119.119
-119 .. 116
",.00
1,".. a02
1," .. .00
as. 050
soDa
19.865
1 I6S
19.866
19 .. 866
14S .. 6S9
!l
5100
19 .. 166
1.9 .. 560
.........
1'.. 866
8'1.0:1:3
91.009
92.996
-119.174
-U9 c U"
-119.171
-In .. UII!)
-119 .. 187
5100
19.1161'
1..... 7
L,,", .. 052
L46 ...3.
1416.. 816
5500
19.. 167
141 ... 111

141.552
127 .. "Z'
127 .. 190
U .... 145
U ....'5
12'.. 1:5'
' ..... 1
'0&..'69
.1.956
100..941)
10Ze9.2:9
-U9 .. 1'o\
-U9.Z06
-11..'.. 216
-u'c.UO
-U'.2."6
5ttOO
SlOO
5.00
5900
19 .... 1
19.161
19 .....
19.....
19.8
1,,' .. 910
1".2.2
1.... 6c.7
L" .. 941
149..211
U9 .. 1l5
129.507
12'9 .. 1))
UO .. U ..
104.916
10. . 901
101. . . '
110.,f6
-U' .. 265
....
....
19 .. 8'H
360O
nOD
l800
.3900
",,000
19.86119.... 1
19.8.hZ
J100
U.O
noo
1::r
'C
"
!I'
n
::r
41
;iI
:D
,
II
<
....
:"
4100
"ltlOO
>\JOO
>\soo
noo
4100
""00
,o00
.....
... "'-19
l .. M"
-1.1.161
1.12S
19.858
19 .. 85111
19..8n
.1.9.. 860
19. 860ft
19.. 864
19.865
~ .. 14Q
US .. Ul
142 .. 1,95
142..661
1U.. 119
UlcS66
1,".. 14'
I.U .. ZSl
J'J' .392
11'....'7
119.99.
no. '11
123,,'n
lii:" .u9
U".6CJ]
125 .. 101
us..su
125 .. 911
126. leu.
12......
U1 .. 059
Uo..UD
1'.(6
uz..u
-2 ... !lZ
-l.... a:Z
-26 .. 414
INFINITE
-9.191
O.. lJf
5.485
1''')(2)
[.0](2)
-3.71\'
sn
-2 .. U'
-lIlJU
Q.142
1 .. 60.
j.076
Bond Dis't..... nce:
3.451
Z .. 1J1
2.192
l.17J
l.",n
Bond Angle:
l.U.1
13.. 933
0.13'
O.SJ'l
a.Z9l'
0.170
-o.C1I11
-0 ... 185
-o.U6
-Z6 .. 6.r.o
-Z' .. 100
-.16 .. 761.
-2' .. 1-24
-Z"I19
11 .. 938
U .. UZ
14 .. '13
.I.6 .. 40Z
U"I.O
"'1 .. 003
I. .... J.S
20 ....Z
Zl .. l81
-21 ... 242
2) .. 880
25 .. )1.
-119 .. 22$
-119 ... 211
-11' .. 2as
-U9,,]0'
-U9.Ml
-119.. 159
29 .. 1"5
:;).265
31 .. 3"
41..511
"5 .. 629
'1>9 .. 153
Si-I - (2. "35)

1-51-1 = [112 0 ]
0'
= [3J
C-
Product: of the HOIll4!nts of Iner'tia:
)10
IAlaIe ::: [lO.3as6 x 10- 1111 g3 CJB6
)10
"rI
Heil't of Forma'tion
The hea.t of formation of SHatg) is based on An assumed average bond energy of SSt!) kcal/mol (~). Thie averqe bond
energy is thAt of SiIl,j(g). Le. 6H&'O(SiI 4 ,gJ/li. The rationale for this assumption is based on the 8aJ11e relationship exhting
for the silicon chloride and fluoride species q>.
0 .. 4.2.
-26 .. s.n
... Z."'S.)
....ll.O9.
= [C 3 ,.,)
Point Group:
4.4'0
-0 .. 473
-.n.l'l
Ll22](1)
) .. '23
-8 .. 0loft
-7.JOl
... {t ..
1"6)U)
4 .. ""9
6 .. 0Z0
1.>\97
1.917
10 .,.,55
-.n.D2.
AHfS ::r [9.5 ;t: H) kcal/D)l I :3 S I

Mlf 2ge .
:; (S.4 :t: 1S) kcal/DOl
U
.... K.
- ......
9.'00
-'t .. ns
0.4.),
1."'"
3..8JJ.
19.'31
19 .. 135
lOOO
.....
ooQ .. 301
1 .. 91'
1.<\40
9,z...'22
90 .. 3'1
GFW =: 408.7990
15] kcal/mol
-1
&GI"
en.l,U
9Q .. JO!f
Vibrational Freguencies and Degeneracies
90+
100.114
9" .
[174
S~98.lS = (90.39 :t 2.0) gibbs/mol

Ground State Quantum Weigh'!: :; [21
13 S I
'7.02'11
19 .. 31b
,
,1700
(5113)
GFWQ08.7990
o=
(IDEAL GAS)
-0.5
-0..112
-0,,'11
-o.9U
Heat Ca2acit~ and Entl"021
~e mol~cu:.u" st'l'\Icture
to be identl.c&l to the _~~I3 group in SiH1 3 (!). _3;t'OtIi ~his etructure we e.stimll:te the
I",:: IS ::: 173.89 x 10
4lld Ie
3"3.118 )C 112
gem. the vibrational frequencies
4s8WDed to be those of the Sil group in SiHI (g).
3
3
.l.B. a8$WDed
folloW'~ng pr~ne.lpa.l lDOSlents of .lnl.!rtl. ... :

~
JANAF Thermoche.m.icll.l 'Tables:
::a
n
::E:
m
ill:
Refer"@nces
1-
oooi
::E:
SiI 4 (g), SiC1 3 (g). and SiF 3 (g). 12-31-77; SiHI (g). 12-31-75.
3
)10
r-
i!m
-1.0&'
-1 .. 1"
-L.2.)'
-1.10)
rm
In
-t..).7
-1 .. <lI2
-1 .. 482,
-1.515
-1 .. 5"
....
U)
-1... 769
-l ..
-2 .. 1510
-2..)26
-2 .. 49)
t.'
CIO
N
(I)
c:
Sl .. U"
51 .. 9.0
62 .. 109
66> .. 231
-ZebU
-Z .. &Ol
-2.947
-1.015
-J .. oZll'
."
"'D
70 .. U7
' .... U3
1&.'95
8Z .. 718
86.&34
-1 .. .141
-5 .. 463
-3.51'
-l .. M'
-J .. 795
ill:
90."6
-3 .. 191
nOlO.,,,
99.1.9.
la .. JU
107 .. 438
1U .. SSl
lU.6.S
119.107
UJ..9l:S
121.052
rm
rn
Z
oooi
-3."'
oo4It .. 090
"'4 .. 18.2
-4.269
-4-.. i54-\.4)6
-\ .. 514
_....
-..... "0
Dee. 31. 1971
I3S
Jo
....
CD
CD
III
CIII
....
!i-
J
~
-if
SILICON TETRAIODIDE (Sill{)
SILICON
TETRAIODIDE
( II QUI D)
(Sli
q)
14 S
T. K
.. ------
q,o
SO
lIlI .. 19)
10 .. )42
-(C'-H"_JIT
ff"'-tr..
100
2
lOB
-.....
4HI"
GFW '" 535.7035
6Hfi9B,15 '" _Ii 1. 731 kcal/mol

fr.Hm
1I.7.t 0.5 kcal/mol
l1Hv o '" 11.53 keal/mol
I 4St
Beet of forJl'Ultion
ocr
LocKp
The heat of formation of SiIl!(.l) is calcula.'ted from that of Sil 4 (c) by adding l1Hm. the heat of melting, and the enthalpy
difference (H~9 3.65 -ff298 ) be"tween the crystal and liquid.
70.]42
0.000
-41.ll1
-44.810
32:.'46
~~~---~U:{~~----~~~;~~l----{~:{-;-}-------~;lt----~-~-:-!-~~-----:U;;~~------~~U
~9P_____~O_.._l_I!.~ __ . _!~! .?J.?
0.0
100
GFW-535.7035
-------~
(LIQUID)
S29B.1S ::: 70.3142 gibbs/mol

Tm ::: 393.65 ! 3.0 K 020.5 9 C)
Tb :: 575. B K
41 .. HZ
.. 2 .. 159
91.91'l
IM .. !9)
____~~~!-!! ____ . _.!:!.I.O. ____:~~!!!! _____ .::'_)_._l_~ ~ _____ !~! ~~~

715.009
81 .. 129
11.9'1'1
16 .. 145
:"
-66 .. 61)
-64.829
-38.24S
-13.6S6
1:109)0
10.501
Kurosawa et a1. (!.> measured the heat capacity of SiIl!. from the melting point to the boiling point (unspecified). No data
was presented but rather sm.oothed results were represented by an equation, linear in T. This equation is extrapolated to 700K
and 'to 298.15 K. S298 is obtained in a Inanner analogous to that used for .o.Hf
'
29S
Vaporization Data
Tb is calculated dS that temperature for which 6.Gr o " 0 for the process Sill.! (,0 " SiI (g).
.o.HvO is calculated as the
4
difference between the aHf o values for the ideal gas and the liquid at Tb. The vaporization studies near Tb are discussed in
the SHII(g) table; 'they yielded normal boiling points (p " 160 1M3 Hg) of 574,7 K (,?) and 573.7 K (!). The normal boiling
point should be slightly lower than our calculated Ttl which corresponds to f :: 760 rom Hg .
.,!'o)
References
1.
T. Kurosawa. R. Hasegawa.. and T. Yagihashi, Trans. J4pan Inst. Metals .. 229 (1965); Trans. NlltI. Res. Metals (Tokyo)
222 (1965).
2.
H. C. Andersen and L. H. Belz., J. Am. Chem.. Soc
3.
K. Uchimura, T. Takuma. H. Yuizumi, and T. Kunugi. Denki KagaJo:u ~. 816 (1967).
Z!.
2..
IiSZ8 (1953).
:::c
1:m
~
l>
J. . 30. 1976: Dec.. 31, 1977
I qS
SILICON TETRlUQDIDE
SILICON
(IDEAL
T, Il
0
100
200
n.
GFM-S35. 7035
..------
-------~
S"
Cp'
0.000
u .. US
22 .. U'
-- MIt'
... uun
U' .. U4
iCll .. 664
99.506
-2.29'
-Z!Ii.ZZ5
-25 ... n5
O.. DOO
'9 .. 655
99 .. 506
100 .. 460
102 .. 281
0 .. 044
2 ....0
4 .. 936
' 11 ..
...
SOD
106.".
U2 .. 253
'.0
100
000
.00
1000
25 .. )]3
25.0\62
25 .. 547
U.6G6
25 .. 648
116 .. 854
120 .. 170
1100
1200
24*0)1
Jr-.....
0 .. 000
15.119
90.191
506
Z"'.OS6
2"' .. 1'64
25 .. 126
.0.
-(G'-II"_1If
-!S.1M
- ..... 1A
-25.101
ta4~n8
7 .. '5113
106 .. 412
1QI .. 425
1.0 .. 050
129 .. 888
110 ..
H2 .. 161
IS .. t59
U .. 121
....
25 .. 6IQ
U2 .. 335
lU .....
25 .. 1C4
llj~ 123
15 .. 1),
25.150
U4~S10
116.628
Ud"S)5
140 .. 311
115 .. 522
111.0U
U,.53t
11g e 927
20 .. U8
22 .. "1
25 .. "29
,28 .. 002
)0 .. 516
lIOO
00
20CO
25 .. 160
25.169
2' .. 176
25.1'1
25 .. Jle.
141 .. '973
143 .. 535
145.009
146.402
141 .. 125
123.72.
124 .. 1.5
40....3
125 .. '994
2"00
2500
lS .. 191
25 .. 195
25 .. 198
25.801
2'5 .. ,03
1.46 .. 983
1.50.183
151 .. :530
15Z .. 428
15),,481
2600
27C0
2800
2900
)000
Z5 .. 805
25.801
25 .. 809
25 .. 811
1S.812
U'e493
US.4U
:nOO
25 .. 814
25.615
25 .. U6
Z5.Sl'1
25 .. 818
1300
uno
uta
noo
2100
2100
nao
32QO
3]00
noo
noo
INFINITE
-26.400
-Z .... Ul
-14.11'
-'5 .. 912
"',JI .. ZU
-\1 ....111.7
-H .. !li63
U ...63
22 ......
11.. 161
-55 .. 150
-u .. n.
14 100
1l.20l
9.0J6
n
i
iii
:lD
,::
:'"
...:'"rJ
jlJ
...
-55.11'1
-S'!Ii .. 06C1
4] .. Ul
1.51.1
1.061
0 .. 515
0.161
-0 .. 221
121 .. 059
12 .... 083
1.29 .. 069
130 .. 020
130 .. '37
46.. 040
U .. 620
51 .. 1'\119
53.. 179
56 .. )5"11
-66 .. ZZl
-66 .. U1
-66 ... 0S6
-65 .. '76
-6S .. 'OO
5 .. 436
-0 .. 566
-0 .. d1'
-1 .. .1,6.4
-1 .. 1ft26
-1.6'6
51 .. 940
61 .. 521
' .... \01
66 .. 1;12
69 .. 264
-65 .. 825
15J.3H
158 .. 186
131. .. 824
132 .. 612
1.33 .. '12
1.34 .. 317
US .. 098
15'.033
US .. I "
n~I4'S
159 .. 852
160 .. 647
UL.ltl1
In. .. 594
U7 .. lU
138 .. 009
14 .. 426
71 .. 00.
1.62 .. 166
13& .. 688
82 .. 171
-65 .... 94
-65.1t35
-65 .. )79
-.5.)26
-65 .. 214
'U.719
46 .. 162.
49 .. 5:n
5Z .. 9n
U2 .. 8'1ilJ
Ut .. )'!Il
84 .. 153
58 .. 550
64 .. 538
10 .. 5.27
16 .. 511
1Z ....115
156 .. 4Q6
19.5.,
-65 .. 154
--65 .. 686
-65 .. 619
-65 .. 555
U].~OO
139 .. '96
87 .. n5
164 .. 259
1. ..... '960
165 .. 613
' ..0 .. 6l7

t41 .. l~
t4l .. IU
92 .. 499
95 .. 081
.. 500
25 .. 1:122
25 .. 8Z1
25.823
Z'ha23
25.824
166.ZS1
166.871
161' .. 411
168 .. 015
16 ... e5S
lU .. 431.
Ul .. 005
143 .. 561
144 .. .1.11
144 .. 65J
91 .. 663
100.. Z"5
102 .. 828
105 .. 410
107 .. 992
-156.492
-U6 .. J62
-156 .. 2])
"'156 .. 110
-US .. '18
1t6CO
4700
4118C:O
1t900
5000
25 .. 82"
25 .. 825
15 .. 825
25.8ZS
Z5.826
lM.223
1115 .. 184
no . . sn
1,6' .. 71S
1"' .. 102
146 .. 209
L46 .. 1'07
1.47 .. 1~n
Ul .. l5f
1U .. }40
111 .. 322
UO"'05
-1.55 .. 161
-US .. ",O
-1.55 .. 6]5
"'U5 .. S25
-155 .. 41.4
Ul .. 674
141 .. U5
1-4118 .. 601
&49 .. 061
123."l~81
5400
5500
25.. 826
25 .. 826
25 .. 826
2' .. 821
25.821
5600
S100
SIIOO
5900
6000
25 .. 827
25 .. 821
25 .. 828
25- .. 82.
25 .. 828
5100
5Z00
53013
6 .. GH
-11 ... 074

-8 .. 24'
-1t .. 820
-1 .. J91
2 .. 019
lJ .. U2
15 .. 121
)1 .. 105
1.1O .. 32Z
11'0 .. 854
ill.316
1u.au
112.319
I,U.GIl
In .. )63
I T3~8)7
'.9.,,07
1"'.303
14' .. 9/tS
,7" .. 760
115.. 20'
US .. ,,.
176 .. 08$
uo .. :nr
1'50 .. eOl
151 .. Z19
151 .. 629
89 .. '17
111 .. 81.
-155 .. '06
-155 .. 203
-155.099
... 155 ..001
-1.54 .. 91)4
116eUl
111 .. 913
l'I .. !66
U ..... U9
146 ...
-1." .. 111
-15' .. 1'.Z1
-154.6l)
-U, .. '1t1
465
126 .. 010
121 .. 65)
Ul .. lJ5
.,,% -1" .
JI4M 30. 1976. ~ .U. 1977
.... 14]
12 .. 251
15 ... 656
U .. 053
22 .. 450
25 .. 1'\3
2'9 .. 239
32 .. 621
-I .... '
-2 .. 092
-2 .. 212
C09
-2 .. 623
n .. ns
-2 .. 777
-2 .. 9lZ
)6 ..
-) .. o~n
-3 .. 1.84
-1 .. 304
-1.55-4
-3 .. ,1.2
-4 .. QJ'
- .... lI8
-4 .. 501
. .,u
.... 461
-~
-4.9 lit
-5 .. 10)
-5 .. 213
-S.U6
U. ... 304
U"",,Z5.
no... l16
U6 .. U'4
1~2 ..
U2
.... S .. 6Z!
-5.171
-S .. tH
-6 .. 074
-6 ... 212
nlt.01.6
159 .. 966
165 .. 914
171.849
-6 .. )4S
-6 .. 41.1
"" .. 596
-6 .. l'U
-6 .. '29
111 .. 1'16
l.u .. n9
1I9 .. 66Y
19' .. 597
"'6 .. U8
-1 .. 0U
-1 .. ' ... 1
-1 .. 2415
-1 .. )41
1~' .. O72
20 I. .. !JJ5
404(3)
98.8(3)
Heat of Formation
The sublimation, vaporiz<ltion. and decomposition studies on Sil it Are 5t.1ll1ll1..!1rized in the following table. The vapor
pressure data from the sublimation and vaporization studies are corrected for vapor non-ideality by means of the equation
I1Go/T '" -Rlop - SpIT. The Berthelot equation of st.nte and critical constants Te
Lapidus et al. (!) are used to calculate B.
Re.f/Egn
No. of data I?;ts.
13
eqn (flow)
'A
'A
'A
.
5.
7C
ll.Hr 298 ked/mol

2nd law
3M law
16.23:t0.32
18.82:0.28
18.7S
19.08
18.33
19.0B
,.
eQn
393-573
11.!.82
154'27
1313-1513
59.09H.ll.!
59, 91~O. 26
.e
373-392
850 l< and
370-395
398-425
399-572
eqn (static)
eqn (static)
,.
Range. K
31J3-396
:=
eQn
"Based on 3rd law,

Equations: A) Si1ao (c) :: SiI 4 (g)
1300-1470
15.68
15.5010.06
~c
drift
gibbs/mol
5.910.9
15.3UO.OS
59.1ti>
S9.84
B) SiIao(.t) '" SiI .. (g)
""i!
'" '+2.1 atm as suggested by
IS .1f9
-2 .... "
94 .. 440
1.00 .. 404
106 .. 364)
HZ .. '43
165.9(1)
57,10(2)
10
,.us
-54 .. 615
-66 .. 579
-66 .. 1t16
-66 .. 396
-66 .. JOl
121 .. 254
122 .. 519
-1
Point Group: Td
0
a '" 12
Bond Distance: S1-1:: 2.113 :1 0.02 A
Bond Angle: !-Si-I '" 109.147122Q
Products of the Moments of Inertia: IAlaIc '" 3.6529 x 10- 110 g3 emS
Z'F .. 9U
4 .. 919
4 .. 008
l.U9
2 .. SlO
2:.011
ZS.IZQ
ZS .. e2l
25 .. 821
...0
-)) .. 017
"30 .. 289
..21 .. 516
)1 .149
-24 .. J51
..22 .. 001
-19 .. 261t
-16 .. 529
.. U .. 802
nOD
4100
420C
4100
..:n.. 883
,5.1,4>0
-5" .. 9S4
-5" .. 855
-' .... HI
-51t ..698
-l!U .. lll
-ISl .. M2
-1$6 .. 899
-1% .. 161
-156 .. 625
4000
1i
-$51 ... 593
25 .. iIJl9
25.819
nco
;J
n,
-SSe"'"
-".306
aUfa :: -25.1 :I: 4.0 ked/mol I 4

AHf298.1S '" _26.4 :t 1f.0 kcallmol
-1
IAellp
-25~ l07
-29.... 0.
..' .... 179
-!I .. 175
)600
:noo
!'-
IUeue
1..2 .. 601
GFW :; 535.7035
Vibrational Freguenciea and Degeneracies
_w _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ - - - - - - - - - - - - - - - - - - - - - - - - - _ _ _ _
124 .. 116
(IDEAL GAS)
dHa3 '" 2314.2 1: 5 keal/lll!Ol

S~98.lS ::: 99.51 t O.OS gibbs/mol
Ground State Quantum Weight :: [l)
I qS I
(S!l~l
TETRAIODIDE
GAS)
(SU~)
AHf
299
(g)
m
:a
kcal/mol
-26.48
0.9
-26.22
2,0
-26.22
-0.5
-26.24
-0.210.1
-26.35
0.9
-26.46
0.6iO.8
O. ,
-30.-06
I:
g
:::I:
1ft
i:
~r-
-29.99
C) SiIao(g) :: SHe) .. 2I (g)

2
The third law results of the sublimation and vaporiza:tion studies (reactions A 4nd B) perhaps imply a better agreement
For example. the vaporiZll.tion studies of Anderse.n dnd Belz (::) and Uchimut'a et a1.
(~) agree very well near Tb but diverge by up to 33\ a5 T deeNasel> to Tm.
The vapor pressure resul'ts of Bartsch and Wolt
<1> cover a. very STnall temperature range and lie lO-H\ lower than those of Andersen lind Belz (~.> and Krich2vskli et 111. (~.>.
In addition, the decomposition studies (reaction C) suggest a b.Hf 29S (g) value 3.6 kcallmol more negatiVe than the vapor
pressure studies.
OJ
among the studies than actually exists.
~
!P
.....
We adopt !lHf~9a(,g) := -26.11 kcal/mol boned primarily 'On Andersen and Bel::r, (~) and Krichevskii et .!II. (V. Anderson and
Belz (~) are also give.n primary we.ight in our selection of S~298 (c). We assign an uncertainty of :t4 kcal/ll'lOl to include the
possibility that the decomposition studies (!,1) IMY be correct.
c:
II.)
(I)
The adop~ed vibrational frequencies are froD!. 'the work of Clark and Rippon (~). who recorded the Ra.man spectra in the vapor
phase (210C). The spectral data were interpreted in terms of oS tetrahedral structure. This structure is consistent with the
electron diffraction data of Liston 4nd Sutton (9) which suggested a tetrahedra.l structure with a Si-I bond distance of
2.1433:0.02A. We adopt this bond distance. The p;incipal moments of inertia are IA :: Ia '" Ie ., 3.3180 x 10- 39 g c1'll2.
Shimanouchi, in a recent compilation of molecular vibrational frequencies (l0). suggested somewhat different values
<!.V. Much
literature has been published on the. inter-relationships between force constants and vibrational frequencies. Since the
majority of this work wa6 published prior to the Clark and Rippon study ( ! ) , it will not be further discussed or referenced.
The SaJIle situation exists for tempera1:ure dependent thermochemical tabulations for SiI 14 (g).
068, 63,405. 94 em-I), based on earlier infrared and Raman studies by' DelwauU;-(!.!.) and Delwau11e and Francois
~
1. t. I. LapidUS, lo. A. Nilltel'aon and A. 1.. Seifer in "Thermophysiclll Prope.rties of Gases
2.
~:~: ~~~~:~~i.Eg:r:aI~:~o~ft~ .,;~rE~c~~n~~i~~n~~~~~t~~~~'~~u~;:~it9~9~~9S~~:

K. Bartsch and E. Wolf. OZ. Morg. Allg. Chem. 383, 66 usn).
-
3.
4.
5.
6.
7.
8.
H.
K.
H.
E.
R.
9.
M.
10.
11.
12.
T.
K.
M.
C. Andersen and L. H. Belz, J. Am. Chem. Soc. 7S , 1&828 (1953).

IJchi.atu:ra, 1'. Takwna., K. 'fuizWJri. and T. Kunugi-;l<enld Kagaku 35, S7S (lSl67).
Schafer and S. Morcher, Z. Anorg. Allg. Chern. ill, 122 (1967):Wolf and C. Herbst, Z. Chem. 7, 311 (1967).
J. H. Clark and D. K. Rippon,-J. Kol. Spectrosc. 41.1, Itrs US12).
w. Liston and L. E. Sutton. Trans. Faraday Soc. if; 393 (Ultl).
Shima.nouchi , NSRDS-NBS 39. June 1972.
L. DelwauJ.le. J. Phys, Chem. SSt 35S (1952).
L. Delwaulle and F. Franc?ilil.7. Phy Radium li. 206 (19$4).
~nd
"V
"V
rm
I:
m
:z:
.....
Liquids." Vol. 1.
102-135.
Iq S
CD
IN
=
IIIIt
;J
~
AHfo ,. _3101.11
POTASSIUM
SULFATE
(CRYSrAL)
GFW-171J.251J2
('-K 2 S0 4 )
ALPHA
:u
------~----~
Cpo
-(G"-Ir_)JT
S"
So'
.....
......
...,.
I1\:1
so .. an
"00
,2"
51 .. 210
J
~
::-
......
z
...
GFW ,.
(CRYSTAL)
POTASSIUM SULFATE (a-K 2 S0 11 J
T, K
.'7
...
0 .. 000
UI .. ,21
26 .. ;"50
31. ..
0 .. 000
4, .5<>
31 .... "
W-B"'..
-6111"
ACt"
.... K'
1"' .. 125
30 .. 4).
-6.079
-5.151
-.2 .. 8"8
0 .. 000
'"'"1 .. 109
-342 .. "'7
"'''' .... 6Z0
283
-:M3
-341 .. 109
-]33 .. 760
-314 .. 6J9
-315 .. "-06
INfiNITE
729 ....21
n~
"2 .. 150
"'5 .. 710
-",.'UI
. ..1,." . 627
"'31' .. 231
... '05 .. '0\
59 .. '"
0 .. 05.
3 .. 0ft02
1 .. 090
-]q) .. 6Z4
51. .. }"3
41 .. 951
43 .. 219
22' .. Ml
16".,n
129 .. 160
<\1 .. 235
<ft~ .. ~~3
0\1' .. 110
67 .. 205
73 .. 812
Ita ..
"sa
11 .. 068
"'3"5."'61'
-285 .. ",19
-215 .. '16
103 ..
"'9~S15
35 .. Z89
38 .. ,,16
SI. .. O",,3
60.31'
"'295.""
.J"'
.
2:U .. l',
'.4-
79 .. 966
51 ... 72
5$ .. 003
15 .. "'"
19~'71
-)+4s96'
"35J .. l)2
U .. :,UQ!
5-6 .. 17'
22 .. Jlt2
....-
85 .. 76'
91 .. 2'3
58 .. 102
Zit ..
,OO
-'5' .. 694>
30.l1t6
-35' .. '81
-2'5.""
62 .. 071
61 .. 14'
"2" .. 611
" .. 't60
'6.,9l
1<31.706
610*130
61 .. CM9
35 .. 709
-389 .. 824
-381 .. 086
"231 ~ 126
106 .. 03'
00211 .. 470
39 .. 606
ltl .. 5'5
0.1 kcallmol
K20 q S
UtflNITE
66 .. 2'"
"" .. 6,"
'tl .. 956
,86
:!.
AHfisa.15 ,. -31.i3.62 .1 0.1 kcal/sno1

t.HtO(a -+ tI) ,. 2.020 t 0.100 kcal/mol
Si98.1S '" 111.956 : 0.'2 c&l/(mol )0

Tt(a. -+ 51 '" 857 :!: 1 K
K204 S
17~.2S!.j2
"266 .. MfI
. , .. 019
12 .. 191
ALI'HA-eEU 'JlUNsn JON - - -
Heat of Formation
Shibata et.d. q) measured the emf of the cell; K (amalgaJR, 0.2201 \) I K2 S01j. (sat. soln.). H'2S01.i IHg <81" 298-303 JL From
their results at 298 K, correcting the observed voltage for the forJll:ation of the K-amalgam, .snd converting to absolute volts,
we have teell '" 3.59172 volts for the reaction at 298 K. 2 Ked + HS 2 SO,,(c) ,. 2 Hg(O + K2 SO,,(c). From this voltage. we calculate lIGr
:= -16S .65$ kcal/moL
TAking t.Gf
(Hg SO ll , c) :: -1119.658 kcal/mol <z.> and reference entropies from <.~). we
2sS
2
298
ce.lculate ftGf29S(1(2S0It' c) ,. -315.3114 kcal/mol and t.Hf298!!2~' c) :: -31l3.52S.tO.2 kcal/mol.
The heAt of solution at infinite dilution. 6.Hsoln29B(K2S0~. c) :: S.677.!:O.020 kcal/mol. adopted in this tabulation is based
on our reanalysis of th~ heat of 601u'tion mea.Su~ements of l1ishchenko And Pronina (:!.>. Tsvetkov and Rabinovich (~),
Romanova And S4lIloilov (~), Cohen and Kooy (:U. Sronsted (!). Samoilov et al. (!). and Gritsus -et 031. (l,g). Heats of dilution
are tak~n from Lange .and Streed::
ell).
When this result is combined with heats of fornuation of the infinitelY dilute ions
from. CODATA (~). we obUin fJif298(K2S04' '" H2 0) :: -337.940tO.10 kcal/mol and AHfi98!!.2~~.617O.lO kcal/mo1.
'The solubility of k SO\f(c) in wa.ter at 298 l< has been measured by many workers C=:. g. !!!.. !.. ll)' When the solubility
2
of 0.6919 11'10141 is combiol!!id with the activity coefficient data. of Stokes <ll), we obtain c.Gr 298 = 2"23120 cal/mol for the
reaction J(2S0l#(c) :: 2 K+(<ZI "20) + SOIl-2( .. H 0). When this result is combined with heats of fonr.ation and entropies from (!>
2
we obtain t.Hfi98~~' c) :: -3103.595tO.2 kcd/mol.
We adopt the value of M!f2S5 obtained from thE he;!!t of solution measurements.
Hea t Capad ty and Entropy

Low temperature hefi"t capac-hies of 1(250" (c. (1) have been measured by Moore .snd Kelley (ll.) from 52.7-295.Q K and by
Paukov (lB) from 12.5-293.5 K. The heat capaci1:ies reported by Moore and Kelley are systematic411y lO\ier by about 0.5\ th<w
those ofPauko .... Our adopted value of Siss :: il.1.9.562:0.2 ~a1/Unol X) is bued on Si:LS :: 0.068 call!mol )0 (!!) and
3
0.6110 cal/mol derived from ... Debye T _1aw extrapolAtion.
Heat capacity data measured by adiabAtic calorimetry in the range 298.5-713.7 K ha.ve been N:ported by Shmidt (!!).
Mil.s-fin::
In
addition, drop ca.lorimetric measurements have been reported by the following workers; Shomate and Naylor (!). Dworkin and
Bredig <ll>. Denielou et 41. (ll>, dnd Rubinchik et 41. (~). The heat capacity and enthalpy curves between 298 K and aS7 K
are obtained by ort.hogonal polynomial curve-fitting of 411 the data listed ahove.
These data are in good agreement.
Transition Ddta
1<2S04 (c, 0,) is 'the low-temperature form of potassium sulfate (sometimes denoted K SO ll II). The lbinera1 is known
2
as areanite .sod exists in the form of orthorhombic crystals (space group D~~-PruM.. ~). The orthorholl'lbic-to-hexagondl
transition temperature for K2 S0 4 is selected as aS7:!:! K from the calorimetric work of Dworkin dnd Bredig ell) and
Rubinchik et a1. (1]) and the polymorphism study of Pis tori us and R4popOrt (!!). The enthalpy of transi tion is determined
by taking the difference between the adopted enthalpy curves of a- and S-KZSO II extrapolated to BS7 K.
References
1. F. L. E. Shibata, S. Oda, and S. Furukawa. J. Sci. Hiroshima Univ. (Japan) ~I 227 (1933).
2.
rCSU-CODATA Tuk Group on Key Vdues for Thermodynamics. J. them.. Thermodynamics 10, 903 (1978).
3. JANAF Thermochemical Tables:
I('{ref Sit). 12-31-6i; 02 (ref st), 3-31-17; S {ref ;;),9-30-7:7; K'tSOqCc,
~.
/I..
K. P. Hishchenko and H. S. Pronina, J, Gen. Chem.
S.
V. G. 'l'svetkov and 1. 8. Rabinovich. Russ. J. Phys. Chem.
S.
7.
e.
9.
10.
1. X. Romanova and O. Ya Samoilol/, Russ. J. Inorg. CheJll..

Cohen and J. Kooy. Z. Phys. Chem. !l!. 273 (1928).
E.
J.
O.
S.
~.
9-30-78.
~.
675 (1969).
131 (1969).
!.2., US (1911).
Ya Salnoilov. H. K'O-yuan, and T. A. Nosol/a. J. Struct. Chem. 1.. 379 (1960).
V. Gritsus. . 1. Akhumov. and L. P. Zhilina.. J. AppL Chern. USSR ~. 1969 (1972).
N. Bronsted. Z. Phys. Chem.
11.
E. Lange and H. Streeck, Z. Phys. Chern. 152, 1 C!931L
12.
13.
T. Ishii and S. Fujit .... , J. Chell!. Eng. Dat4 !1.. IS (197a>R. H. Stokes, 1'r4ns. Faraday Soc. ~. 295 (191.1.8).
S. Z. Kak&rav and 1. G. Druzhinin. bv. Akad. Hauk SSSR. Ser. Khirn. 1291 (1937).
Iii.
al.
8S (1936),
A. P. Perova, Zh. Prikl. Khlm. g. 1045 (930).

J. N. Pea.l'Ce and H. C. Eckstrom, J. Amer. Chern. Soc.
!!.
2689 (1937).
G. E. Hoare and K. K. Kelley. J. Amer. Chem~ Soc. ~, 291<9 (19102),

1. E. Paukov, Russ. J. Phys. Chern. ~; 11311 U969}.
N. E. Shmidt, Russ. J. Ioorg. Chem. 11.. 929 (1967).
C. H. Shomate and B. r., Naylor, J. Amer. Chem. Soc. 1.. 72 (1945).
A. s. Dworkin and M. A. Bredig, J. Phys. Chern. 1! 3!.j03 (1970),
Dee. 31. 1911; JUDe 30, 1978
22.
23.
L. Denie1ou. Y. Fournier, J. P. Petitet, and C, T~qui, C. R. Acad. SeL. Paris ill. 185i1. (1970).
S. 11. Rubinchik. E. I. Banashek, V. A. Sokolov. and A. 1. Fomin. Russ. J. Phys. Chem. ~. 599 (971).
24.
25.
M. T. Robinson, J. Pbys. Chem. ll~ 925 0959>C. W. F. T. Phtorius and E. Rapoport. J. Phys. Chem. Solids
l!!.,
195 (1969).
K204 S
::a::
~
m
.
!:!I
POTASSIUH SULFATE (6-):;2S0,,)
POTASSIUM
(CRYSTAL)
SULFATE,
Cp'
(B-K SO q )
2
GFW-174.2542
.....
--T. III
BETA
---
~G'-W_lIT
r-8"_
IO
200
n.
...
...
13 .. 120
'.0
300
" .. 160
" .. 100
37.D4>C.P
.00
3,.990
"0 ..
')0
4tz .. no
KZ04 S
IJQ'
.. ,.0 .. 402
-5U.)I.
IH.na
<IIt'
.. 't.l
5S.966
u ..,,.
0 .. 061
-J~ .. 410'
-)0\2 .. 13'
""M2 .. '11
")U .. lU
":50 .. '0)
"2" .. :UZ
UI.ln
41' .. 2110
"2M.M'
"Z,," .. 011
lOJ
.. '"O
IS ....
12 .. 1"
'.,.007
.. , .. I,"
1,.101.
10oU,z
U .. 1'9'11
10 .. 1"
14,.,ln
12 .. 610
H .. MiIl!
1'.06'
"'M2 .. ''''
-MZ .. Z,16
-'''' .. 116
60 .. S50
l i .. S"
... - .. AL'IU.... EU. TlAlifsn lUll ...... -
'1 .. 1'1)
,,,, .. '"
ZI .. ""
ZI"OI
-JU ..
'7,0 ... 3.'

GS,
U .. 6:n
-,,'.!Jll
.'"
:J., .....
.!.'n .-111'
IS .. " '
''' .. 84tZ
',u
.. Z.... TOl
"Z" .. 7~
-20\01\ ....'
602 .. 101
"ZR .. OtJ
4\6 ..
"ZU .. IH
-IOJ .. 1'.
":..617
1100
"00
......
1342
S3 .. 39O
101 .. :14'
n .. t91'
.... 157
1400
54.520
S'.#t60
10....2'
n .. u,
n.,..
-JaS.til
,..s,... 2.'
u, ....1.1'. "'1".'"
"''' .. Ut
noo
I!>CO
!o2 .. ' "
f l ' )
n .. lil
10l.5"
105 .. "1
11)."'6
32 .. 10)
noono
-'51 .."5
:I:
1 K
lIUfi9a.1S :: (-3lO0.Ro02] k<:41/m.01

2.020:!: 0.100 ked/mol
bHtO(o. ... 6)
tillmO(B .. 1)
8.220 ked/mol
K204 S
The 6Hf 29S (K 2 SO ... c. 8) is calculated from bHf298(){2S0!f' c. 0) :: -3113.62 keal/mol by adding the heat of transition
and the difference between "857-"298 for the alpha and beta crystalline forms <1.).
(0. ...
B)
High tel:lperatuNi enthalpy m.easurements by drop caloriMtry vere carried out by Shoftlate and Naylor (1., B72 .1f-12S8. 8 iO.
Rubinchik et Ill. (.!. 859.0-13140.7 10 Dworkin and Bredig (~. 868.5-979.9 10. and Denielou et 011.1. (2., 864-1300 K), The data of
(3) are systellWl.tically higher by about a.s," than thE! data from (1. ~, !.). CpO values are derived from the smoothed curves
and extrapolated to 2518 )( and 15DO 1(. S298 is calcula~ed in a manner analogous to that of tJ-e heat of formation.
"transition nata
SS.IlJ
'toft.I.O
166.042
ue . " !
,.., .. 0.11
"" .. '17
U~2
Heat Capacity and Enthalpy
0._
.00
10. .
Loa""
45 .. '5,
). ,.,41
Tln(B'" It) ::
GFW :: 1714.2S1.12
Heat of fOf'Ell4tion
",.'56
.57
... ,.,.,
&III'
(CRYSTAL)
S298.15 :: [145,956] cal/hnol Ie;)

Tt.(a ... iU :: aS7 t 1 K
51.'.9
nz
The high temperature a-modification of "2S0,. is of hexagonal structUI'i!. sp.!lce group nid-PllII1 (!).
the low tEI.perature orthorhombic: pseudohexagonal modifica.tion occurs at 857:!:l I( q).
The transition from
The adopted melting point cf 13112 K was determined by Shoute and NaYlor (!) and Rubinchik et a1. <,!). The heat of
fusion. 6.&1" :: 6.220tO.1I00 kcal/mol. is calculated from the difference between the smoothed relative enthalpy ot the liquid
(See 1(2S014U) table) and the adopted enthalpy value for the a-crystalline form at 'l'm.
"'.160
- - - - - - Nl1111G ...... - - - - -
29."'1.
Z!i.MI.
:ill:
Heltinc Data
1'1'1
::Ill
References
K2 SO li (0:. a). K2S0~ (I.) 6-30-78.
Naylor. J. Amer. Chem. Soc. !.1. 72 (lSlIi5).
1.
JAMAr Thermochemical Tables:
2.
....
C. H. ShOlDate and B.
3.
S. H. Rubinch!Jc. E. I. B.anashek. Y. A. Sokolov. and A. 1. Fomil'!, Russ. J. Phys. Chem. ~. 599 (Ull}
A. S. Dworld.n and H. A. 8redig, J. Phys. Chem .!:!. 31i03 (970).
r.
~
~
I:
8
::E:
L. Denielou. Y. Fournier, J. P. Petit:et. and C. Tequi. C. R. Acad. Sci.. Paris 270 , US'" (1970).
G.
r8aSC~:~.and R. HOc4rt. Bull. Soc:. Frane. Hiner. Crist. ~. 396 (1961); G. Panne'tier and H. G.!Jultier. Bull. Chim. fl".
7.
H. S. Roberts. Alber. J. Sci. J5,A. 273 (1938).
l1'li
lIIII:
r-
-f
~.
r;;
sn....
!
!
f-
Ii
l1'li
!i
.1... lO. " , .
,
~...
K20qS
:'-
jt
~
.....
...,
c:D
II.)
III
=
:')
GFW '" 174.2542
(LIQUID)
POTASSIUM SULFATE (1<251.&)
ii
III
!.
(LIQUID)
(K 2 SO q l
GFII-174.2542
K2 0 q S
SULFATE
::J
.....~z
FI
...
T. K
~----..,.---Cpll
S"
-(G"-W... )rr
-------~------H"'-If"_
~r
&cr
LocKp
...
31 .356
5Oe551
~O .. 551
50.745
60.338
68 .. 5511t
50.551
O.. ~8
31 e~b9
35.289
3e.lt16
!!5} .. 8].s,
54 .. 375
3 .. 06t02
7 .. 090
10.
ltl4235
" .. 5413
15 .. 80Q
i!I2 .. 401
57 .. 353
60.466
11 .. 068
15.358
80'
800
47 .. 710
48.150
68 .. 563
88 .. 563
63.598
63.598
19 .. 972
19 .. 912
9"
48 .. 150
48 .. 1'50
94 .. 23"
99 .. 307
60 .. 693
69.705
Z4.787
29 .. 602
-3" .. 001
"252 .. 851
-2"2 .. 650
61 .. 400
53 .. 030
1100
1200
].300
48.150
46.1'50
oWJ.l!$O
103 .. 897
108 .. 086
J11.940
12 .. 608
15 .. 393
78~O58
34 .. 417
39 .. 232
44e047
-380 .. 591
"378 .. 917
-371.263
-2300 .. 521
-216 .. 957
"ZOJ ..
it5.S0l
39.513
Yt .. 216
1342
48.150
113.471
79~llt2
.'e069
----- .. --.. -
1400
1500
48.150
'te.150
115 .. 508
U8.830
80~607
83~O46
48c86Z
53e617
-375.6,l8
-37" .. 009
-177m037
2'9 .. 695
Z5 .. 791t
1600
"'8.150
nOD
48.150
"'0,,150
85 .. 380
87.618
89 .. 7M
58c492
63e307
68e12Z
12 .. 931
77.752
-372: .... 08
-370 .. 8U
-369.252
-361.700
.... 366 .. 161
-163 .. 959
-150 .. 982
-138 .. 095
"'125 .. 296
-112 .. 575
22 .. 395
19 .. ltl0
16.767
11, .. 412
95 .. 714
825561
87 .. 382
92 .. 191
915012
101 .. 827
'""3M .. 641
.... 363 .. UO
-361 .. 6'56
"'!60 .. 1'1
-358 .. 1"-8
-99 .. 933
-87 .. 363
-n .. 863
-62 ....26
-50 .. 051
10 .. 400
8 .. 679
7 .. 1H
5$685
.... 375
106 .. 6-+2
111..1,57
"351.:322
-355.920
-354 .. 5"3
-353 .. 190
-3!5l.86Z
-37 .. 726
leHI
2e061
leOn
0 .. 082
-0 .. 80"
1000
2000
45.150
48.150
121.938
12"".857
127 ~609
130 .. 213
13Zc6l!l2
2100
2200
2300
2",,00
2500
48 .. 150
48 .. 150
ita .. 150
48.150
46 .. 150
135 .. 032
}31 .. 212
139.412
141 .. 461
1'&3.421
2600
"8~J50
H'~315
2.100
~~150
lItl .. U2
2800
2900
3000
~ .. 150
itSc150
l~~l801f.
l!50~5n
152 ~Z06
1800
1900
"
[-333.095] ked/mol.
AHmC(a ... t) :: 8.220 ked/mol
13l&2 :!: 1 K
KZ04 S
Td '" 2567 K
the difference t>etwe~n
ii13<12-His8
for the crystal And liquid
(.!.>.

Enthalpies for }\2S04 el) ha ....e been measured by drop calorimetry by Sho.m.ate and Naylor (1358-1698 1<,
,00
200
,.0
Tm.(jS ... I.-}
Heat of Forma'tion
The adopted value of MJf298(K'2S0!&, t) = -333.0950.5 kcal/mol is obtained from 6Hfisa(lC2S0~. c, a) by adding d.Hfac and
lO.
II)
IlD
Mffha.1S ::
S298.l5 " (50,551) call(mol X)

POTASSIUM
~c150
91.!lZ5
93.806
91 .. '52
99 .. 326
101 ~O39
102 .. 696
Itl'r .. 299
10, .. 852
101 .. 358
10.8 .. 819
llO~238
0.000
116 .. 212
121 .. 081
125 .. 902
-3;!3~O'5
-307 .. "3
225 .. 359
-333 .. 098
-3)'+ .. 903
-335 .. 102
-307 .. 28'"
-298 .. U7
-289 .. 210
223 .. 1'3
163 .. 045
126.431
"'334t .. 9~1
-280 .. 111
-211 .. 007
102 .. 029
8"~ 611
-334""'39
0350-15501(,1), And Rubinchik et At. (single point at l31.i4.S4 K.~)'
is selected .sbove .s hypothetical glass transition at Bao 1<.

of the orthorhombic crystal.
See K S0 (c. 8) t3blc fo(, details.

2 4
HElTING -..,_ .. _ - -190~225
-2~!i,.ItM
"'13.2'0
-lm082
11 .. on
The S29S(K S0 1) :: 50.551i1.D cal/(mol K) is ct!.lculated in a manner analogous 'to that of the
2 14
Melting Da:td
GLASS TRANSITIoN
'Z'9
DenielolJ et' e,l.
hea:t of formation.
ASSUP'lED
-)45 .. 282
t).
A constant heat capacity of <la.15 cal/ernol K)
Below the glass transition, the heat' capacity is taken as that
12~)Ol
Vaporiz.ation and Decomposition Data

K S0 (t} can vaporize to the gaseou,s monomer j(2S0Lj(g} or decompose according to K S0I.j{t} :: Z K(g) .. S02{g) .. 0Z(g)
2
2 q
Vaporization pressures from the two processes are of comparable magnitude in the vicinity of the melting point (~).
Recent experimental date! for vdporizdticfl of K S0 4 (c) (~, ~) ~re in good dgT'~emen't ""1't11 dissocia.tion pressUN'S and the heat of
2
reaction cAlcula.ted from the JANAf Thermochemical Tables (!.). Molecular v.sporiza'tion dat:a are discussed on the K2 S0 4 (g) 'table
(~).
Tb:: 2975 K is the calculated temper"ture at which the Gibbs energy difference is ze!'O fol"' the reaction
K S0 (t) :: K S0I.j(g). Td" 2567 K is the temperature at which the Gibbs energy difference is zt!ro for t:he r'llaction
2 1l
2
K S0 (t) :: 2 K(g) + S02(g} ...
(&).
D<I!!compo!>ition to the oxides of potassium produces Significantly lower decomposition
2
2 4
pressure::; than decomposition 'to the metal. Significant decomposition can occur in the presence of ....ater vapor According to
K S0t/{t) .. H 0(g) " 2 l<OH(g) ... S02(g)

2
2
112 02(g)
....
2.
K S0I.j.{c, 0;), K2 SOLj(c, S), K S0 4 (g), 6-30-78.

2
t
C. H, Shomate and B. F. Naylor. J. Amer. Chern. Soc. 1. 72 (1945).
3.
L. Denielou. Y. FOUrnier, J. P. Pet:itet, and C. Tliqui, C. R. Acad. Sci.. Paris ~. 1854 (1975).
14.
S. H. Rubinchik, L
5.
P. J. Ficalora, D. H. Uy, D. W. Huenow, and J. L. HdI',irave. J. Amer, Ccram. Soc.~. 574 (960).
6.
K. H. Lau, D. Cubicciotti. and D. L. Hildenbrand, J. E1E'ct:rochem, Soc. 126.490 (1979).
J>
I. Bsnashek, 'I. A. Sokolov, and A. I. fomb, Ru:;s. J. Phys. Chern. ~. SS9 (1971).
!!.
1195 (1978); L. N. Gorokhov, High Temperatur-e Technology, Proc.
Third Interna'tiooo!!ll Symposium on High Temperature Technology (1967) Butterworths. London; L. N. Go!'()khov and A. G. tfimov4,
Annual Roport, Institute foI' High TempeI"ctt'ures. Academy of Sciences, USSR, 1975, ......4uka." 1976.
2.
E. R. Pldn1:e. C. D. Olson, and T. Ncgas, U.S. Nat. Bur. Stand., personal communicdtion, 1978.
3.
1(.
to,
v. V. Ugarov. Yu, S. Ezhov, and N. G. Rambidi, J. Holec. Struct. !!. 357 (1975).
V. P. Spiridcnov 4nd B. I. LutOshkin, Vestn. Mosk. Univ, !<him. 11, S09 (l970)(English 'trans. NASA TT f 16199).
5.
6.
H. Lau, D. Cubicciotti. and D.
L. Hildenbrand, J.
Electrochem. Soc. 126, 490 (l979).
L. II. Gur ... ~ch. O. V. Dorofecva, and V. S. 'jungman, Proceedings;; the Conference on'High' Temperatul"'f!: Science Rela:ted to
Open Cycle Coal-Fuel MHO Systems, Argonne National Lab. Report ANL-77-21 (1977).
g.
7.
R. M. Atkins and K. A. Gingerich, Chem. Phys. Lett.
s.
A. A. 8e:lyiteva, M. I. Dvorkin, and L. D. Shcherba, Opt. Spectroscopy
9.
J. E. D. Davies and W. r. Sandford, J. Chem. Soc. 1912 (l975),
31.>7 (191S).
10.
1. Eliezer and R. A. Howald, J. Chern. Phys.!i. 3053 097G).
11.
T. l(osugi, Bull. Chem. Soc. JaPdn~. 15 (1972); Kogyo Kagaku 'Zasshi
l!,
170 (197S);
E!,
291 (197S); ~, 114 (1977).
IQ.. 2a89 (l967).
12.
P. J. Ficalora, D. H. Uy, D. W, Huenow, And J. L. Me.rgrave. J. Amer. Cera.m. Soc. .!. 5711 (196S).
13.
W. D. Halstead, Trans. faraday Sl:c.
14.
J. Dubois and J. Millet, C. R. Acad. Sci. 266. 852 (1968),
!!.
:::c
1;;
1'1'1
1'1'1
References fer ~~ill

1. J.A.NAF Thermochemical Tables:
References for K2~i&l

1. A. G. Efimova. and L. N. Gorokhov. Teplofiz. '1'15. :Temp.
(')
1966 (1970).
Dec. 31, 1911; June 30, 1978
K2 0 q S
'~o!'
POTASSIUM SULfATE (K S0lj,)

1
(ALPHA-SETA-LIQUID)
a to
POTASSIUM
SULFATE
(ALPHA-BETA-LIQUID)
T. II>
-------~~-----Cp.
S'
0
100
o~ooo
0 .. 000
18$ 928
119 .. 725
Z6$4~O
Z'3
31.)86
lO .. U6
41 .. 9,56
zoo
'00
31.<ft69
-(G"-H"_vr
IHfUHTE
606 .. 291
If'-Ir..
7 .. 090
.. 34t5 .. 6Z1
-295 .. "98
229 .. "2
16fh911
129.160
c..
l>
"31t5 .. IftU
-3" .. 965
-28~ .. 1t19
-27~ .. 516
101 .. 984
86 .. 019
-351 .. 132
..266 .. 848
72 .. 89'
l>
1l .. O6&
19 .. 911
100.
'0.
46 .. 750
1100
1300
" .. 700
50 .. 6'rO
52 .. 580
13ltZ
lJ4Z
53 .. )90
otorS .. 15()
1400
48 .. 150
l~bO
48..1S0
1600
1100
56.175
56 .. 17~
Z2 ..
-341 .. 109
"31t2 .. 561
-3"'3 .. 283
"3 ...3 .. 620
.....-
26~6n
"]~3 .. 921
92 .. 663
31.2""
91~2U
6if.'WA>
36.021
lCil .. 531
1{'i' .. 661
61.31'4
70 .. 162
1t0 .. 98&
107 .. 3"-6
113."71
71.299
71 .. 299
115.509
HS .. S3l
73.089
76.029
59 .. 187
48 .. 1~O
48 .. 150
"8 .. 1'50
48 .. 150
.ftI .. l!.10
121 .. 938
U" .. 851
UJ.609
110.213
112.()82
78.802
81 .. "26
83.916
56 .. 215
69 .. 011
13 .. 832
es .. '''''''''
68~Z77
2:200
4iI.150
"0150
135.012
13J.212
'"..
"8.1'50
48 .. 1S0
48.150
139 .. oIf12
1"1.461
1;3.4Z7
90.702
92~ 168
94.150
96.65\
96.'986
102 .. 722
lO7 .. s:n
112 .. 352
2fl>CQ
"'8.1'50
o\S .. 150
1<\5.315
1;7.132
10118.88.
150 .. 573
152 .. 206
100.251
101.954i
10) .. 599
105 .. 190
106 .. 730
117 .. 161
lZl .. 98Z
126 .. 797
131 .. 612
136 .. 1t27
leco
1900
2<00
2100
noo
2!)OO
2100
280.0
2900
.000
~a
.. 15"
.. 8 .. 150
..8 .. 150
-3~1.109
-333.160
-32't .. 6)9
-315."&06
INFINITe
129 .. 0\21
35't .. 1'Itit
231 .. 1%
'"n
nz
2" .. 762.
5e.2:08
61.U'
1200
locK,
"'315 .. 231
-]05.5(14
15 .. 358
85.&69
ACt"
-.J4".6Zii&
51"Bn
55.00l
83 .. 312-
Refer 'to the single phase 'tables for the alpha, heta, liquid phases for details.
-lIt5 .. 428
<48,.758
81 .. 8"2
K 2 04 S
3 .. ~OZ
U .. 205
4111 .. '51'5
"'3.91"1
Crystal J beta
Liquid
0 .. 05.
13 .. 812
19.966
't1t.81.0
CryS'tal, alpha
41 .. 956
41.2:35
807
MIl"
J(
41.951
" .. 5'"
itT .. no
000
700
30.
--
as?
aS7 to 13112 l(
Td K
13102 to
1,30239
44 .. 615
<\S .. 7eo
35.2t19
38.1,16
K2 0 4 S
-6 .. 079
-5 5 151
-2 .. 8~8
0 .. 000
"'Z .. 150
!H .. 7't3
59 .. 9"
400
'00
&57
(K2 S04 l
GFW-174.2542
GFW = 1?1i.2SIi2
-3!lo2.1!185
-25 .. 1"0
-24r1t .. 085
62 .. 101
51 .. !H9
-232 .. 093
-217 .. 060
-203~ 790
't6 .. U2
39 .. 671'
46 .. 1"9
-3'9 .. 512
-381.686
-385 .. 686
..8.375
56 .. 595
--... _-.. "' ... "' ........ Hfl rIft'G - - - -.. --
M .. lOl
18 .. 6"7
83 .. ""'2
93 .. 09,
97 .. 907
"'i
:::t
ALPHA-DfTA. lR.ANSn ION -_ .. -
-190 .. 22
.... In.038
29 .. 695
25.19t,
-372 ..\08
-:310 .. 822
"369 .. 2:52
-163 .. 959
"'150 .. 9S2
-U8 .. 09S
-125.296
-112 .. 515
22 .. )95
19 .. "10
-99.933
-87.363
-1".863-62.\26
-50 .051
10.400
8 .. 619
7 .. U'"
5 .. 685
.... 375
-31 .. 126
-Z5.461t
-13.2S0
"1.082
3 .. 111
"'<366.,161
-36".6~1
-lU .. lItO
-361.656-]60.191
-358 .. 14f!1
-351 .. 322
-355.920
-3,,, . ,+3
"'355 .. 190
-351 .. 862
u.on
::D
iI:
31, .. 260
-375 .. 621
-]7.... 009
'"'361 .. 100
:::t
m
iI:
~I"'"
16 .. 161
1"' .. "'12
i!III
12~301
I"'"
!.h
....
2 .. 06}
1 .. 03-4
<0
CO
N
0 .. 082
-0 .. 80"
en
c:
"a
"a
I"'"
"III
fn
m
iI:
"'i
J
~
......
J
JUId: 30. 1978
K2 0 q S
...
!"
CO
CD
......
Co)
=
POlASS I UM
(IDEAL
~....
:'"
if
!4
SU~FATE
GAS)
K20 q S
(K2S0q)
GFW-174.2542
Gnf
(IllEAL GAS)
POTASSIUlt SULPATE ","SO.)
......
CD
ARts
6RA3 = 361,0 :t iI.O kul/llOl

8
11 87.1186 :t 1+.0 eal/(lIIOl K)
15
Ground State Qua.ntua Weicht.,
298 .
:III
III
l1/i.251t2
-2U.3 t 'l.0 )l;e.al./lIlOl
AHt'h8,lS ., -261.5 :I: 1f.0 kul/llOl
K2 04 S
ell
VibNtion.~{re9ue.nciUt S~try, and De.!ije~irAc:i"
T, "
....0..0.
.0.
.0..0.
.00
------~-----Cp"
S'
-(G"-II". .)IT
0 .. 000
0 .. 000 !HFUUTE
n .. 480
65 ~27Z
101 .. 450
.... nl
87 .. 43'
lt"
2:1 .. 602
17 .. 9"
25 .. 987
tn ..
26 .. 051
81."7
III"-r..
-5 ..
:56'
""' .. 211
-2.3'17
0 .. 000
0.'
29 .. Z'tO
81.6,,1
95 5 607
.00
31 ...."2
88 .. "0
2 .. 122
1025'0
90 .. 65'
5 .. '6.1
600
12e960
)'te021
34~ 711
n .. 339
10e~2'9
U)5"2"
118 .. 01.9
12251'09
" .. 11.1
",,652
98 .. 166
100 .. 605
102 .. 950
)6 ..
)2:9 .. .119
l05 .. 191t
)'6 .. 330
1325"70
135.180.
lo1.U7
109 .. 3M
111.],),
11.3 .. 20'
700
1000
1100
lZOO
1300
1400
15000
UDO
n .. ne
on
lfloe5lO
34) .. 691
)6 .. &23
125 .. 190
ue~099
HO .. 635
n" .. 9'.
noo
361 .. 932
31 .. 023
:n .. l00
1"5.2'1
1900
2000
U .. ltJ5
14' .. )8]
37 .. 222
I!U~2'J1
lU> .. lU
111 .. '5.
119 .. '31
121 .. ""5'
2100
2200
00
2,,00
:nella
17 .. 313
:n ~350
37~3iJ3
:n ~411
:n e~31
15) .. 108
.00.
2!:lOO
UOO
2100
2bOO
2900
3000
n .. 5Ut
.noo
n .. 531
3200
:3100
17 .. '4'5
31 .. 557
:n .. 56'
31 .. 57'9
....
.,.
........
....
........
3500
)000
3800
31'$00
.. 200
tt).oo
"500
"'600
4700
37e"60
31e~til
n~"99
37 .. 569
31 .. 3:98
:n e606
37.61"
31 ~621
:n~6Zl
31 .. 633
l"l~015
1"1~n6
1!5~~'''3
156 .. 503
151 .. 093
IS9 .. 6lO
161 .. 0&7
162 .. 501
163 .. 863
1655179
166 .. "'SI
1615681
168 .. 113
170 .. 028
171 .. UO
172 .. 239
113 .. 291
114\ .. 32:1
0 ..
-261 .. 51ollt
..zlt6 .. no
-26'.8'1
-Z61111r.7"
-2" .. 32:1
-2".163
-279 ..
-21'9 .. 0141
un.
-279.068
Z6 .. 531
)0 .. 1"
33 .. 10)
31s4-M
'-1 .. 140
.... ;n .... 75
41" .. 121
"'1 .. 526
52 .. 23Z
-31<111."71
-31".008
S5 .. 9I!t5
-255 .. 755
-251.".
"'2-.. .. 161
"'260."2
u .. ~
9 .. 08'
-251 .. 279
-261.'100
15 ....2
-:n6.:"~
-315 .. '12
-315 .. '31
'1"."1
"'313 .. '''1
-313 .. 09"
".2:41.509
"'235 .. 116
"229.971
"ZZ"' .. 042
"'219 .. 258
.. 2U .. ln
"2Oft.leo
... 1,.. .. ll'6
"IIJ.695
"'112 .. 6"
"161 .. 651J
"150 .. 617
"1.59 .. 75)
"128 .. 8"9
"'U7 .. 969
~9 .. 665
-l1z ... ~n
"107 .. U8
"96.215
122 .. '23
63 .. 3189
124> .. 335
125 .. 691
121 .. 014>
128 .. 288
67 .. 119
"'312.224
"'311 .. 10.
""11.'06
-15 .. 411
...,.... 690
-6J .. '22
129 .. 522
UO .. 111
131 .. 117
13] .. 00]
U4'ts096
135 .. 160
13th
a'"
131 .. 20)
UI.l.!
139 .. 1412
182 .. 520
183 .. "'0
184 .. 12]
)1.666
lU .. 3ftl
U9 .. 0n
1"9 .. 1'9'
18" .. 199
...308 ... 70
-308 .. 660
"'108.lt19
""08 .. 313
"'308 .. 220
21 .. 'IZ)
)2 .. )16
4, .. 0)5
':5
.."5
M .. n!
"':108.14'
-3".US
74 .. 971
15 .. 616
91 .. 062
100 .. 115
1~ .. '"
101 .. 32:)
lU~O'O
115 .. 111
121~IU
151 .. 2..U
"'3108 .. 1.10
96.>5_
-3".19)
-308 .. 310
106 .. 8'"
111 .. 541
"')08 .. "90
UI ..
-'''.134
-309.0~9
"'J09.4+]
-]09 .. '19
I.9,.
n.....5O
149 .. 510
160 .. 1.77
170.161
160~986
-UO .. "H
"':511 .. 1n
III .. ''''
192 .. 251
16" .. 1'5Z
161 .. 519
17.2 .. 215
"'311 .. 9,U
"']12 .. 1"
-3U .. 79l
213 .. 701
Zl4> ...JB
202.913
]7 .. 669
1"' .. 6"
150 .. 508
151 .. .203
5 ...
31.61]
.Z..
)7 .. 616
186 .. 406
181 .. 138
181 .. 156
1151 .. 560
189 .. 251
151 . . .6
152 .. 557
153 .. 216
15' .. 16<\
lM .. 501
116 .. 05)
179 .. 820
183 .. 58'
181 .. 356
191 .. 124
-314 .. 905
U5.242
""16 .. 1"
2<\6 .. 039
256.8S'
267" 707
189~no
155 .. UI
155 .. 1"
15 ... 351
156 .. 9<\1
151 .. 53.
194> .. 193
-:uz.'z;,
...,.
!+lOO
'4\00
5600
1)100
....
.8..
.0. .
:n .. n,
:n .. 6I!1Z
:n ~684
37 .. 611
37 .. 68'
37 .. 692
37 .. '~
31 .. ' "
190 .. ' "

191 .. 25.1
191 .. 191
192 .. 531
21 .. 955
1' .. 08'
16.5""
14 .. 52.1
U .. ,21
10 .. 521
0 .. 105
-0 .. 029
-0 .. 105
1412 .. 163
1"'5 .. '21
1,,' .. 691
153 .. <\56
11~654
M .. " I
53 .. 455
zt.OZ6
25 .. 235
-:51 .. 710
-21 .. 005
-10 .. 309
0 .. )80
11 .. 05)
UI .. 1000
11 .. 6!JI
37.M2
5'
51 .... '"
+26
"" .. M'
"'310 .. l9.
... 309.96"
"'109 .. 6'5
...30' .. 311
"'309 .. 1'01
9 .. 562
9] .. )11
130 .. 176
Il1t .. 638
1"5: .. 2"1
1~6 .. 0It5
1106 .. 126
141 .. 591
8]1 .. 766
6' . ,....
82 .. 01'1
.5 .. ln
U"~4\!32
Un~692
10' .. 014
... .uo !Z
nl~18'
179 .. 9.1
180 .. 846
119 .. 1.'
131."'2
1I~:SZ8
117 .. 260
31~649
5".~
191 .. 661
202 .. "31
206 .. 200
l09 .. 9"
J!oSe 30, 1978
")l1 .. nlJ
-3119 .. 017
"')20.653
-32" .. U7
-'26 .. 5'5
-UI ..512
-3)0 .. 12'1
2.66'
'.TOO
"I .. ' , .
-2 .. 212
+"
""' .. on
-2 .. 1'0
-3 ..
-ft ..
"2
'H
- ' .. 051
e5 ..
-5 .. 9'0
"6 .. \22
-6 .. 1))
"7 .. U'
-7 .. 5"
-7 .. 956
-8 .. 2.98
-1 .. 625
-1 ..
'''0
- ' .. Z41
- ' .. 532
" 11
"'10 .. 0&1
-10.:1<01
-10.592
UI .. "6
"'10 .. 11'
"'11.070
, ""
"'U.519
511 .. "17
-u.,n.
... u.n4
)u .." "
')3
.. +91
"'12.141
...
219.'"
Al
962
~
(1)
[4$8] ",(1)
-11 ....
Bl [1t50)
(1)
1121f
0)
"9
(1)
['''l
(1)
(190] (1)
274 .. .,6
180 .. 95Z
-5),171
"42 .... 31
11'~5'6
n~63'
INFINitE
"')11".020
"ft . '
I n .. !'5
31~,,"
Loclitp
1 .. 196
l .. UO
6 .. 07<\
4 .. 142
3 .. 110
10 .. 152
HO~O"o
119~095
AlII"
"251.219
-2".'01
1' .. 390
22 .. ' "
1" .. 981
141 .. 119
142 .. 1~9
14J .. OOO
175 .. )30
116 .. 307
--
-------~-------
1098
(2)
613
(2)
Point Group D2d

0
0' t: If
0
Bond Distanc . . : S-O;: 1.47 Ii.
K-O::: 2.~S A
0-5-0;: 10'3.117 0
0-1(-0 = 68.610'
6
112
Product of the Homents of Inertia: IAIBIe:= 2.626a x: 10g3 em
Bond Mllea:
(230] (2)
[.'l
(2)
Heat of Formation
The adopted value of the heat of fOrmAtion is based on JA:SAF analyses of the vaporization data given belOit.
Earlier data
on the vaporiution of 1(2S016 is extremely discordant (for a review. see !Q.). Disaociation and other reactiona play an
important role in K2S0~ vaporization (Gee ~SOI; (1.) table).
Torsion-~ffusion studies on the vaporization of K SO" (g) by L.au et a1. (~) shoved an oritics dependencil \othich wu
2
'N!!produeed in tour eeparate runs. Plante et a1. (1) did not obeerve this oritice aize dependenc:e in their effusion study.
obtaining similar total pressures in tvo separate experiments. Calculated dissociation pressures were subtracted in both
studies to obtain K S0 It (g) pressures. Sailar results were obta.ined by EfiJDova and Gorokhov (.P. We have corrected the
2
effusion data of Kosug! ql) for diesociation. The third law heats of sublimation from the three studieS q, !. ~) a.re in
very good agreement indicating silri14r 1(250If(g) pressures. The studies of Lau et a1. (!) and Ef'imova and GOl"Okhov <.!.}
yield second law heats of :!Oublimation' (fro. ~S0lt(c. fI some 5 kca1/mo1 greater than our calculated third law heats.
Lau et &1. (~.> and EfiD'lova and Gorokhov (!) also C:4rried out U56 epec:trometric mea8uZ'ell.enta of tbe 1(2S0,,'" ion intensity
as a function Cof temperature. The second la.., heets of sublimlttion of Lau et ,,1. c,!> obtained in n'O sepaNte masa
spectrometric experiments tend to corrobol'4te their second laW' heat. from the tortiion-effusion measurements. The second law
heats of Efimova and Gorokhov 0) as well &5 that of Fiealora et al. (12) lire more in line with out" tliird law effusion values.
Kosugi (ll) did not observe the - K S0 -+ ion in his D'l&SS spectT'Ometric e~rimente. The appearance potential of K2 SO if + has bee.n
2 14
me.uured as 7.4tO.S eV (!!>. S.!uO.3 eV (,V and 6.0 eV (!).
We have discounted the transpiration experiments of Halstead (13) and Dubois and Millet (14). T'tle calculated third law
AHrO(296 )0 may have an uncertainty of 3 kc:al/mol since the JANAF f;:;e energy functions are pa;;iallY based on the estimated
molecular constants of K.tSO~(g). Our adopted ~lifg is ba.sed on a weighted average of the third law results from q. I. !).
No. of
I5Sb
llHr 29S l<kca1/m.ol)
AHf
(K 2 S0 4 , g)c
~
Method
Reaction"- Rance TIK
Points
call (mol K)
2nd L4w
Jrd L4w
kcallmol
Efimova (.!)
effusion
1171-1331 equation
il.38
814.77
79.0HO.ll
-26L3&.t1.5
L&u et d . (~)
torsion-effusion
1180-1274
37
S.lS
85.36
78.93:1:0.1f5
-261.1i.1:tl.S
-261.62:t:l.5
1166-1322
26
-1. ilHO. 8
77.0310.9 78.7810.1.12
Plante (!)
effusion
A
-261.S7:!:l.O
77 ,8H2.0 78.83:1:0.51
1196-1321
IS
-0.7612.0
Plante(l)
effusion
A
-266.02:1:1.0
7S.7S
74.3B:1:0.1S
Halstead
1180-1340 ::!.quation
L01
effusion
-263.43:1:2 .0
73 , S7:!:/.( .2 69.66:1:0.16
l1t09-IS3a
12
2. 70!2.8
effusion
Kosugi q!)
-262.4 12
78.0 iI.O
Efimova (!.)
mas .. spec
A
1171-1331
-2S6.28:t2.0
814.l2:t2.QZ
1183-121.18
Lau et 41.
Jl1.4SS spec:
A
298
q.>
Lau et aI. (!.)

Ficalora (l!)
aReactions:
mass spec
1180-1314
mass spec:
1080-1230
A) t<2S014{C' e) :::. ~SOi4(g)
b6S '" Mrhe(2nd law)
~ .6Sr;9S0rd 14w)
B) K SO (1)
Il
1
10
8L96:t:O.4Q
-258.4":11.5
79.8 :2.0
-260.6 .tlf
= 1(250If(g)
c 3rd 14w tr.Ht"298 is used to dl!!rivl!! AHf29S0:2S0It' gl i f possible.
Heat Cap"-ci ty and EntroPY

The adopted structure (D
syunetry) is based on the high templ!!rature electron diffraction study of Spiridonov and
2d
Lutosl"Jdn {~), This cymmetry is Bupported by the swl,!u" lW'orlt of Ugarov et d. ,~) on CSZSO tt and the !R and R&M.I\ study of
Atkins and Gingerich (7.' on K S01; and N"2S0I;' The molecule Can be pictured as having a central sulfur atom s.urrounded at the
2
corners of a tetrahedron by four oxygen atoms with bridging Potassium atoms between tiro pairs of oxygens forming two planar
mutually perpendicular 1(02S rings. The sulphate core is fairly rigid while the metal atolIIs undergo large amplitude motions.
The internuclear distances of 1.14 7
for 5-0 and 2.liS
for K-O are from (5) as are the 0-5-0 .a,nd O-K-O angles. The
2
principal IDOl!I.ents of inertia are IA " 15.309 x 10- 39 and IS ;: Ie:; 130.976-x 10- 39 g cm
Atkins 4nd Gingerich (:U have observed the infNN!d .a.nd RAm"''"! spectra of K2 50 14 and Na 2 SO" isola1:ed in oxygen and nitrogen
matrices at 12 1(, Five of the eleven fundamental frequencies were observed in this work. Good agreeJ1!,ent exists between these
observations and the frequencies adopted by Gurvic:h et al. <.~). The two other sulphate-ion group fundamentals Are taken from
the Raman st""dy of Davies and Sandford (!). The low-frequency fundamentals involving the metal atoms are taken from the
infrared study of Be1yaeva et a1. (!). These author. observed the t:pectra of K2 SO ... R.b 2 S0 4 and Cs 2 SO" isolated in Art Kr.
and Xe 1IIa.tricI!S at ".2 K. Uncertainties in the location of the gas phase frequencies MY contriJ:.ute '" cal/(mol 10 to 5 298 ,
~
See ~S04(t) table.
KZOqS
(')
::z::
In
In
!!I)lao
DIPOTASSIUM MONO SULFIDE (1(28)
DIPOTASSIUM
(CRYSTAL)
MONOSULFIDE
_....
~--~--~
Cpo
T, K
..
S'
-(GI)-H"'. .)tr
W-H"_
6Hf
K2 S
(K2S)
GFW-IIO.2S66
l1li1'
Tn! :: 1221 .t 10 K
K2 S
AGI"
Experimental m.easurements le.ading to the heat of formation of 1(2S(C)
..... K.
Source
21 .. 500
21~SOO
0.000
-'O~QOO
-86m 107
ft3~5'H
-90~OO3
-86 .. 686
-85 .. 311
-83 .. S96-
~6 .. 611
.J6 ... S.J9
11 .. 860
4.0
18 .. 480
27 .. 610
32 .. 833
l8.208
0.Q3]
1 .. 850
-9l .. VB
5.0
19~
,H o OZ4-
Z9.566
1 .. 729
-91 ... .$8
100
2l~SOQ
6.0
100
19 m 720
20 .. 350
20 .. "HO
5 .. &70
-92~1JZ6
1.673
)+ .. 231
35.728
37 .. 206
9.739
H .. 963
1 ... 962
-93 .. 055
-106 .. 235
-105 .. 816
lOOO
2' .. 750
HolOO
40 .. 561
+JoM8
46,.'i06
49 .. 020
52 .. 16'9
31 .. 111.
3.1: .. 686
9.0
HOD
56 .. 061
38 .. 149
19 .. 0'''3
.""
020
-Iii .. 785
-19 .. 901
1500
1600
nao
1800
1900
lOaO
n .. 020
-19.2&1
29 .. 790
2+ .. 94621 .. 6S4
-lD.~160
-75 .. 929
-72 .. 650
15 .. 818
-1+0 0 196
-61 .. 501
13 .. <\-11
43 .. 313
4.,.845
29.2"9
-1l"~501J
n~020
6 .... 265
t.(h612
)2.651
-132.54'
3"~O20
68~808
-UO~S88
39~"5S
-128.631
49 .. 005
42.857
34~O20
10.870
12 .. 115
1'\.. 65"
46 .. 275
47.66-2
)6.05'
34 ~ 020
34 .. 020
34 .. 020
16~)99
50 .. 307
5t .. 569
46.2'9
49.661
-U .. 3S1
-42 .. 213
Sabatier U)
Rengade 4l1d Coates.nu C!)
6J .. 1SO
Letoffe et 41.
6.159
"' ... 960
-ll"~61'S
-124.12)
-1.9 .. 161
2~204
-122.77Z
-1l .. 6S5
1. .. 0\92
1 .. 919
1 .. 001
swnmarized below.
AHf
AHsoln K S(c) and K(e); liMn KOH(aq) +

2
(~)
298
kea,lfmo1
-103.4
"ZSCaq)
,..z:c:...
,..-n
-87.3
_92.1 a
"2 S0 Io(1100 H 0) + K S(c) '" 1(2 301j.(601n.) .. "2 S {g)

2
2
Since Sabatier himself has expressed reservations because of impure material .....e eliminate his value and adopt the
average of the other two values,
AHf299(K2S~c)
-I
-90.1:3 }ccal/mol.
::x::
Heat Capa.city 4Ild Entropy
The heat capacity is taken fI'Om the drop calorimetry of Dworkin and Bredig (JBli to 1260 1(, ).
1 ~5"'9
-36 .. 316
-30 .. 481
-24 .. 170
4~
Reaction
The authors! value of -91.ltO.9 kcal/mol is changed by new ll.Hf298 ve-lues for ff S04 (llOG H 0),
2
2
K SO (c) j and H S(g) (~. 2.).
2 Ii
2
1.8 .. "'38
agg---~{-:-~}~----n:~u----{-~-:-~~I------~:~~{----:-}}~;~~i-----~;~-:~t}-----!~;l~f
1400
Unknown
Heat of Formation
11~e50
O ::
t\Hf398.15 = -90 :t ;, kcallmol

AHt O
0 kcal/mol
iiHm :: :;,86 ! 0.011 kcal/mol
S298.15 :: 27. S :t 4 gibbs!lJiOl

Tt ;: 1050 .t 10 K (diffuse lambda transition)
1.0
2.0
GFW = 110.2566
(CRYSTAL)
Between 298 and 820 K. the
:lD
3:
observed enthalpy differences, "T-H298.151 and the constraint of passing through zero at 298.15 K are fit by e linear least
3
&squares technique; C = IS. 99 ... 6. 22xlO- r gibbs/mol (298-820 to. The hee-t capacity in the observed diffuse lambda transition
p
region, 820-1100 K. was adjusted to pI'Operly reproduce the obserlled enthalpies. The sharp heat caplilcity maximum. occurs at
1050 K C) .and !.is. 60 gibbs/mol. From 1100 K to the melting point, 1221 l( '2.), the heat capacity was found to be cons'tant at
314.02 gibbs/mol (.).
o(')
Fl"eeaan (!) hAS estimated S29S(!(2S,c) = 27 gibbs/mol; Voronin <.V also has estimated 27 gibbs/mol.
entropy con!l;tdtlts give 29.0. We adopt S298 (1(2S ,cl = 27.5114 gibbs/mol.
n
,..
Ke.lley's additive
r-
Transition and Melting Data

A crystal
::x::
m
3:
to crys'tal I transition at 1019.6 K with a. heat change of O.OBS kcal/mol has been listed (1..9.) from Bridgman
'll>
(~l).
However, West
found no change in the x-ray powder diffraction p.1.ttcrn over the 299-1073 K range. Although not
definitive because of the lIul';all heat change listed. the drop calorimetric enthalpy measurements of Dworkin .and Bredig () do
not show this transition. Therefore, we do not indicate .any solid state 'transition lilt 1.119.6 K.
The. diffuse: la.mbda transition has been discussed above.
A melting point of 1221 K was determined by thermal analysis (cooling curves) of the K-J<2S system by Dworkin and Bredig
This is considerably higher than earlier values of 1108 Keg) and 1185 1< (.!,l). but it is confirmed by their drop
calorimetric:: measurements (!). A melting point of 122HIO k is 4dop'ted with bHrn :: 3.86.1:0.011 kc"l/rnol ().
(!.).
;!
III
rm
.sn
....
CO
CIO
en
References
1. P. Sabll'tier. AnnIs. Chim. Phys. J Ser. S, ,!!, 5 (1881).
2. E. Rangade and N. Costeanu, Com.pt. rend. 158, 91.i6 (191'4), and BulL Soc. Chim. Fr. ,!!, 717 (l9H).
Co.
..
"U
;,-
'<
!I
n
;,-
and J. Bousquet, J. Chem. Phys. Physicochim. BioI.

and J. H. Letoffe 1 Doctorate Thesis. Universite Claude Bernard-Lyon I ~ 1975.
U.S. Nat. Bur. Stand. Tech. Note 270-3, 1968 .
s.
JANAF Thermochemical Tables: ~SO~(c), 12-31-71, "25(g). 6-30-77.

A. S. Dworkin and M. A. Bredis. J. Phys. Chem. !!, 1277 (1968).
A. S. Dworkin And K. A. Bred-i,. J. Phys. Chem. 21. 7614 (1967).
6.
..
lID
7.
;i
::D
g.
lID
:""
..i
<
0
J. i'!. Letoffe, R. D. Joly. J. Thourey, G.
R. D. Freeman, Oklahoma State University, Department of

G. r. Voronin. RU88. J. Phya. Chao
~,
Chemistry~
c:
.!!,
1.127 (9711),
rm
m
z:
-I
Research Foundation Report No. 60, 1962 .
1717 (1970).
12
n.
O. l(ubaschevaki, E. LL. Eva.ruB, and C. B. Alcock, "Metallurgical Thermochemistry,'! Lith ed., Perg&zon Press, Oxford. 1967.
H.
J. Goubeau t H. Kolb, and H. G.
Kral1~
"V
"V
3:
U.S. N.t. Bur. St&nd. eire. SOD, 1952.

P. W. Bridgman, Proc. Am. Acad. Arts Sci.
C. D. Wast, Z. Krist. !!., 97 ClUIf).
U.
Perachon~
3.
g,
53 (1915).
Z. Anorg. AUgm. ChilUlJl..
ill.
itS (lSa8).
...
:-
:'"
Uarcb 31. 1978
K2 S
j.o)
...
~
en
10
III
N
l
n
DIPOTASSIUM KOHOSULFIDE (~S)
GfW ,.. 110.2566
(LIQUID)
:r
DIPOTASSIUM
::D
( l l QUI D)
J
<
"!
T,
II(
lloNOSUlFIDE
GFW-llO,2566
------~-----Cp'
S"
-iC'-Ir..lII'
--
11"'-11'"_
AlII"
0
100
~cr
.J3~
141
:u .. n!
0 .. 000
-82 .. 8n
-81 .. 385
59 .. 656
'00
<0.
50.
ll .. 8160
18 .. 480
19 .. 100
:U .. 8151
19 .. 0Jlt
4) .. 265
13.1"""
o.. on
)\ .. 4049
:n .. 806
1 .. 850
) .. 72'9
-112 .. 820
-u .. lJO
-85 .. 275
-81 .. US
-80 .. 624
-19 .. 5.H
S9 .. 281
" .. OSI
34 .. 160)
0\-'.. 802
.n .. )SZ
Z3 .. 5J1
)8 8 921
40 .. 41.2
41 .. 978
43 .. 451
1.2 .. 090
llt .. 50)
-U .. 6OU
-85.11112
-99.0n
-91.566
-18 .. J46
49 .. 81'9
52 .. M6
S5 .. 4iZ
51 .. 954
!ii .. 670
1 .. 61)
9.739
liJIOO
19.720
20a150
20 .. nO
24 .. 130
24 .. 110
HDD
naUD
60 .. 254
"
1400
lS00
24 .. l)O
"6'f~.. on
1)8
16000
2'" ~ 1)0
24.130
2lt .. llQ
2"' .. 13Q
24 .. UO
69 .. ltJ'
2100
2400
.ZSOO
24 .. 1)0
Zlt"UO
24 .. 130
24 .. UO
24 .. 110.
75 .. 157
76 .. 980
?BeQU
19 .. 01'9
eO .. .)64
26QO
2700
24 .. 110
24 .. 130
IH .. QU
zeOO
24 .. 130
24 .. UO
2111> .. lJD
roo
.CO
-77
. 0'.
-77 .. 091
- ' ... 0)6
-7 .... 371
-U .. 712
16 .. 916
-llS .. J40
-61 .. 057
48 .. 820
24 .. 155
'50,,026
26 .. 568
-132"'\>1.9
e
-Ul " .
-U: .. J98
-4lel6l
51 .. 182
52 .. 2'91
53*356
Sit .. 1l9
55 .. )63
2 ... 981
-UQ .. Uf
U .. )9~
:n .. 801
16... 2.20
J8 .. 631
-.1.29 .. 509
-lZ' .. 5U
-127 .. 519
-126 .. 61 'l
-)6 .. 9I11lt
-]i .. Ult
-Z5e".I.'
-.1.9 .. 114
-14 .. 060
56,,311
41 .. 041-6
U .....S9
U .. 172
.... 2n
50 .. 691
-lZ5 .. 660
-Ut .. '109
-123 .. 1U
-U2 .. IZl
-Ula.U
-8 .. 457
-2.'96
2 .. 617
8.092
lJ.5Z7
'U .. 1U
55 .. 524
!H .. 'UJ'
.0 .. )50
fill .. 161
-llO.no
.. 876
}i:~- ---it:{{g-----:1~}~; ----~:~!~- ------il;IU---~{~-;-:-};}- ----~;~~::i-
UOo
1300
1<;00
VQO
2100
nOo
,.oo
1900
24.130
10 .. 15'
1Z .. 11a
U .. lt"'2
74 .. 680
51~22'
53 .. 101
58 .. '960
59 .. 185
8],,",'
60 .. SU
61 .. )51
62 .. 107
62 .. lIIn
84 .. 0\64
6<3.'54)
lle9l1
82 .. 199
-UQ,,059
-119 .. 1.63
-11 .... 279
-117 .. 410
by adding AHm and the difference between
0.04 ked/mol
(Hhn -
K2 S
"290) for the
and liquid.

The heat capacity was derived froID drop c.aloraen-ic enthalpy aeasurementa by Dworkin and Bredig
17 .. 850
...
(!>
j;
....,iKp
lO.
.f'J
Mim0 ,.. 3.86
Heat of FOl"lll4t:ion
Mlf2U(K'2S,t) is obtAined frol'll that of the crystal
Crylltal
Po
zoo
.MIf'~98.1S :;: [_82.817) kcal/llOl
S29f1.lS ,.. [33.7111) gibbs/llOl

Tm :: 1121 j: 10 l(
K2 S
0, 2 S 1
Z....
oa.,
Zl .. 060
11 .. 059
constant at 2'*.13 gibbs/mol
OYer
the range
IIlfh'lSured.
(!,
1221-1260 K) oSnd is
A glU8 transition temperature is assumed at 820 K with Cp ,.. 24.13 above
this temperature and Cp equal to that of the crystal below this temperature.
The entropy is obtained in a Ihnner similar to that for the heat of formation.
~
1.
JANAF TherilllOChemical Tables:
2.
K1S(C), 3-31-7B.
A. S. Dworkin a.nd H. A. Bredig. J. Phys. CheDl.
!!,
1211 (1968).
15.6Fl
U .. ],U
-----t~;~t~
1.6U
A ..
i.'
5o.on
~ .. OO8
) .. 086
l ..
1 .. 5)6
i'.
n
::x:
-l .. UZ
:;I'ft
U .. 9,z'ill
-1 .. 591
I'ft
24.288
Z9o.61S
H.9U
40 .. 114
-1 ~9f.6
0 .. 180
O.. l81
-O .. ~49
-CoO})1
-4
-Z .. lll
-Z .. Ul
-Z .. 92J
Hucb 31. 197'
)10
r-
K2 S
KRYPTON. MONATOMIC (lC;r)
KRYPTONI
MONATOMIC
(REFERENCE
STATE
( KR )
T."K
..
0
100
200
S"
:) .. 000
33.764
11.201
lNFIN!T"
-l.ItSl
43~ft08
-059801\
3'j .. 6"5
-Q ..
39 .. l91
0.000
3tO
4 .. 96t'1
4.966
4.90ij
J9.l22
teO.651
"l .. 159
39 .. 19l
39 .. 386
39 .. 754
115009
0.506
l.GOl
!J.OOO
0 .. 000
1l .. 000
0 .. 000
0.000
O~OOO
0.000
0 .. 000
600
4.Q6d
4.96d
4Z.b65
43.431
44.094
44.680
+:; .. 203
40 .. 166
40 .. H9
40 .. 978
Itl .. 357
15500
1 .. 996
2.493
2 .. 99Q
-U~7U
3~.Jjl
0.000
O,.OuO
0.000
0,.000
0 .. 000
0.000
0.000
0.000
0.000
0 .. 000
.,.5.677
42 .. 05542 .. 315
42 .. 607d
J.964
0.000
4~480
o~ooo
O~GOO
42 .. 965
4.';11
S.414-
0 .. 000
It3e.l37
5 .. '911
D~QOO
0.000
0.000
0.000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
4]. .. 49c.
6~",e.8
0.000
41 .. I",Z
-43e'He
"'4eZ03
44 e 419
OmOOO
6 .. 964
1 .. '1>61
1 .. 'li58
8.4S5
o~ooo
0.000
0 .. 000
0 .. 000
0 .. 000
0$000
.,4 .. 62b
",4 e &Z;;
45 .. 011
45.201
-45 .. 380
8 .. 'f52
9$,,"'8
95945
1 11 .. HZ
10.939
..... 000
'00
.00
4.~6do
J')(:O
4>.961:1
HOO
1200
\JOG
1400
1';)00
4.9&6
4~ S68
.... 96d
4~96a
4.91btr.
"'5968
459lbd
1100
4.'016&
47 .. 538
41.d]9
1801)
4.968
4 .. '11b-d
45'0166
48 .. 392
'tJ .. I.o~7
2100
24UO
2><.
Z6GO
Z700
21)00
4.Soo
4.96S
45960
4.968
4.9608
"9.120
49.3-41
4'i .. 5S2
"''>II .. 15S
4 .. "'6~
~l~l}4
3600
liOU
31100
3'100
4.968
4.1ii61J
4 .. 968
4d6d
4.968
4000
4100
't .. %d
4.'i68
'<
4300
-\400
4500
4 .. 968
4.968
4.9&8
n
::r
4600
4 .. 968
4.968
4 .. 'iIbS
4t> .....6H
4.966
4100
4800
4'iDO
.'HJOO
II
SH,O
5200
CI
5400
5S00
~BOO
5600
S700
SdOO
5900
6000
4~ 968
4.964
4.968
4 .. 968
4.96d
4 .. 968
4 .. 9611
4.968
4a968
4 .. 968
9ll
15.4.1.0
0 .. Mil
o~ooo
0.000
1.5~901
G~OOO
0.000
(hal)O
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
0 .. 01l0
0 .. 0<10
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 ... 000
0 .. 000
0 .. 000
0.000
0 .. 000
O.. QOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o... OQO
0 .. 000
0.000
0 .. 000
0 .. 01l0
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 ... 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
14~
,ftl .. CIlO
16~401t
,ft7~135
16 .. 900
51 ... 815
,ftl ~257
17~J91
0 .. 0(,10
0 .. 000
0.000
96"-
-47 .. H6
47 e 492
l1c894
O.lluO
Us}91
0 .. 000
U .. US
19.364
o~ooo
5Z.2.13
47 .. 606
52 .. 333
-111 .. 111
52 .. 4-119
1t1 .. iB2c.
19~81U
52 .. 5b~
4,7 .. 932.
52.675
"8eOle.
20.H8
10 .. U5
52~784
48 .. 138
48 ..
-\8 .. 33e.
48 .. 4)3
22 .. 162
48 .. '21
ZJ~Hq
48 .. 019
Uell0
48 .. 800
48 .. 887
46 .. 91)
2,3 .. 655
5l ... 8B
5l.996
53 .. 098
Hol99
5J .. 291
5l~394
53 .. 488
5] .. 581
53 .. 612
2.*
<li'9~OS8
OsOOO
0 .. 000
0 .. 000
0.01)0
0 .. 000
0.000
14~41b
5l ... 567
51 .. 10)
5Z .. ~90
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
lls<;:ZO
:)1 ...
1) .. 000
Q~(hlO
1Z.'i'26
1),,423
O~QOQ
2l~Hl
21~.a68
2l .. 365-
201\ .. 352:
2"' .. 14'
25 .. 346
2S~
841
53.762
5].1150
49 .. 1<H
H .. 916
1t9 .. 223
26 .. 339
26 .. 816
27 .. ]3)
54 .. 021
54 .. 104
"'9G30-\
49G'83
21 .. 530
.z1 .. 121
0 .. 000
O~OO\l
O~OOO
o.. o~o
liM!; "' 0 kcalhaol

l!.Hf2ge .1S
:1
0
0.005 gibbs/lItOl
:r
KR
0 kcalll'l$Ol
Electronic Levels: and Quantum Weights

state
IS:;-
-1
f..i~
,.:z
,.
&i
1
Co.
Heat of Forlll4tion
Zero by definition.
."
ooo
11 .. 000
0.000
0.000
.. 6e3H
"'6 .. 47646 .. 615
<li6e 1S0
"'6 .. &82-
51~"27
t) ..
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
50 .. 824
~'l .. 982
5l .. zu
0 .. 000
0 .. 000
0 .....
O~OJO
4.960
4.i6S
4.'1168-
0 .. 000
.J~OOO
:HCO
3200
3300
1/,00
1500
4.960
0 .. 000
Be436
ll .. 932
126429
-'15 .. 118
o~ooo
0 .. 000

S298.15 :; 39.191
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O.OJO
\) .. 000
0.0.10
ItS .. el'i
46 .. 035
46 .. 181
~e661
,J~QOO
O~OOO
0 .. 000
0 .. 000
~1).Ha
50 .c.92
Q .. Q()O
o~ooo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0_000
0 .. 000
"f5 .. 5Sl
~ZOO
:'
Z
4a. .. 8tJ9
4:,1 .. 950
50e1l7
3000
P
...~
-\d .. l.,B
ua
4 .. 90d
4 .,,6d
4.968
4.96S
4.96c1
NOO
III
4b.1Q9
46.S06
40.d75
' l .. ZlY
1~C(j
ZlOO
:xl
IAaKp
39 .. 191
nco
~G"
4.%6
4.966
19CC
2JOO
II
.utI"
no
,."::r
H"-w..
Cp.
GFW '" 93.80
Ideal Gas
Ttl" :; 115.78 K
Tb '" 119.80 K
_mm
__
-(G"-H"_)(I"
GFW-83.80
0.000
0.000
(j.DOO
0.0,)0
.00
500
c...
GAS)
0.000
4~':ilba
o to 6000 K
KR
IDE A L
-------~mm----
(REFERJ;NCE STATE - IDEAL GAS)
::a::
Information on the electronic energy levels and quantum weights is tAken from. Hoore Q). All predicted levels have; been
observed. for n:;1+ but abOve that many predicted levels are missing. Our calculations indicate that any I'easonable methOd of
filling in these missing levels a.nd cutting off the sUIIll!Id.tion in the p.!t"tition function (r) has no effect on the thermo-
:D
dynamic properties to 6000 K. This is \.U1doub'tedly a result of the high energy of these levels; the first excited level is
l
nearly 80,000 cm- above'! the ground state. Therefore, we list the ground state only. Extension to higher temperatures may
require considerolltion of excited states and utiliza:tion of proper fill and cutoff procedures (,V.
The thermodynamic functions at 298.15 1( are in agreement with recent CODATA reco1lUD.endations (,!,. The tables agree
within the estimated tmcertainty with those by Hultgren et &1. (!!) and Hilsenrath et a!. (~). The estiJllated uncertainty is
due to llncertainties in the. gram formula. weight and fundamental constants which are based on the 1971 s<::ale (~) and the 1913
values (1..), respectively.
~
The triple point (l'tr) and boiling point (T b ) are taken from Hultgren et Ill. (!!). These values shOuld prove reasonably
accur4te, although they have, not been evaluated by the present authors. and are furnished for the convenience of the reader. As
ft result of the low values of Ttl' and To the reference atate for krypton is chosen "to b~ the id!!al gas a.t all temperatures down
to 0 K. This may differ from the choice of other authors. The tables of Hultgren (~), among others, use appropriat.e condensed
sta.tes of krypton as reference states and will differ from the present work at low temp4:1ratures.
~
1.
C. E. Moore, U. S. Natl. Bur. Std., Circ. 467, Vol. II, 1952.
2.
3.
!IIi:
::a::
m
!IIi:
(;
,.
;!
....
IB....
J. R. Downey, Jr., Dow ChemiCAl Co., Thll!!.rmal Research, to be published, 1977.

ICSU-CODATA Tu'k G:t'Oup. J. Chem. Thermodynamics, !. 331 (1972).
:I
N
c:
~.
R. Hul'tgren. P. D. Desai, D. T. }tawldns, H. Gleiser. K. K. Kelley, and D. D. Wagman, "Selected Values of the Thermodynamic
Properties of the Elements", Ameriean Society for Metals, Metals Pll!.rk, Ohio, 1973.
S.
6.
J. Hilsenrath. C,G. Messina, and W. H. Evans, AI'WL-TDR-64-1I1+ (AD60S163). 19611.
7.
E. R. Cohen and 9. N. Taylor, J. Phys. Chem. Ref. IJata ,i, 663 (1973),
IUPAC. Pure Appl. Chem
en
"D
"D
....
m
.!Q... 639 (1972).
!IIi:
:z
~
0 .. 000
0 .. 000
Kareh 31. 1977
KR
,!AI
...
CD
::t
II)
CD
f-
J
~
...."'"
if
!IJ
....
KRYPTON UHIPOSITII{ ION (I(r+)
KRYPTON
( IDE A l
UNIPOSITIVE
GAS)
(K
ION
KR+
R +)
GFW ;: 83.79945
(IDEAL GAS)
Ground State Configuration 2P3/2
AHfo
She.ls ;. 1f1.91f6 .t Q.005 ,ihba/mol
.tJif~98 .15
:II:
322.839 s: 0.006 kca.1lBaol K R +

= 32 11 .320 :t 0.006 kealllllol
GFII-S3, 799QS
Electronic: Leveb and QuantWII Weights
T,"K
~--.....---Cp
S"
-(C"-H". ./IT
--------~-------II"'-r..
MIt'
IWt'
-l.'Ul
:122 .. 8.39
State
LooKt>
'.0
P1l2
4 .. 946
<111. .. 946
H .. 946
0..000
32"~310
lZz .. oU
-236 8 0n
0 .. 009
4 .. 961$
H.Ul
400
SOD
4 .. 968
4.966
44~~H4
"l.i'Up
42.141
-4Z .. 5Q'
0.5106
1 .. 003
324 .. 129
324 .. 826
J2S .. lll
321 .. 991
32t .. H5
120.. .167
-U" .. 571
-175.%3
-1]9.. 9"
60.
7.0
8.0
900
1000
4.968
" .. 970
4.914
4.982
.... "'94
45.420
402.92t
1.. 500
J25~8l0
319 .. 089
3l1 .. 928
-UlhZ21
-99 .. 2t1O
-16 .. 516
-16 .. 519
-68 .. 6]'5
1100
5.012
S.IlH
!i-.060
S"OIi'l
"DO
1300
1"",00
ISLO
5 .. 120
1600
5 .. 152
17CO
5 .. 18"
1800
1900
2000
5o .. 2l5
5 .. 24S
5 .. 27)
4).406
""6~ 186
H .. :U4I
1 .. 991
l260~Jl7
'b.e50
41 .. 436
0\1 .. 962
It:l..l33
2~","94
""' .. 112
.4-.
. 4H
2 .. 991
3.490
326 .. 11.4>
J21 .. 311
321 .. 810
~4.8H
45 .. 1,32
"~ .. l79
"''1 . 655
45 .. 4:n
).9'90
4 .. 419)
4 .. 997
50 .. 001
45.72)
it5 .. 9'91
5.505
6 .. 015
50 .. 339
50.652
50 .. 949
51 .. 2]2
5J. .. 502
It(h2S8
U .. 50e
46 .. Hb
"6 .. 9lS
47 .. 195
6 .. 529
' .. 0~5
330 .. MB
3:H~US
]05 .. 029
30) .. 401
a.. ca8
331 ... 585
]01 .. 141
3l2~40a
300 .. 052
291.315
51 .. 140
:.7 .. 406
5 .. 299
S .. sH
5 .. 3"
5" 364
5 .. 391
52.412
2600
5.3950
S2~
2700
ldDa
5 .. 408
lOOO
S .. itU
5 .. 427
5 .. 433
:)2.001
52 .. 2441
01\8 .. 351
48.529
ll~
5l~4'93
48 .. 658
49 .. 0U~
Shue
54 .. 359
514 .. ~H6
5".670
541 .. 619
541 .. 96"
55 .. 106
5 .. 431
$ .. 42J
13)~'t62
902:
H .. l06
51 .. 303
52 .. 691
5 .. 446
40CO
,532 .. 930\
9 .. 143
') .. 674
33'5 .. 063
$ .. 446
4100
0\200
HOD
8 .. 614
10 .. 74]
5 .. 4"6
5 .. 41\2
3lQ~335
10 .. 207
3600
HOD
)800
3900
$.43'1
~ .. 415
312~6S1
111 .. 205
309 .. 717
329 .. 317
329~ ElZS
47 .. 1$06
"\1 .. 996
48 .. 179
5 .. 439
5.443
5 .. 444
Ueue
7 .. 5f:S
328 .. 310
3Zd .. 8U
))35994
3341 .. 527
3100
HOO
HOD
HOG
3500
5 .. 1,01\>5
3U .. OSl
43 .. '<138
4d~ d15
2100
2200
2300
ZoKO
2500
Z9CO
)U .. 696
]15 .. <\01
5] .. 856
54 .. 0,29
54 .. 196
48 .. 69(:0
H.2ao
819
12 .. JS9
12 .. 9100
13 .. 442
13 .. 986
nS~600
334)~118
3160 .. 6'"
337 .. 220
331 .. 762
138 .. 306
301 .. 191
306 .. 6ll
296 .. 592
294 .. 1J24
293 .. 032
291 .. 21 f
289 .. 119
-62 .. 11 1
-56.11171
-52 .. 067
- .. a.. 110
-4ft .. 61S
-'111 .. 664
-)9 .. 004
-36 .. 6)6
-34 .. 5U
-)Z.600
-30.866
-29 .. 218
-21 ... 8"
-26 .. !H9
-25 .. 291
-l.b .. 2U
-U .. 702
-15 .. 170
E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data. 1. 663 (1973).

JANAF TherlllOchemieal Tables: Kr(r). 3-31-17; e-Cr), 3-31-77.
-1l .. 4U
-1.6 .. 855
5.
6.
7.
C. E. Moore, U. S. NatI. Sur. Std. eirc. 1l.67, Vol. XI, 1952.

J. R. Downey, Jr., Dow Chemical Co., Thermal Research, to be published, 1977.
J. W. Green, D. E. Poland, and J. L. Hargrave, ARL-191~ 1961J. Hilsenrath. C. G. Messina, and W. H. Evans, AFWL TDR-61.!-1.!1+ (AJ)506163), 1961i.
34Z .. 116
'","2 .. 660
M3 .. l04
343 .. 747
265 .. 835
263 .. 766
261 .. 681
259 .. 584
3401\~290
257 .. 474
255 .. 3S1
-13 .. 72<41
-1.3 .. 281
253 .. 214
-12 .. 810
50 .. 386
19 .. 91.1
20 .. 514>
21 .. 051
21. .. 598
S,,'U2
55 .. 508
55 .. 616
S .. H6
'hitU
5~ .. 160
'S .. d8l
50 .. 962
22 .. 140
341,..834
.)4'5 .. 311
Yt5 .. 9U
)46 .. 459
0\600
HOO
41100
5 .. 405
' .. lW
5 .. 393
S6~OfJl
5 .. )87
S6.)1tZ
56 .. 451
51 .. 070
51 .. 176
51 .. 281
51 .. 3831
51 .. 483
22 .. 681.
56 .. 117
56 .. 231
4900
5000
2 .... 8]8
149~151
'5100
5200
SlOG
5'.00
5S00
5.375
5 .. 369
5 .. 362
!U~551
51 .. 581
]49 .. 6%
S6 .. 661
51, .. 678
51 .. 113
-10 .. 100
-t .. lll
5ol~e"
26 .. 985
150 .. 170
1Sl.l0S
235 .. 6&7
213 .. 447
2)1.196
5 .. )56
5 .. 350
56 .. 164
~6 .. .864
S6 .. 9ft2
25 .. 376
25 .. 91.3
26 .. 450
U6 .. 935
-9 .. 265
51 .. 9508
27 .. 521
351.&4Q
226 .. 662
-9,,001
156>00
5 .. )44
5 .. Hl
57 .. L53
57 .. 311
28 .. 055
28 .. 589
29 .. 123
29 .. 656
352&315
352.'109
353 .. 443
353&'#16
6000
5 .. 331
5 .. 325
5 .. 319
52.0"&
S2 .. U7
52 .. 224
52.:UO
57 .. <\26
52s39S
30 .. 188
3S" .. S07
224 .. Jal
222: .. 092
2l 9 .. 193
211 .. 414
215.1650
-1 .. 757
5100
."".
"00
5 .. 381
~n~058
57~246
2l~221
251. .. 064
-U~410
248 .. 901
-12 .. 00
141&000
246 .. 121
341 .. 5. .
244 .. 542
-U .. 7Z2
-11 .. 311
-11 .. 0)4
-10 .. UO
-10 .. ),99
23 .. 160
]48 .. 030
242 .. 34-5
Z~300
3<\a~'2Q
240 .. 131
237 .. 917
)SO~Z33
)10
-9 .. S3]
-8 .. 515
-1 .. 282
-8 .. 05.
-l .. e:n
Karclt ll. 1977
KR +
::I:
-U~183
,UOD
l;;
within the
-1"'~664
50 .. 506
50 .. 624
50.739
50 .. 852
"'''00
(2)
limits of the uncertainty.
Bo.
261 .. 888
55 .. 377
of proper fill and cut off procedures (S).

The thermodynamic functions ~ported. here agree with those by Green et alo (.) and Hilsenrath et al.
2.
3.
~Q27
5S .. Z43
(to SOOO K) we list only the ground state and the 2Pl12 state., with the energy of the latte.r state taken f~ a more recent
-U.l~3
Hl .. S10
is derived from ll.HfO using auxiliary JANAF
study by Moore C]). The reported uncertainty in S298 is duet to uncertainties in the gram formula wlI!ight and fund4l1lental
cons'tants. Extension of these calculations above 5000 K may require consideration of the higher excited states .snd utilization
-19 .. 593
-11 .. 8"
341
11 .. 196
16 .. 3"0
18 .. a84
19 .. ue
lIHf~9B
This is a result of the high energy of all levels other than the-ground state and the 2P1l2 leyel. the next lOllfest level is
l
over 109,000 cm- above the ground state. Sil1ce inclusion of these upper levels has no effect en the thermodynalJaic functions
C. C. Hoore, NSRDS-NBS-34, 1970.
l1~ZSl
50 .. 009
5Q.lltl
50.263
The ...alue of
The information on electronic energy levels and quantUIJI weights by Hoore (~) is incomplete beC:,J,use many theoretically
predicted levels have not been observed. Our calculations indicate that any reasonable method of filling in these lrissing
levels and cutting off the sUDllllation in the partition function (5) has no effect on the thermodyn.s.mic: functions to 6000 1<.
References
1.6 .. 162
16 .. '01
340~46Z
in the ionization limit is estisaated to be 12 em-I which corresponds
271 .. 9Zl
215 .. 950
27) .. 959
271.952
269 .. 928
'lI9.871:1
The. uncertainty
to an uncertainty of to.005 kc.al/lliol in the he:o!!It of formation.

data c,!).
-2J. .. ZH
318 .. 148
339 .. )9)
339 .. 938
14~ 529
15 .. 073
The ionization limit of neutral krypton U12914.S em-I} reported by Hoore (1) is adopted as 6Hf foJ.' Ne+(g). The ion iO
Z4tion limit is converted from era-I to kealllllOl using the faetor t 1 cm- 1 ::: 2.85g1~j:l1 x 10- 3 kC41/ll.o1, which is derived fI'OJl the
latest CODAtA fund.w.ental constants (1)'
-24 .. 168
-23.121
-U .. l4G
15 .. 618
49 .. l69
49 .. 316
49 .... 63
49.605
49 .. 1"\3
5371. 00
Heat: of Fonnation
Z87 .. Sl8
2e1S .. 639
283 .. 139
281.819
219 .. 881
-20 .. )89
IIi
~P3/2
'00
200
lO.
-1
!;,i~
(CRSTALl
LITHIUM NITRIDE (LisN)
LITHIUM
NITRIDE
(CRYSTAL)
Mifo
L I 3"
(LI3NI
GFW ::: 34.8297
Si9a.1S = 14.96 t. 0.03 cd/(roo! 1<)

'I'm ::: 1086 K
GFW-H.8297
= -37.66 to. 3 ked/mol
llHf298.lS = -39.33
j:
0.26 ked/mol
II 3 N
Heat of Formation
..
T. III:
.0.
lO.
600
700
800
900
1000
---~-.--
Cp.
0 .. 000
5 .. 30r
U .. 245
S"
0 .. 000
l~Hl
11 .. 9'9
1 .. 101
14 .. '60
18 .. 055
20 .. 111
15 .. 072
2) .. 169
25 .. 4.)7
27.62429 .. 127
) l .. l . '
:n .. '"
-lGo-R"_lfI'
Ireoi/aooI
11'"-11"_
AlII"
-n .. 659
LasK.
-2 .. '10
-2 .. 501
-1 .. 554
0.000
-39 .. UO
-31 . ,0'
-)1 .. 65'
-35 .. 9'5
-U .. 500
-10 .. n1
UIF(NHe
6'6
'6 .. 607
22 .. 5J1
14 .. 960
15 .. 706
o.on
-)9 .. 336
-)0 .. 695
22 .. 361
-11.189
1..9'.
-39 .. 5n
17 .. 1"
4 .. 11.
30.001
)4.. 011
17 .. 914
U .. n l
" .. 919
18 .. 969
20 .. 141
22: ..
24 .. 621
26 .. 491
6 .. 6.9
9 .. 213
12 .. 141
ISDZ.l5
18 .. 4.1
-0\1 .. ""
-oftZ.OU
-'tU .. 8U
-41 .. 4'2
-40 .. 00
-40,.015
.... us
51."7
,,,.soo
21 .. )2)
20 .. 615
25 .. 575
b.GI"
lllFlNlTlE
27 .. 4M
16 .. HI.
14 .. 960
n.
-21 .. 171.
-24 .. 561
-Zl~or..9
re ..
15 .. 173
10 .. 138
-U.S84
-14 .. 141
-10 .. 762
-7 .. 46)
1 .. 614
5 .. 490
3 .. 16)
2 .. 611
1 .. 6)1
-~ .. 24
-1 .. 141'
1 .. 156
0.8.5
0 .. 209
-O .. 1l2
- - - - - - __ ~ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ D_D _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
HOO
1200
1300
]5.5)1
1l .1U
39.000
JO~U9
21 .. 951
-19.010
25~5M-
-)7.8)1
31 .. 1"
29 .. 4-10
-)6".79
The adopted heat of forma.tion for LiSN(c) is derived from the solution calorimetric study of O'Hare and Johnson (!.).
reported values have been Nevi sed by Osborne and Flotow (V to correct: for the current atom.ic weight of lithium to give
b1if
The
298 = -39.33:1:0.25 kcal/mo1. This uncertainty is derived fl"'<)l'n the experimental stud.ies.
Previous studies on the mea:surernent of the heat of reaction of lithium with nit:roge.n (:!) and the heat: of solution of
aHfZs
Li3N in water (~.> are cu.rrently thought to be less reliable q). Both these studies (!. !!.) yielded
values of approxi8
fM.'tely
kcal/moL Yonco et a1. (.) studied the solubilit:y of ni"trogen in liquid lithium. (11.68-714 10 and the equilibrium
-Ii'
pressure of nitrogen over solid Li3N (933-1051 10.
A second and third law analysis of their reported lIGfO(T) values supports
our adopted S'298 value. to within 0.1 calf(mo1 K), but suggests a third law
6Hfhe
value which is more positive by roughly
1.5 kcallmol than our adopted value. Emf measurements (823-973 10 of Bonomi e't a1. (~) gave /lGfO{T) values which are also
more positive than our adopted values by roughly 2 kcal/mol at 900 1<. These are suspect since Li g N Cl g may be involved in
2
the reaction (~). A second and third law analysis of th.is l.!t.tter data suggests a S29S value which is 1.8 cal/(mol K) BUtAller
than our adopted VAlue and 4 third law taf 29B value which is more positive by 2 kcal/mol than our adopted value. The S299
discrepancy is very difficult to reconcile without a. unreasonable change in the heat: capacity values.
Heat Capa.ci ty and Entropy
The thel"lElal functions adopted are those tabulated by Osborne and Flotow (3,).
of a well characterized sample of Li3N between S and 3S0 1<.
They used the results of Satoh
(V.
ice calorimetric data from
nomials over selected overlapping temperature intervals. This fitting procedure gave an S298 identical to that reported by
Osborne and Flotow (!.). The ice calorimetric data of Satoh (1) 8r'1! not extensive enough to reliably define t:he entire hea.t
capacity dependence fl"Qm 350 to 1086 K. however the three data prints at 373 K. 57B 1<, and 773 K are sufficient to define a
reasonable temperature dependence.
~
P. A. G. O'Hare and G. K. Johnson. J. Chem. Thermodynamics
2.
D. W. Osborne and H. E. Flotow, J. CheJD.. Thermodyno.mies
3.
A. Guntz, Compt. rend. 123, 995 (1896).
!.J..
!!.
I.
'TI
-i
::x::
1'1'1
!II:
o(')
::x::
1'1'1
!II:
~r
;:m
13 (1975).
675 (1978).
B. NeUl"lk1M. C. KrOger, and H. Z. Haebler. Anorg. AUg. Chem. 20!.J., 81 (1932).
!l,
::u
These authors determined the heat capa.city
273 to 773 K. to extll!!.nd the heat capacity results to 773 K and then extrapolate to 10S6 K, the melting point of Li3N '10 ~).
As a check, the low temperature experimental heat capacity values sre smoothed by fitting the data with orthogonal poly-
1.
,..
,..
c:..
S.
R. H. Yonco. E. Veleckis, and Y. A. Maroni, Nuc1. Hat.
6.
A. Bonomi. H. Hadate. and C. Gentaz. "Proceedings 'Of the International Symposhun on Holten Salts." J. P. Petn$ler, ed .
317 (1915).
7.
Electrochemical Society. Prince'ton. N. J., Hay. 1961, pp 78-92.

S. Satoh. lnst. Phys. Chem. Res. Sci. Papers (Toyko) ll. 182 (1939).
...a.
I:
II\)
,..
(I)
"V
c:
-a
r
1'1'1
!II:
1'1'1
!i
J
t......
n.c:.
31. 1960;
s.,t.
JO. 1966; 1Im:c:b 31.
un
II 3 H
jsII
...
.
~
co
CO
CI
I"
')
GFW :: 56.365
(CRYSTAL)
MAGNESIUM HONOSULFIDE (HgS)
I"
i
D
It.
MAGNESIUM
c:::
i!..
iii:
::I
,.,
....
(CRYSTAL)
Cp"
-(G"-H"...)f('
SO
0.000
~.ooo
1'0
,00
5~420
lO~a91l
Z .b10
1 .. 910
lZs030
10.910
12.097
lI.380
11.100
PIF1NIrE:
20cb6b
Heat of Formation
Sabatier C.!) determined AHriB6 :: -37,SH.0 Kcal/mol while Hauriot
r.av....
W-U"_
-I
~99Z
......
&CI"
"8l~H2
-82.312
-82~50.
-82.238
-82.014
-81.603
Loo K.
ltiflNITE
179.729
89.620
59 .. 816
12~988
-1~806
-l~OU.
12e030
Q~OOO
-82.669
-82.630
12.030
12.464
13.298
0.020
l'i.304
11.B79
-82.631
-81.596
1.136
2.291
-83.U9
-83 .. 655
-81.222
-80.613
35.262
11.930
12.080
12.190
12.300
12.400
2il.03 ....
21.885
23.505
24.94 .,
26.248
14.2'tb
15_208
16.146
17 .045
1.7.902
3.473
4.674
5.881
8.3"7
~'n.665
-BO.OH
-19.3&0
-7q~ 83S
-77 .620
-75.Zl6
29 .. 15,"
1 .. 112
-83 .. 998
-84 .. 290
-91 .. 562
-97 .. 537
12.511
ll.b20
12.121
12 .. 830
lZ.IjlH
2 '~43b
ZtI.5Z9
29.543
30.490
31.379
.l8 .. llS
19.488
20.223
20.n)
21.591
9.592
10.849
12.116
13.39'"
14.682
-99.669
-72.783
U~"O
-99~690
-70~339
-99 .. 131
-130 .. 155
-129.626
-67.8'91
12.1110
1l .. 4U
-64.9bO
-606314
10.1+1
D.020
13.124
3.2.216
laO\}
D.no
H.OOe
NOO
13.300
13.39r.)
33.161
H ..... 18
35.162
22.12'i1
22.840
Z3.426
15. cil7'9
17.286
18.604
19.929
l1.2M
-129 .. 492
-129.151
-128.803
-1:ZS.4-49
-12& .. 089
-55 .. 693
-51.089
-46 .. 508
-H.946
-31.402
,9.
300
400
500
600
100
>00
900
1000
'"
HOO
ilOQ
DOO
1.,.00
1500
1&00
UOC)
uao
2100
2200
noo
24iJQ
2500
2600
2100
2dOO
290.Q
3000
9~SqO
AHfhe.15 :: ~g2.63 :t 1.0 kcallIllol
12.03.t 0.1 gibbs/mol
GFW=56.365
- - - - - & I _...J---~
T. K
11:1
AHf8 '" -62.4- .t 1.0 ked/mol
/lGS
(MGS)
S'296.15
::3
MONOSULfJDE
23.'989
24 .. 530
13.490
13.6')0
H.70t
13.80IJ
13.894
J s~ a 15
36.449
31.055
3'.64l
HelOt)
25.052
25.556
26.043
2b.514
2&.971
22 .. 608
23 .. 963
25.328
2b .. f03
28 5088
-121.723
-1.27 .. 349
-120 .. 96.6
-126 .. 576
-121)..179
13 .990
14 J)90
14.190
14.2'1J
14.390
38.153
27.413
276843
Z96261
2966b7
2960b3
29 .. 482
30 .. 886
32.300
33 .. 124
-125.774
-l:l5.362
3<;1.l82
39.797
100.2<,16
41.783
35~1.58
-124.941
-1<:4.513
-124.078
59 .. "2
44 .. 111
24 .. 117
ZloSlO
18 .. 149
16~~~O
8 .. 18'
7 .. 607
S .. 6H
4 .. 82S
4 .. 067
3.422
-2J~
2.269
l~ 161
1 .. 301
-19.405
-14.9-"9
-10.505
-6.081
-1.612
l.U4
7.l04
determin~d AHr
= -lS.Od,D ked/mol for MgS(C) 012HCHIOO H 0,aq) ... MgC1 (lOa H 0.aQ) 4- H S(aQ).
We derive Mif
(HgS ,0) :: ~B3. 012.0 ked/mol and l1Hf S(HgS.C> :: .... 52. S%.2 .0
29
298
2
2
2
2
ked/mol re.spectively based on the following auxiliary data: .oHf2sS(HClolOO E 2 0,eq} = -39.657 kcallmol <.~.>, &Hf 29S Oi 2 S.aq) =
-9.5 keal/mol (~). and bHfha(MgC12 -lOa H 0,aq) '" ~190. 59 kcallmol (!:!). The uncertainty reflects the correction to 298.15 K
2
and the ambiguity of the exact solution composition.
291
Von War"tenberg () measure.d AHI'293 ,., -33.95:10.79 kcal/mol for MgS(c)
2HCl(30 H 0,aq) ... MgC1 (30 H 0,a'll "" "ZS(g). We derive AHf
29S CMgS,c) = -82.0j:l.0 ked/mol based on the following auxiliary
2
2
2
data:
l1Hf
(HCl' 30 H 0.aQ) " -39.357 kcal/tnol (~). AHfi98 (H S .S) ., -4.90 ked/mol (~). anI! ll.Hf 29S {MgC1 2 30 H2 0.I1Q) " _189.78
2
29B
2
ked/mol (~).
Kapus-rinskii and Korshunov (~) performed c~lorimetric measurements of thll!i heat of formation of MgS(c) from the pure
elements. They determined Il.lifi98 :: -614.33.t0.27 kcalfmol for 1'g(c) 1- S{c,rhombid " MgS(c).
Our analyses of equilibrium studies of Curlock and Pidgeon (7) 4nd of Dewing and Richa.rdson (B) are given helow.
The two
The thiN law 6Hr

may be-in err-or by as much as O~5 kcal/;ol since the free energy
298
funC!"tions employed ir. the calculations are partially based on estima.ted high temperature Cp values.
c
AHf 29S
AHr 29S ' KCdl /mo1
(figS,c)
OSb
No. of
kC41/1l101
Reactionl:l.
gibbs/mol
Method
TemE T/K
SOurce
~
~
~
studies
l:I.l"1I!i
in reasDnable agreement.
(2.)CuI'lock
EquilibI'ium
1180 - 1483
-0.601:0.1.!5
(~)Dewillg
Equilibrium
1267 - 1768
-'2.
2a~O.
22
_B.1.!9.tO.59
_9. 19 .t0.2&<
-5.53:t0.38
_9. 7 3:!:l.Ol
-82.05%1.2
b.Sh-1li
-32.87B
-21S.369
an
MGS
'V
2 .. 818
05883
0 .. "'92
0 .. 130
-O .. 20S
-O.5L?
aReactions;
bC;S :: 65
29B
A) MgS(c)
4-
H 0(g} :: MgO{C) + H S(g)

2
2
{2nd law) - lIS
295
(3ra law)
c 3rd law t.Hr~98 is used to derive 6Hf
::x::
1;;
29S (MgS,c)
Our adopted V<llue .is based on a weighted .'lIverage of all the data.
Heat: Capacity and l:ntr~
Stull et 051. (9) measured the low temperature heat cdpacities in an adiabatic calorime'ter from 15 - 320 K.
values are adcp"ted
The
cp
in
the tabulation.
The entropy 5
298
Their smooth
= 12.03.tO,1 gibbs/mol is based on So ~ 0.010 gibbs/mol at 15 K (~.>,
va.lues above 320 K aT'e estimated by graphical extrapolation combined with method B of Kub~schew5J<:i et al.
(.!l.)
and no other
g.
lite~dt:ut"e
melting dat<Cl are a.vailable.
50as1).
1.
M, Sabatier, Ann. Chim. Phys.
2.
3.
4.
N. A. Hourlot". Ann. Chim. Phys. E. 510 (1899),

5.
6.
H. von Wartenberg, Z. AnorE. Chern. ~. 136 (191.13).

A. r. K"pustinskii and 1. A. Korshunov, Acta. Physicochim. URSS, !.Q... 259 (l939); data taken from Chern. Abstr.
1!,
61325
(l9l9) .
7.
Dec.
n.
W. Curlock and L. M. Pidgeon, Trans. AIME 212, 671 (958).
8.
9.
10.
E. W. Dewing dnd r. O. Richardson, J. Iron Steel Inst. ill. 56 (1961.1).

D. R. Stull, D. L. Hildenbrand, r. L. oetting, .and G. C. Sinke. J. Chern. Eng. Data. ~, 52 (l970L
O. Kubaschewski, E. L. Evans, and C. B. Alcock. IIMetallurgical Thermochemistry," 4th cd., Pcrgrunon Press, Oxford, 1967.
11.
12.
E. Tiede and A. Schleede, Berichte 2., 1721 (1920).

JANAF Thermochemica.l Tables: MgO(c) 12-13-74; H 0(g) 3-31-61; H S(g) 6-30-77.
2
2
1960, Dec. 31, 1971; Sept. 30, 1977
MGS
-t
)0
(!Q).
Melting Data
MgS melts above 2300 K
m
m
MAGNESIUM MONOSULrlDE 01g5)
MAGNESIUM
(IDEAl
T. I<
0
100
200
300
8.281
9.07S
10 .. 259
1000
HOO
1200
1300
1400
1500
2100
10 .. 218
2200
10 .. 126
26000
9 .. 8$9
2100
2800
2900
3000
9.8S3
9 .. 82"
9 .. 800
9.781
"
3~OO
"GO
?
J.1
,
III
:"
lit
<
....
z
:'
1"'.037
74.607
75.10\>0
15 .. 641
16 .. 114
16aS63
16.989
17.396
11 .. 7B.~
78 .. lS7
78.515
78.859
79 .. 191
9 .. 791
82 .. ,(38
82 .. 413
az~ 104
9 .. 802
9.!l4
83 .. 149
6000
66.135
67~ lSi,
67 .. 555
61.941
1b8.313
68.671
69.016
69 .. 350
71 .. Hl
11.412
71.614
71.929
9 .. 711
........
66~299
70.581
10.8b6
81 .. 750
81.997
5600
5700
65.843
80.lt12
80 .. 695
9.756
763
5500
63.204
186
64 .. 339
64. S'"
65.365
63~
69~613
al .. ~96
5100
5Z00
5300
SiteD
61.260
61.9<\3
62.590
69.985
80.969
81 .. 236
noD
60 .. 5ltO
79 .. 511
9 .. 146
'\0600
59.783
19 .. 821
80 .. 121
9 .. 750
4800
4900
5000
58.990
9 .. 767
9 .. 743
<\1.00
4Z00
4300
4400
4500
53.866
9 .. 156
9.749
9 .. 745
9 .. 143
38(10
3900
72 .. 763
1600
l100
40130
::T
9 .. 9$6
9 .. 933
0.000
S8~167
.......
lO .. MO
53 .. 866
65 .. 6&6
67 .. 078
68 .. 312
69 .. "'05
70 .. 379
9~
9~780
9 .. 827
'9 .. 840
9 .. 854
' .. 868
' .. 882
9 .. 891
82~929
83~365
8l~5n
83 .. 784
83 00 987
84 .. 167
81t.383
70~288
i'2.178
72~420
72.651
72 .. 888
73.113
13 .. 134
73 .. 550
7l~ 161
73 .. 961
74.170
74 .. 368
9 .. 912
84~575
9.928
84.. 764
8400950
74.563
74 .. 753
74 .. 9,*0
75 .. 124
85.132
75 .. 304
9~'9'U
9~959
9.975
85 .. 312
Jf"-W_
-Z.210
-1.513
5 .... 199
54 .. 851
-0.. 112
-Mil"
34~ 150
35129
34.905
H.1l0
31 .. 090
-61 .. 947
21.003
-29 .. 501
23 .. 26"
-11 .. 05)
-.1.6 .. 896
-10 .. 613
~6 .. 9"
34~ 704
23 .. 193
:]J~8S'
He2)e
19.. 4-24
15 .. 887
32~a05
4.1lte
12 .. -461
32~5H
5~"1
9 .. 09S
e2~839
19.332
1 i~458
4 .. 563
-1~2"1
2 .. 110
1 .. 025
-0 .. 658
6.767
e~ 088
9.382
IO.tl38
11.855
13~033
11~"16
11.461.
-0 .. 611
-2 .. 261
0.123
000,.12
-3 .. 899
-5 .. M8
-4 .. <\74
D.. lGe
-13 .. 176
-12.990
15.295
-12 .. 836
16.)86
-12 .. 111
-12 .. 610
11 .. 457
18.511
-12.521
19 .. 550
-12 .. ';'63
20 .. 517
21.594
-12 .. 414
-12.378
Z2~6Q3
23~Ib05
-12 .. 351
-12 .. 334-
24.601
-12~32.6
-12 .. 324
-12 .. 329
~lZ .. H9
30e500
319416
32e451
33 .. 4>26
34.400
-12.397
-12.42:5
-12.451
-12: .. 49)
-12.534
35 .. 375
36., 3,,*,9
37 .. 32';'
38 .. 299
39 .. 275
-12 .. 579
1t0 .. .2S2
41 .. 229
"'2 .. 208
-12.S81
-12.96B
tel .. 181
-13.l54>
-13.259
-12.353
-12.313
-12.630
-12.685
-12.146
-12.813
-13 .. 0S1
1;5.150
46 .. 134
47.118
4801M
490092
-13 .. 313
-13.496-
50 .. 081
51 .. 071
-14.100
-14 .. 281
52.063
-lh,*73
-14 .. 619
-14 .. 898
53 .. 057
54.052
'n
'1>
'n
(.1.)
',.
'1. 3.}
:t
IS] ked/rnal
Electronic and MoleC\1lar Constants

l
-E.eJ
!e,
~,
(2000. ]
(2.27]
[O.237J
[0.0015]
[430]
[2.2]
[3000. ]
['017]
[0.237)
[0.0015J
[!f30]
[2.
(2.1956J
[0.2530]
[0.00153]
[493. :20)
[2.313]
2,1956
0.2530
0.00153
495.20
2.313
[17000. ]
All:"
(.!)
[3li. 7 5
MGS
-1
i~
000
State
O :;
~Hf298.15 ::; [34.71 .t 16] kcal/mol
23036.98
.&i
I
cm0.26570
2,11.425
1
cm-
0.00174
~.
cm-
~~.
526.!.j.7
cm-
2.681
2J
c:..
)it
Heat of Fonnation
Colin et <11.
(!.)
searchll!!d unsuccessfully for gaseous MgS in a Knudsen effusion mass-spectrometric experi:nent.
the uppet' limit D 01gS,g) " 55 kcal/mol.

consequently DaCHgS,g) must be estimated.
They set
There are no other equilibrium or positive mass spectrometric data inVOlving MgS(g);
The Birge-Sponer extrapolation is of little utility in this case.
Gayden (~) has
-3 .. 913
-3 .. 358
-2 .. 812
-2 .. 210
-1 .. 7)1
-1 .. n1
-05"2
0 .. 129
0 .. ""00
0.929
O~655
0.652
0 .. 535
0.0\>32
0 .. lit 1
0.261
0 .. 189
0 .. 125
O~066
O.Oll
of the alkaline eaI'ths.
The normal LBX yields DaCMgS,g)
correction (~). DOOigS,g) ::: 65 kcal/mol.
; 73 kcal/mol.
When adjusted for ionic character with th~ Hildenbrand
The lr: ground state of MgS cannot dissoci.!!.te into ground state atoms.
inS for the excited atort,ic pr-oducts, DO(MgS.g) ::: 42 kcal/mol.
After carr-ectA more reliable mll!!thod of estimation is that of Hauge and
Margrave (~) based on the obse-rvo!ltion that the r~tio DMSl<11o/Dl'W~S is very similar' for elements within I!l given group. Based
On data inVOlving known bond energies and force constants of the gaseous diatomic oxides l!nd sulfides. we calculate DO(HgS,g)
Dissociation energies of the alkaline earth monoxides were taken from Sriv~sta\la (~), dissociation energies
78.!.l0 kcalhnol.
for the alko:lline earth sulfides were taken from the JANAF Thermochemical Tables (~) and force constants weI'e calculated from
spectroscopic data of Barrow and Cousins (:U.
Further comparisons of vapor pressures and he<'lts of sublimation for the o'ther
alkaline earth oxides and sulfides (..) suggest lower vlilues of D'OlHgS,g) than the Hauge and Margrave method l<!ads to. We
adopt E.cCMgS.g)
So
66:116 kC<'Il/mol.
Using Auxiliary JANAF data (). we calculate llHf
-O .. G36
29S
CMgS.g);, 311.71=16 kcal/mol.
-13~632
-13.777
-13.932
1 .. 0\>61
1 .. 991
2 .. 520
3.052
3 .. 583
-(hI2l
-0 .. 161
-0 .. 1.91
-0.230
aO.261
4 .. 116
4 .. 648
-0 .. 311
-0.. 368
6 .. 253
-0.390
6.191
7 .. 331
-0.412
7 .. 812
8 ..... 11
8.955
9 .. 500
10~046
10 .. 595
11,,147
11,,702
are corrected to account fot' the ndturdl abunddnco!!$ of the elements.
-O."'J3
-0 .. 453
-0 .. 411
-0,.. 489
-0.506
-0.523
-0 .. 538
-0 .. 550ft.
-0 .. 568
-0 .. 582
12,,817
13,,3'19
13 .. 942
l't .. 510
-0 .. 590
-0 .. 609
-0.622
-0 .. 63 ..
15",017
-DB646
-0.658
-0 .. 669
-13.&80
-0 .. &91
15 .. 653
16 .. 233
160810
17 .. 397
75 .. 482
5S .. 049
85 8 .. 88
75 .. 656
-15.132
56 .. ()U
11~"e5
1i15 .. 662
85 .. U3
75.827
15.995
10 .. 039
-Ue380
-UG643
-15 .. 923
86~OD2
76.160
51.. 047
'58.0,"
59.. 051
18 .. 583
19 .. 176
19 .. 113
201 .. 316
-0 .. 702
~O .. 712
-0 .. 723
-0 .. 7l3
Other low-lying electronic states and their vihratlonal-
rotational constants are estimated in isocunfigurational gI"oups by analogy with MgO (!l) and from trends observed in the known
Uncertainty in the energy and molecular constllnts for the
es'timated States lI'I.ay contribute significantly, perhaps as much as 1.0 gibbs/mol to the entropy .!It: 296 K.
-0 .. 3<\3
12 .. 259
"~991
-1.6 .. 218
The spectroscopic constants of the observed states, t<lken from M.!!:rcano and Barrow (~) for the isotopic:. species Mg24 S 32,
states of the other alkaline-earth o'Xides and sulfides ().

-0.290
5.182
50.119
The ground state of gaseous MgS :is taken as lr:+.
There should be low-lying 'triplet states.
figS at 3000 em-I based on exped.JD.entally observ.ed lIT stat:es for HgO (S). BeO (6). and BeS O(J).
3 n , is assUJlled to lie 1000 cm-
A In state is predicted for
The COrl"'II!!!;!ponding triplet,
lower in energy based on trll!!nds in th; triplet=-single't spli;;ing observed by field
'D:.)
for
the alkaline-earth oxide5.

SL~ilar trends in the triplet-singlet splitting of the isoconfigura1:ion1l.1 L stlltes are used to
p14ce the 3I;'" state 6000 em-I below the experimentally observed (8) AIr'" sta.t:e.
By .analogy wit:h 11g0 (6) we do not feel that
a Ie. state exists below 25000 em-I,
Q~
and
Q;
The thermodynamic functions
in the partition function Q ,.. Qt
i Q~Q~gi ex-p
~re
cil1c\lla:ted using first-order
anha~onic
correct:ions to
<-c c lT).
2 i
1.
R. COlin. P. Goldfinger, and M. JeunehO!l"Jll8. '!'rans. faraday Soc. ~, :HI.I (1961.1).
2.
A. G. Gaydon, "Dissociation Energies and Spectra of Diatomic Molecules," 3rd ed., Chapman .!Ind Hall, London, 1968.
3.
D. L. Hildenbrand "AdVAnces in High Temperature Chemistry," Vol, 1, L, Eyring (ea.> pp. 198-206, Academic Press,
New 'fork. 1967.
-
I!..
R. H. Hauge
6.
-t
::t
m
::u
i:
on
::t
i:
5)it
all
rm
Jon
.....
CO
0:1
II.)
en
c:
rm
i:
m
and S. L. Margrave, High Temp. Sci. ~. 170 (1972).

R. D. Srivastava, High Temp. Sci. !. 225 U976).
-t
JANAF Thennochemical Tables: Mg{g) 9-30-62. S(g) 6-30-71; 52(g) 12-31-65; BaO(g). srO(g) 6-30-74; 'HgO(g), BeO{g),
CaOCg), 12-31-7!f, HgS(g) 6-30-71; BaS(g} , S1'S(g). C.aS(g) 9-30-77.
r.
Barrow and C. Cousins, Adv. High Temp. Chern. ~, 161 (1971).
7.
R,
8.
H. Marcano and R. F. Barrow, T1:'ans. faraday Soc. !., 2936 (l970).
9.
B. Rosen, "Spec'troscopic Da'ta Relative to Diatomic Molecules." PergaJJion Press, New York. 1970.
10.
11.
'"n
."
."
References
5.
)it
r-
-O~O81
Hut C4pac::i ty and Entropy
25.592
2b~ 579
21 .. 5b2
28 .. 54/t
2'9.523
"'oft. .. 168
-0~224
6Hf
xrr+
(~)
-4 .. 539
17 .. <\39
17 .. 348
178
16) kcal/mol
56.365
gone into grll!!at detail concerning the problems inherent in linea.r-Birge-Sponer extrapolations (LIDD on the oxides and sulfides
10 .. 001
10 .. 023
Dee,
Loo"p
IP4FJNITi:
1.844
2 .. 936
-t
GYW ;
8'298.15 ::; 53.9 : 1.0 gibbs/mol

Symmetry Number " 1
Source
4>GI'
34 .. 750
0 .. 015
0 .. 880
14~
DO ::; [66
MGS
INfINiTe
60 .. 183
,4 .. 60l
55.639
5b~ 413
51.323
13,,"25
10 .. 328
-(;,-II"_)(f
60 .. 533
62 .. 399
!b4h1ZS
11.033
10.807
10 .. ;)18
10 .. 460
3200
3300
It
12 .. 361
11.969
5a .. 545
71 .. 253
2)00
2'1100
2500
::T
12.1'58
53 .. '917
56 .. )99
12 .. 043
1900
"!II
11 .. 561
1.2 .. 605
13 .. 169
1.3 .. 287
13 .. 1.02
4S .. 6411i1
50 .. 692
53.866
11 .. )00
160Q
'<
8 .. 269
S'
0.000
11 .. 612
11"
,
Cp
...
0.0
(MoS)
GFW=56.365
-------~~-----0 .. 000
1 .. 020
1 .. 651
...
,..
MO.OSULFIDE
GAS)
(IDEAL GAS)
C. J. Cheetham. W. J. M. Gissane, and R. F. Barrow, Trans. faraday Soc.

R. W. Fie1d~ J. Chem. Phys. !Q.. 21100 (1974) .
g.
1308 U96S).
-O .. h l
31, 1960; J1,Dle 30, 1971; Sept. 30, 1977
MGS
9
.!"
....
I...,
0:1
0:1
.....
882
CHASEETAL
.,
~
.,
~
"
II::
...
'Ii
~
.IJ
... ..= ~
,!!
...
: 0; -=
S~
,., ~
~
'"
.,
'" ~ '"
c
: :
~
~
~
D
D
..
m
m
N
m
8
"
lIE:
w.
0,.
i
~
i
U
i
l
.:
!
000'0
~~~~
0000
,
~
"""
00000
ggggg
00000
0130'00
c:&C~OOO
~~c:~c:
...'"
.."'" ......
..'" .
E
..
...
" '"
'"
.... ....j j
"C
C"
~j
ggggg
c:c:c:c:c: ~~~~~
00000'0
000000
ggggg
00000
00000
00000
000000
000000
00000
00000
"""
00000
00000
00000
00000
000
~~~
N--NII\
fI'IlJIooNlO1II'I
",.,,"'11\ ""'001""""'"
~~~~~
~:-o
a:~
1==8
f~~~~
~~~c:c:
....
g~:~
0.0.0
d":;,d
0.000
~~~
....
.~~~-;
GtIO"'CJO!ir'
<CI_CJOIID""
::~::!
. ... ,
, ... m
" '"
~ CH""'
~~~~ ~~~
~
-""...... """
000"
g .... o
"" ..... 11\ ...
..... - ~~~~~
N"~
0"0
~.~
~~~~~
00000
~c:~~~
000100
~~~ ~~
000
""
000'00.
~~~~~
0000&
00000
~~c:~~
~~~~~ 0~~~~~
0000
00000
00000
00000
000 "
""0 ggggg
ggggg ggggg
c:c:~
~~~~~
c:c:c:c:c: c:c:c:c:c: c:c:c:c:c: """
~~ c:c:c:~~
00000
00000
000010
~!;:!;~
Cl'CI'CI'CII"O<
~~":~-.:
~,,::r:'":c::
00000
~~';C!~
......
~~~
......
~~~
00000
ggggg
00000
00000
00000
00000
00000
00000
00000
~~~~~
c:c:c:c::c:
100000
'l~'l~C:
~~~~~
000000
00000
00000
00000
00000
""fI'I"'
........
lb."",,..,
............ 17'''''
C!~~e,:~
~~c:c:~
~
:!:
,,0_ -:":-:";~
,.."""'.
7'1y<l ~~~
.... 0
~~~~~
0'0000
00000
00000.
00000
00000
C:~~
.... 11.
14 :::: .... .~~~.
>I
c:c:c:c:c:
.."""
,,"
~C!c:c:
0000
" .. 0
0 ....
~~V\~
.:
OOOCO
100000
OOOQ
0000
oooce>
goooo
.c:~c:c:
00000
!!;
'"
000000
ooooc
ggggg gggg8 ggSS8 ggggg "g" gg
:IE. ,
...
"...
00000
00000
cooo
."
I.L.
~c::~c:c:
0000 000
80'000
I~
'"
'"
'"
c:c:~
...... ......
...
......
,*.IIID.o ...
~::::~:!
~~~~~
!It\1I\.''''.
::=~3
."':::::~
.......
...
,.. "'..." i:S:;:g

,...
"!";--:-:o: "!~o:":w:
::!;O ,,~'"
.. ,," ."_.....
11'1,., .....
!If';"'''''''
,,:,,;,:,,:
2~:::=::
:~~~:
::!:!!!
W'l1I\ 1ft
"'''''N'''IO
III\N"""''''
s", ... em
C:"l!~"';~
~~:!~~
:!!=~~
2~~;;:;:
,.. ..... 'OW'l
~~~~~
...
:;
~~!~~
... 11' .... ""
~":-:~";
"'NO>
;:::~~~~
... ,..1'1,1,.. ...
1f\1I\,..,...,..
.... -..c;";'"
..
N,"
:::!~~~f.j
~"!a:~~
:S:"'NO'N
~";":--:~
.00000
00000
00000
00000
00000
0-""0''''0-
",,,,qt.,,,(\,
lID 1'1'1
t;f'O
nt"'!ir'II'If\!
~~~ ;e:6 ~~~~~
CH:O""NC
"1'\1 ..0
~~~~~
"",...
."",.. ... ,... "';~~~~
lID 0' OIlDO
G'V''''::!~
0>000>""170
00000
00000
00000
00000
000000
000000
00000
00000
0000000
..a,..ctCf'~
:::~:
OgOOO
:!::~~
~"'NtO
~"!";~.c;
.... Nt<\.WI
NNNl'<\lt\j
''''.'10.10
~~~~~
";~":~V;
.... .0 .. 4
,.. ... ,.",.\1'
~;:~~$
.oo"""ge
~~~ :2! :t!::::

c~
:~=~~
~!:~~~
a:-:,,;~,,:
~~~~~
~~:~~
~~~~~
e:~~~r::
ggggg
.0"'''0''0
rt'I""'''''''.." ...
~~c:~--;
!;!:~~~
!:!:!:
.......
~":~
8=~
."
0'\1""0-0 ....
r.Ht ... l"'I!ir'
,.,"" ... W'o ....

fflltl.<OW'l1"'I
00_
t\jl'f'lt"'o ... .,..

NNN ........
~.""
.... IID
NNNN
.... NN"
":~~<4!~
.oN II' o,(,\IW'I

. . . . 0>1ti ....
..0"''''.
d~~":'":
0 0 0 ....
.0.0 ,4"0.0
000
......
"0"
~~~
811'\0'11)1'<\1
00000
. . . . . . 1I'ro
:g:;~~
o;~--:':'":
It\1t\"'''''0'
"""H'I"sn"'"
3~~~~
.o.o.q.o.o
N"'OOll'
,..trI ....
1'01""""11'1
~";!~"';"'::
1I'I ...
00000
00000
000010
~:~=!
oOoouo
,.. .......... ~~:(\'~ ~~:I~
.-t"'l"l ... !I"t
~~~~~
..oI ... NiI'\IlI\j
",00
NN"''''''''''
~~~~~
":-:~~~
"'N.-"'''''
~!.:~!:!:
~a:-:~'";
!!:~~
~~~:~
1
~
~
MOLYBDENUM (lio)
MOLYBDENUM
(CRYSTAL)
(A 0)
GFW :;; 95.94
(CRYSTAL)
5298.15 :;; 6.836

"!'ltt :;; 2896 :t 8 K
GFW-95,94
0.012 call(mol K)
6Hf298.l5 ;: 0 ked/mol
Mim :: 8.6 t 1. 3 kcallmol
llHs298.15 ;: 157.5
~---
..
..
.. .....
T, IC
,,
'9'
,....
cpo
0 .. 000
'~226
' .. 126
6...872
1 .. 558
'9 ...
5 .. 994>
6 .. 178
6 .. l2<\
6 .. 448
6 .. !li5.
6.181
6 .. 90J
7 .. 048
uee
1600
-(GO-H"...)(I'
.,6"
1100
HOO
0 ... 000
1.. 61"
' .. 1400
5 .. 120
1000
1200
UCO
.........- - -
1'.20-\
7.316
1 .. 565
6 .. 836
"1
U .. DS6
12 .. 1)'1
12 .. 909
1.3 ... 61'
H .. 396
" .. 048
15 .. 655
16 .. 225
16 .. 165
17 .. ,210
17 .. 715
11"-11"'_
...........
MIt'
AGI"
-1 .. 096
-0..978
-0 .. 538
0 .. 000
0 .. 000
0 .. 000
0 .. 00'0
0 .. 0100
0' .. 000
0 .. 000'
0' .. 000
0 .. 0'00
0 .. 000
6 ....
o.. ou
1' .. OM
1 .. 503
0 .. 5'U'
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
8 .. 003
8 .. 511
9 .. 008
9 .. 4015
9 .... 1
0 .. 000
0 .. 000
1 .. 201
l .. nO!'
2 .. 4"1.
) .. 121
3 .. "182
4 .. 4''5
.....,
0.000
LogIC,
0,,000
0 .. 000
0.000
0 .. 000
O.. OOQ
0 .. 000
0 .. 0'00
0' .. 0'00
0' .. 0120
0'.000'
0' .. 0'00
0 .. 000
0 .. 000
0 .. 00'0
0.000
0' .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 0'0'0
.0 .. 000
0 .. 000
10 .. 376
to .. 791
11. .. 181
U .. 561'
11 .. '9)1
5 .. 139
5 .. 11136
6 .. 54'9
7 .. 21.8
8 .. 025
0 .. 000
0 .. 000
0 .. 000
lz...Z80
12 .. 618
12 .. 944
13 .. 259
13 .. 566
1 .. 791
0 .. 000
0 .. 000
0 .. 000
0 .. 0'00
0 .. 000
0 .. 000
0' .. 000
0,,1000
0.000
0' .. 000
0 .. 0'00
0 .. 000
0.000
0 .. 000
0 .. 000
0 ... 000
0' .. 0'00
0.000
0 .. 0'00
0 .. 000
0 ... 000
0 .. 000
0 .. 000
0 .. 000
0 .. 0'00
0.000
0 .. 000
0 ... 000
0 .. 000
0' .. 00'0
Q.OOO
0 .. 000
0 .. 0'00
0 .. 000
11100
1'00
2000
7 .. 168
1 .. 988
8 .. 227
8 .. "82
8 .. 160
2100
220'0
2100
2"0'0
25120'
' ... 058

9 .. ]19
9 .. 720
10 .. 081
10 .. 4'0
20 .. M4
20'.. 412
20 .. 897
21 .. n8
1.... '.9
15 .... '81'2
"
16
2600
27120
10 .. 966
U .. '61
22 .. 158
U .. 583
15 .. 251
15 .. '20
11 ..
1'.. 0'69
0 .. 000
'0 .. 000'
0 ..000
0' .. 000'
0 .. 000
0' .. 000
31)00
13.951
2",922
16~292
22 .... 0
-8 .. 1:H
0 .. '01
-0.022
3100
3200
14.763
2~ .. J9J
2~ ... n
2'... }66
16 .. 146
16 .. 199
U .. O!U
24.. 326
25 .. 143
21 .. 441
-1 .. 593
-6 .. 9"
0 .. 573
0 .. 821
nco
18 .. 252
18 .. 1'16
1' . 1'"
19... 60'9
21..31.8
'64-
13 ..
14 .. 155
1...... 19
14 .. 717
9 .. 51'9
lOe]89
H .. 225
u .. cn
12 ... 917
13
.. "
1....
851'
'4\
f~33----fl:~~-----it:UI----tl:~~~------it:i;~-----~~:=---~---:;=-----:::~
!lao
15.576
16 .. ]19
-6 .. 211
1 .. 060
-o ..M-O
-0.056
-0.010
C~pacity
and Entropy
The low 'temperature heat capacities af MaCe) have been mea.sured by Clusius and Franzosini (;,) bet14een IS and 256 K
(63 measured Cp points). The reported Cp vAlues are smoothed by fitting the data with orthogonal polynomials over selected
overlapping temperature intervals. This fitting proced.ure also includes the smoothed Cpo values (275-335 K) reported in the
critiCal evaluation by Ditmars et aI.
data of SiDiOn and Zeidler (~.>, 15-238
(~.>
1(,
so &3 to provide smoothly varying heat ca~city values in the range 2S6-27S K.
Are as much as 2.5\ high below 78 K and as much as U low abOve 78 K.
The
.e..
Below 20 K several investigators (~t

!. :0 have determined the heat capacity. Heiniger et al. (!) have sum.rnari:;:;ed and
critically re .... iewed this work as well as other studies. These sources give 5
values in the range 0.021-0.025 cal/(mol )0.
20
20 ::
Adopting 5
0.021+ cal/(mol 1() and combining this with our analysis of the Clusius end Franzosoni work q;.>. we calculatl!!
5 298 = S.a3GiO.OU eal/(mol K). This result agrees with the review of the heat capacity data (T <298.15 K) by Reilly &nd
Furukal,.,la <.~) for Brewer (!Q).
The high teJIpet'ature heat capacity values, 273-2800 K. are those selected by Ditm.!lrs et al.
report contains
Ii
(~).
This study reports three

In addition, the
bibliogr"aphy of publications on the high temperature enthalpy and heat capa.ci ty of cr-yatalline molybdenum.
A graphical comparison of the NBS results with those of 411 the principal investigators and critica.l evaluation is also
given in the publication. These results are linearly extrapolated from 2800 K to 3300 K. The high tempera.ture heat capacity
values adopted by Brewer <!Q..), based on IPTS-48. are within 0.1\ of the NBS results between 298 and 900 1( and are 0.2 to 0.3\
higher between 1000 and ILiOO 1(. Between 1500 and 1900 K, the difference is less tha.n 0.1\. From 2000 to 2300 t. the values are
0.2 to 0.3\ lower and are 0.1\ low to 0.:2'\ high between z~aa to 2700 K. The Q.llue <sf: 2800 K is O.H lower th4f1 ou!' adopted
value. At 2BOO K, the entropy diffet'enc:e is 0.001i cal/(mol K) with the JANAf value being srnalll!!r.
)10
:z
)10
"'1'1
-I
1'1'1
J:I
i:
g
::x::
1'1'1
i:
n
)10
r-
;!
Melting Data
Refer to the HoCt) t&ble.
m
r1'1'1
!P
Sublimation Data
Eight sublimation studies are discussed on the Ho(g} table.
.....
~
1. K. Clusius and P. Fra.nzosini, Z. Na.tUZ'forsch 14a, 99 (1959).
2. D. A. Ditmars, A. cezairliyan. S. Ishihara, and T. B. Douglas, NBS Special Publication 260-55 (1977).
CD
CO
N
en
c:
F. Simon and W. Zeidler, Z. ?by-s. Cham. 123, 383 (1926).
ll, 11119 (1961).

!b 1099 (1953).
ill, 1115 (1963).
Ii.
c.
5.
H. Horowitz and J. G. D4un:t, Phys. Rev.
6,
r. J. Horin and J, P. Haita, Phys. Rev.

D. C. Rohrer. D. H. Onn, and H. Heyer, PhYB. Rev. 138, A16S1 USGS),
F. Heinige.r. E. Bucher~ and J. Muller, Phys. kondens. Haterie !.' 2lf3 (1966).
9.
10.
c..
::x::
recent NBS heat capaoity/enthalpy studies covering the 270-2800 K on NBS Standard Reference Material No. 781.
7.
8.
0.9 kcallmol
Zero by definition.
Heat
3.
l"-
:I;
Heat of Formation
IflfINITi:'
11 .. 462
? .. M!J
6 .. 836
Q .. OOO
Mo
Mifa = 0 ked/mol
Ao
A. Bryant and P. H. Keesoll, J. Chem. Phys.
"U
"U
r-
1'1'1
H. L. Reilly and G. T. Furukawa. U.S. National Bureau of Standards, personal communication to L. Brewer, february, 1976.
L. Brewer. Materials and Molecular Research Division, Lawrence Berkeley Laborat"ory, University 01 California, Berkeley;
rn~:~:~i~~~~~:f~O~n~~r:.~!~~~i~~a.:~ ~~s~r!~W to be submitted for publication in Atomic Energy
Review,
i:
m
:z
-I
:II
J
~...
,
...
Dec .31. 1966. Muc1t 31. 1t71
Ko
jJJ
::
Co)
CD
r-
r..
f')
:J"
,
~
:u
II
MOLYBDENUM
( L I QUI D)
(1'10)
110
GFW-95. gq
:""
<
I!....
~
z:
P
SO'
....
!ill
CD
.....
T, "
20.
------~-----Cp.
-{Go-r. .)/T
S"
50' no
10 .. 312
10.J.l.Z
0 .. 000
0 .. 011
0..5.'
]0.
5.126
lO ... M7
10 .. J12
5 .. 990\
0.
6.11"
U .. O:M
13 ... 192
1l0 .. 54O
10 .. 979
6 .. )24
6 .. "11
u .. n:
.00
,.. ,,,,
6 .. 666
1000
6 .. 181
1100
6 .. 901
ilOO
llOO
1400
uao
ute
1. .. 201
H .. 41'1
1 .. n2
lS .. 516
16 .. '85
U .. 16J
17 .. 871
U ..987
2 .. 411,
12 .. 483
12 .. 961
13 .. 41.7
3 .. 121
3 .. liZ
11 .. 523
n .. 152
14 .. 267
7 .. 048
U .. UD
7 .. 2D"
7 .. 316
J ..
19 .. fOO
20 .. 241
20 .. 156
7 .. 168
7.. 98a
1 .. 2Zf
St."
r-w..
1<\ .. 66)
1,4Je042
15 .. 406
n.
15 ..
160 .. 093
'6 .. 419
16... 735
11 .. 041
4 .. 455
5 .. 139
5 .. 136
6 .. '49
1 .. 271
1 .. 025
,.. ,.."
-- MIl"

Enthalpy measurement III via. levitation calorimetry by Treverton and Hargrave (.!) were over a su.ffichnt range of teaper.ature,
-6 .. ';1)
... 9'5
9 .. 93'
' .. '.15
1.1.,2
8 ...
8 ...
-3 .. 583
9.9'5
9 ..935
9 .. 9,!5
9 .. 935
' .. 9n
1 50
1 .. 502
1.155
6 .. 808
6.459
-2 .. M2
-1 .. 955
-1 .. 653
-1 .. 1t12
9 .. 9.n
9 .. 9'!5
9 .. 935
6.112
5.165
5 ... 411
5 .. 069
4 .. 722
-o .. 9U
Mel tins Data

The adopted melting point, Tm ::: 2896.tB X, is derived from the recent experimental study and critical evaluation of
-0 .. 6,11
4 .. :n5
4 .. 0:11
) .. 680
3 .. 331
2 .. 914
-0 .. ' . .
-0 .... 'M7
"
-o
-0 .. 313
-0 .. 326
earlier data by Kenisarin et al. C!,.).

Berezin et a1. (!) have measured the enthalpy of cryatal and liquid I'I'IOlybdenWR by levitation calorimetry in the range
1962-2&69 K and 2890-2925 K. respectively. They reportf!ld "'Hmo;: 1I.74HO.314 kcal/mol at an assumed m.elting temperature of
2890 1(. Correcting these results to Tm :: 2896 K yields 8.69UO.31" ked/mol. Shaner et a1. (), \Ising a pulae-heating
-0 .. 214
-0 .. 227
-0 .. 185
9 .. 935
9 .. 935
S.'
1.'' '
- .....71
- ....669
-2 .... 59
-1 .. 21 It
-1 .. 0'0
-0 .. 791
2100
.2200
2300
1400
2500
9 .. 058
9 .. 000
9 .. 000
23 .. 519
11 .. 140
12 .. 971
9 .. 9n
21~941
U .. 63Q
24 .. 341
24 ... 124
25 .. 092
U .. '9U
1I .. U9
18 .. 451
11 .. 8&4
1.... 181t
1.5 .. 684>
16 .. 584
9 .. 920
' .. 866
9 .. 715
2 .. 6131
2 .. 289
I .....
1 .. 601
9 .. 641
1 .. 263
-o .. uo
26(10
9 .. 000
9 .. 000
25 .. 44'
11 .. 120
11 ...8"
' .. 475
0 ... 931
-0 .. 011
9 .. 000
9 .. 000
16 .. 4Z7
26 .. 732
19 .. 467
19 .. 1M-
20 .. 184
Zl .. Q8"
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 ... 000
0 .. 000
9 .. 000
9 .. 000
9 .. 000
9 .. 000
9 .. 000
21 .. 021
2' .. .113
21 .. 590
21 .. '18"
.n .. n4
28 .. 120
19 .. 936
20.. 162
20 .. ]8]
20. , . ,
20 .. 110
24.. 68425 .. '84
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 ..000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
3900
.. 000
9 .. 000
' .. 000
' .. 000
9 .. 000
9 .. 000
21",)1.1
28 .. 620
29 .. 860
29 .. 09429 .. 322
iU .. Ol1
.U .. 219
21 .... 11
21 .. 611
21 .. 801
U ... 484
21 .. 384
Z8 .. 28.
29 .. 18410 .. Cl84
0 ... 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
4100
HOC
4100
4400
. . 00
' .. 000
9 .. 000
9 .. 000
9 ... 000
9 .. 000
29 .. '44
29 .. 761
29 .. 912
30 .. 179
30 .. 382
21 .. 987
22 .. 16'9
22 .. 341
22 .. '24
22 .. 69'
]0.98431 .. 8S4
:U.1'I4
33.684
3 .... 584
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
4600
.fel0o
4800
9 .. 000
9 .. 000
' .. 000
30 ... 579
.22.. 165
.2] .. 032
.21 .. 19S
:!lI'!i.4M
36 ... ]84
:n.2M
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
' .. 000
9 .. 000
31 .. '0,
31.61!11)
31 .. 854
neOZ3
:32 .. 111
]9.'!I.~
-141 .. " .
-142 .. 014
-142 .. 52)
-143 .. 002
-14) .. 512
4 .. 090
6 .. 952
9 .. 822
U .. lOI
15 .. 519
-a.U5
-0 .. 292
-0 .. "5
-0 .. 514
-0 .. 619
2100
~!I1!L
2900
30CO
3100
3200
3300
3400
3500
)600
3100
nco
' .. 935
',,'15
9 .. 935
9 .. 935
9 .. 9)5
-0 .. 1416
25 .. 1&\
UIi ... n
11 .. )M
0 .. 601
-0 .. 0.9
9 .. 2SO
____ J~&ctQ.. ____ UltlU ____ l.9_.._2_~'t ______ ~!~ZJ.~_______a_.._~~1 _______ !t.._z..'J______-:lhR~
21 .. 85'
30 .. 77]
]0 .. 962
22 .. 18"
~~~~X---~-;~&~~-----l}:};S----ii:~~~-------i:!Ul---:1~~-:~-}}-------y:n~~-----.:~;m
!HOO
,.00
SlOO
. . 00
5500
9 .. 00Q
'9 .. 000
' .. OOQ
23 .. 66'
.23 .. 821
...o .. eairt
23 .. 970
24 .. 1.18
24 .. 263
"1 .. 11442.614
"1.. 1J8~
141.111 kcal/aol
I. 1ft
21 .. 085
9 .. 000
9 .. 000
I:
9 .. 93'
8 .. 760
10,,]8'
11 .. 225
l.2 .. cB1
8.6 :t 1.3 ked/acl
the crystal and liquid.
8 .. 482
1800
4956.59 K
Los'"
1900
2000
1 .. 79'
AHmc
.&Bvo
Hut of Format ion

1be heat of' formation is obtained from that of the cryatal by addition of Mim and the difference between H~B96-H2ge for
2l .. l50
21 .. 728
22 .. 191
22 .. 643
1700
"0
6Hf~UI.15 .. [9.935] keal/llIOl
S~98.lS :;; [10.312] call(mol Ie;)

TIIIII. :;; 2096 :I: 8 K
'Tb
GFW :: 95.911
(LIQUID)
KOLYBDtlWH (Ho)
2692-3112 K, to e.tablish Cp(.t) :: 8.19 c&1/(lIIOl K).
The enthalpy lIIIeaaurement8 of Bere:in et 41. (2) in the liquid res;ion
(111 pts., 2890-2925 K) are inaulficient to define a liquid ph.1Ie heat capacity value. Shaner et al~ (5) and Di.l<htn And
Lebedev (!) have repor'ted Cp0(!) values of 16.7 ca.1I(1I01 K) and 14.0 061/(Il101 K), :N!apectivdYf using ;ulse h ... tinl techniques .
We adopt Cp0(1) =.9.0 cal/(mol K) a5 did Brewer <,2). This value impliea .. heavier W8ighting of the drop calorillletric
studies rather than the pulse heating techniques. The IUgnitude of the difference of the Cp0(f,) values derived from the
various studies (!. !. ) Buggeata f\arther study in this area. A ,lus transition is a88W11ed at '2lS0 K below which the
heat capacity is aaaumed to be that of the crystal. The entropy ia calc:ul.ated in is manner- analogous to the heat ot formation.
(')
technique, reported enthalpy measurements (1978-4~50 10 which gave e.Hm ;:; S. SS3 kcal/mol at a melting point of 2883 K.
'freverton and Margrave (~) also used levitation calorimetry to measure the liquid phase enthalpy of lIIIolybdenum in the
range 2693-3115 K.
::x::
Using the enthalpy value for the liquid at the melting point 4S detel'1D.ined by Treverton and Margrave (1)
0
and the enthalpy v&lue for the crystal at the melting point as detf!lnnined by our adopted functions, we calculate 6Hla = 7.264
keel/mol. Lebedev et a1. (l) reported bHm = 9.864 ked/mol (exploding wiN! technique) while KOl!ltekov et 41. <'V found
AHm " 6.095 kcal/mol (drop "technique).
We adopt AMmo ;:; 8.611.3 )cedl/mol l which corresponds to
ASm0
:::
2.97 cal/(mol X).
This A8m O appears high for a me:tal with
a bcc (A2) structure. however, this value is supported by the studies of Berezin et a1. (1.) and Shaner et" a1. (!).
selected a value of AHm c :: S.5iu:D.3 kcal/mol (IPTS-IIS).
Brewer (!)
Vaporization Data
The boiling point and heat of vaporiution are calculated frollll the adopted functions and heat of sublimation in order to
maintain proper thermodynamic consistency.
:Koch and Anable (~) have measured the vapor pressure of liquid molybdenum by a Langmuir free_evaporation IIIIl1!!thod.
mea.sured 16 data points in the range 2895-2995 1<:.
1147.7%1.7 )ccal/mol, re8pectively.
They
A second and third law analysis gives t\Hv 2s8 valUII!!& of U6.SUS.1i and
This corresponds to our adoptf!ld value of Mlv298 :: 1117.565 kca.l/mol.
Note. however, that
there is a significant difference between the second and third law res\llts.
~
1.
H. M. Keniearin, B. "ta. Berezin f and V. Ya. Chek:hovEkoi, High Temperatures - High PreuUNe 4, 707 (1972).
2.
B. 'ill.. BeNzin. V. 'tao Che)chovskoi~ and A. E. Sheindli.n, High Temperatures - High Pressures !~ 287 (1971).
3.
J. A. Treverton and J. L. Margrave, f'roc. 5th Symp. Thermophysical Properties, p. 489 (1970) .
Ii.
R.I<. Koch and W. E. Anable, U.S. Bur. Hines RI 7063, 1968.
S.
J. W. Shaner, G. R. Gathers, and C. Kinichino, High TempeNtures - High PreaaUNs !. 331 (1977).
5.
I. y", Dikhter and S. V. Lebedev, High. Temp. (USSR) !. 8~5 (1971>7.
S. V. Lebedev 9 A. 1. Savvatimkii. and 'iu. B. Smirnov. High Temp. (USSR) !. 578 (1971) .
e.
v. I. Kostikov, M. A. Maurakh, B. S. Mitin. I. A. Pen'kov. and G. H. Sverdlov. in the collection of papers "Nekotorye
Fizicheskie Svoistva Zhidldkh Tugoplavkikh Hetallov i Okblov." ed. V. P. Elyutin (Het:411orgiya, HOGCOW), pp 106-113
(1966). [ref 2].
9.
L. BN!wer. Materials and Molecular Rese.arch Division. Lawrence Bf!lrkeley Laboratory. University of California. Berkeley;
paraonal communication of preliminary draft of review to be submitted for publication in Atomic Energy Review,
International Atomic Energy Agency. Vienna, Austria.
D$c
.31, 1966; II!&rch 31, 1978
110
Inrn
~
)io
GfW ::: 95.91&
(IDCAL GAS)
MOLYBDENUM (Mo)
Mifa '" 157.1
~OLYBDENUM,
(I
DEAl
GAS)
c,.
MONATOMIC
HW-95. 94
..
~-----~
T.
II(
.....
..
900
1000
lIOO
!lOO
I.!OO
1400
l~OO
1600
1100
noo
1900
2000
2100
2200
2]00
240!)
2'(10
26<00
noo
....
2800
2900
noo
3200
noo
3<4100
:4500
3"0
.....
3700
380O
1'111
::r
OC
!II
::r
If'
0 .. 000
0 .. 000
3' .. 0)4
.. .. 961
411 .. 478
.. .. 96.
4 .. ' "
4 .. 9.1
4 .. 9&'
4 .. "
4 .. 961
4 .....
4 .. 96'
4 .. '61
4 .. 96a
4 .. 969
4 ... .,0
4 .. ~lZ
4 .. 'U1
4 .. 9a5
4 .. 9"
5 .. 016
5 .. GU
' .. C1'9
' .. 125
..5 .. IU
'' ... 2""

140
,.. ,,.
,.6-"
5 .. 1131
6 .. 005
..... 190,
6 .. 391
6 .. 61.0
' . 09'
6 .. ' ' ' '

7 .. 367
7.649
7 .. '46
1.254
1.57'
1 .. 90Z
U .. 461
4) .. 492
44 .. '21
" .. 030
",-'1.701
..."
4, .. )65
.... '50
,3.'89
51.432
'J.661
51 .. "6
~ ..
Ul
L.. ,OO
UT.u.e
1n .. 64O
132 .. 06)
501
- " .. 406
-41 .. 2.)1
-JS .. 106
<\6 .. ]25
46 .. '4'
41... ,2)5
47 .. 507
48 .. 900
49 .. 100
49 .. 294
49 .. 481
49 .. "2
1.996
2 ....9)
2. . . .
] ... 41'1
.1.. 914
4.411
4 .. 9l1
5.41'
5 .. 97)
6 .. 472
6 .. t n
7 .. 416
7.912
8 .. 492
t.OO?
9 .. '29
10 .. 058
10 .. 597
11. .. 141
49 .. 118
50 .. 001
H.l09
!l ..
12 .. 81'7
13 .. 417
55 ... :t01
50 .. n7
50 ...'6
,o .. 651.
14 .. 166
15.4)9
16",1)6
16.. 859
11 .. 610
''4....-.. 9Ia
"lIt
"",4'4
" ... U.
" ..... 2
56.058
56.276
,.....,,'
56 .. 711'
56 ... 940.1.
57.. 1'8
5111,9,
51... 630
4JOO
.... 00
4500
, .. 928
10... 21'
10 .. 62.
10.9"
51 ....'
5 ... 103
12 .. 0n
0\"' .. 456
54.. "9
~.)41
' .. 2)'
11 .. 32:.
11 .. 671
-106 .. 7n
41 .. 7"
41 .. 0ll
4111 .. 249
4S.41'
48 .. 692
, .. ,IZ
"00
146 .. 'U
2 .. 164
U' .. 239
".14'
'''.24'
.'.628
5 ''']
5I .. !!Ii1l6
' ....n
".01'9
59... .1i1
", .. an
SC.. N)
50 ..
!U .. OM
51 .. 2"
'5.2
ze'
14 .. 116
157 .. 025
156 .. U2
156 .. 70,
15, .. 332
"6 .. ,M,
157 ... 11.5
'5'.15'
150 .. 116
1,2' ..
12" .. '12
121 .. 4"
-1'1 ..
-30.)41
-26 .. ~"
In .. 4 ....
155 .. 111
1.54 94
U4 .. 587
154 .. 257
U) .. '05
100 .. 72)
'1.321
9)etsl
90 .. 590
87 .. 24,
-13 .. '"
-U .. ~Sl2
15) .. '30
151 .. UO
152 .. 105
152 .. 25)
l51 .. n5
81 .. 925
H .. t..tO
71 .. )3,.
74 .. 066
70.IU
-8 .. 1314
- ....009
-7 .. M'
- ... 145
-6 .. 191
151 .. 26'
UQ .. U6
"0 .. I. U
1~ .. 161
1<\011"'1
'4 .. 312
'1 .. 1.'5
' .... 042
55 ... 1,91
Ho .. 14"
-5 .... 1
-' .. 211
~ .. 116
........ 021
-3 .. 6"
-3 .. "'2
1.1 .... ' .. 0

139 .. 591
-) .. 092
-2 .. ,1'
-2 .. 56]
U' ... " l
51 .. )11'
51 .. '2.
!It .. 6'.
51 .. 806
51. ..94.3
11 .. !89
I t .. 1.9
20 .. 040
20... a.
21 .. S;U
1)9 .. 410
139 .. 380
UIIJ .. JZI.
139 .. 2"
13' .. 3122
.11 .. 2..12
:15 ....20
:!2 .. 6U
29 .. 80"
26 .. 996
-2 .. 321
-2 .. 092
-1 .. a16
-1 .. 610
-1 ....7'
'2 .. 019
'5Z .. 2U
52 .. 3418
'52 .. 411.
!12m 61""
lZ ... 762
l3 .. 13S
2 .... 7"
25 .. 19,
26 .. 81'''
139 .. 3.,
1:19 ... "'''9
1.39 .. 529
U9.. 67"
139 ... &'5
2 ..... .118
-1 .. 2'9
-1.112
-0 ..944
12 .. 9,)4
-O ...Z.
'2 .. 1~1
'2 .. 11'9
21 .. '""
29.1"
140 .. 010
10 .. 1.12
1 ... 214
-0 ... 480
-0 .. n9
-0 .. 203
SJ .. OU
JO.. JD
1"0.320
ltO ... 604-
:u ..n.
18 ... 561
I !!Ii ... 753
".450
-O.lIZ
..C._- ..
..c._
c._ ....0.-
III
~~~~-----}};r~-------~~{{-}----n~j~------~{~}----ug;~,}------;};~=-----'1~fo~
21
5100
5200
iii
l!-
J
~....
:'"
Z
610... 016
60 .. M2
60 ... 5"
55 ....04
53 .. 53'
5]1 .. 666
53 .. 197
"DO
_....
UeUO.
13 .. 32'
U .. 6)9
13 .. ' ....
''' ...25.2
.'.115 ') . '2.
5100
."
.. '51
14... "1
61 .. )15
61 ... 63'
'''GO
6GOG
u .. n'
noo
noD
U .. lo\O
U.430
.0 .... ,.
.L......
62 .. 1.31
62.419
54 ..051
54 .. 1"
''t.
J.ZQ
54 ..450
54 .. '.1
l .... On
,55 .. 394
16.. 742
31 .. 1.21
19.. 531
""0 .. ' , ,
42 .. 441
'3."'1
4'. "'.
"7 .. 0.21
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
.."""
0 .. 000
0 .. 000
0.000
0 ..000
Dfc. 11~ lf66i Hareb .31. lJ78
0 ...000
0 .. 000
0 .. 000
C.....
0 .. 000
0 .. 000
0 ..000
0 .. 010
0 .. 0010
0 .. 000
0.000
em-I
&i
10768.33
,..
51HLtr.'2-B
c...
,..
Heat of Formation
The heat af farm.ation at 298.15 K for Ho(g) is simply the heat of sublimAtion at. 298.15 Ki i.e. Ho(c) ::: Ho(g).
'TI
The
following table: summ.a.ri::ulIII the analysis of the numerous subluation studies by a second and third law calculation. ~ All
temperatures have: been corrected to rPTS-6S.
2sS
' )tcal/mol
2ndl..aw
158.5
156.2.t1.1.j
215'+-21.j66
159.8
162.2.t3.e
158.4:!:2.6
lI.i6.9:U.4
eqn
1601-2291
131.7
"
2089-21193
2293-2673
15S.SH.6
148.8
1SS.9.t0.6
152.4:1:4.1
158.2:1. '+
~
eqn
~
1201-2396
2068-2500
2l1i~-2531
12
10
All studies arl!! based on the Langmuir effusion IM!thod.

AHB
-10 ....20
-9 .. 531"
-4 .. ,7 ..
~.
loniution limit'" 57260 cm- l
-U ....Ol
52 .. 34'
.9.!U4
. '... 615
U .. I61
4' .. 045
'0\0 ... 120
SSSI2{MO+)
0"
-60 .. '61
-,U .. U5
-20 .....9
-1, .. '62
-1, .. 191
-15 .. 112
.1 . . '.0
SS2
l_jHITE
-))6.Z52
-l .... U.!ll
-107 .. ' " '
111 .. 956
114 .. 415
111 .. 0U.
101 .. ,....
104 .. 135
156 .. 14'
155 .. '29
155 .. 691
1'\0
'5,
IAiII!1p
44 .. 024
51 .. '11
52 .. 9)1
.wi"
1", . ,.0
46 ....'
'2.676
6111'
157 .. 4'.
151 .. 40'
157 .. 296
41.461
4' .. "'
52.4Q2
0 .. 009
0.506
11. .. 003
.0 "
4.1 ..... '1

43 .. 6'.
'0 .. l1'9
50 .. 7"11
~n .. 14'
!U ..489
'ZeUS
8"-"'"
151 .. U5
151 .....4
157.550
1".. 500
ItY.I'a
j: 0.9 xcallmol
.
:: 157.5 .t 0.9 ked/mol
29S 15
Electronic Levels and Quantum Weight
-I .....
-0.. , . .
-0 .....
0.000
INfllu.n
"'.916
4100
.700
UOO
-((;'-11". .)1'1'
"' .. 4'U
4000
....
------
6.Hf
529S.15 ~ 43.!.f61 :t 0.01 {:'a1/(1I101 'iO
Ko
(Ao)
157.8.tO.8
lS9.4d.2
rn
::D
Drift
I:
~)
-0.7
-2.6d.6
-0.H1.1
::z:
rn
S.HO.S
I:
8.8
,..,...
(;
0.1$0.7
2.3U.6
;:lID
A mass spectrometric study of the heat of sublimation of molybdenum (!) yielded fJls 2S00 :: 141+.H2.2 kcal/mol; correcting to
298.15 1<, we calculate bHs
= 11+9.8 ked/mol.
We adopt lIHs
'" H,7.5:tO.9 kcd/mol from a consideration of five studies (!. ,! .!. !. 1) Brewer
29S
0.2 kc:al/mol less positive; however his vapor pressure analysis is based on the 1'91+8 telllperatut" scale.
298
'E)
,...
has adopted a value
rn
jII
Hcat Capac! ty and Entropy

The electronic energy levels iU'e j&iven in the cOJ1!.pilations by Moortl (!, ~). Although \ile have only listed the ground
state, first excited state, higheet observed excited state, and the ionization limit for Ho(g). all levels listed by Moore
(9. 10), as well fiS estimated levels, are USGd in our calculations_ The observed levels are too m.unel"OUS to list completely.
~ e~nation of the estim.a.tes for missing levels Buggests that they all lie above 20000 em-l. Our calculations indicate that
.....
I\,)
U)
for Ho(g) the thermochemical functions are independent of the esti..m.ated missing levels (for n := S, 6, 7). the cut-off procedure,
and the inclusion of n '" S, 1 levels up to 3000 1(. The free energy function is essentially unaffected up to !.fOOO K. The
reported uncertainty in 5
i5 due to uncertainties in the ~a.m formula weight and the fundamental constanta_
Exten:sion of
II:
"U
"U
298
6000
,...
these calculations above

K !ll.ay require consideration of the higher excited states and utilization of proper fill and
cut-off procedures <ll). In fact, the inclusion of some higher states (n ::: 5. 6. 7) and consideration of various cut-off
procedures leads to calculational differences in the frel!! energy function of roughly 0.1 cal/(mol K) or greater lit temperatures
in excess of 7600 K.
The thermal functions adopted here are the same as thoae of Brewer
rn
I:
rn
<.!3)
z0004
~
L
C. ZviJt}cer, Physica. 1.. 71 (1927).
2. H. Z. Jonea. I. Langmuir. and G. M. J. Mackay. Phys. Rev. ~, 201 (1927).
3. P. A. Yonella, A.D. Miller, and. H. A. DeCrescente, J. Che Phys. !:!.!. SS9 (1964).
ll.
5.
6.
1.
J. W. Edwards, H. L. Johnat:on, and P. 'E. Blackburn. J. kIa. ChelA. Soc. ']'~, 15390 (1'35'2).
L. NOrTis and A. G. Worthing, Ph,ya. Rev. ~, 323 (1933).

R. J. friea, AEC Accession No. 13029,. Rept: No. LA-3423, January, 1966,
t. la. Dekhtyar, V. N. Kolesnik, V. 1. P6toka., and J. 1. Silant'ev. High Tel!l'pcraturu ll~ 870 (l9714).
!!"
e.
T. P. J. H. Ba.beliows)cy. Phydce.
9.
C. E. Moo-ret NSRDS-NBS 35, Vol. III, Reissued 1971.
U60 (1962).
10.
11.
C. E. Moore. NSR.D$-NBS 311, 1970.

J. R. Downey, The Dow Cheaic-.l, Coapany, Tbersal Razearcb. AFOSR_TR_78_0960, Karch, 1978.
12.
~Na:I'~!:;~o:n:/S;~~i!b';;.=~ ~iV;:!~:~ ~~~:~~:~e~o;a:~i~~io~n~~!!Ico~~a:t~r:f:;'. Berkaley;
M
0
Intemat:l.au.l AtCllic 'En4ll"&Y A&ency, ViUlll4,. Aw;'tria
.f'J
CD
II
N
...
,.
')
troLYBDEHl1li, UNlPOSITIV.r: lOll (Mo'
MOLY.DEMU",
UNIPOSITIVE
(IDEAl
GFW-95.93945
it.
......f
IE
:)
i.t
...
..,it
T, K
GAS)
~--~--Cp"
so -(G"-II"_)fI'
11"-_
----4111"
-.1 .. 411
320 .. 8)0
<>01"
lIHfO :: 320.83
"0
<Mo)
ION
GFW
(IDUL GAS)
S~98.15
= 43.155
.t
:I:
95.939~S
0.9 ked/mol
JIll 0
6Hf298.15 ::. [312.696] ked/mol
0.01 calf(mol K)
Electronic Levels and .. ~ua.ntWll Weighte
~
6
.... K.
!i.Jt....!L..
Ii
S512
'0ll:?
11783.35
2FS12
86566,21<
'00
200
"8
,.0
'.0
5.0
.0.70.
8""
4 .. '968
41 .. 155
43 .. 155
0 .. 000
322 .. 696
lIO ... JlO
-22l' .. 511
4 .. 968
4 .. 968
4 .. 968
''1 .. 116
44 .. 615
45 .. 1'2)
43 .. 155
43 .. 350
4) .. 718
0 .. 009
0 .. 506
1.00)
322 .. 103
32] ... Ul
3lG~303
-226 ... 053
306 .. 10'9
323 .. 495
301 .. 8U
-167 .. 24.
-131 .. 921
0\ .. 96&
'\6 .. 62tji1
4 .. '966
4 .. 'i6E
41~395
44 .. 130
," .. 5 .. )
4 ..... 942
45 .. 321
45 .. 610
1 ... 500
1. .. 996
2 .. 493
2 .. "0
3 .. 4.1
lZl ... Nt4

lZ4 .. ,ZI,7
321\ .. 561
32'\ .. 1'"
125 .. 215
291 .. "3
293 .. 010
2 .... 529
28"' .. 005
46 .. 019
\6 .. 339
46 .. 642
46 .. 92.
47 .. 201
3 .. '91"
4 .. 410
4 w 9n
5 .. 414
5 .. 972
325 .. 525
325 .. '20
326 ... 101
326 .. 366
21'''' .. 1S2
326 .. 6i'l>
260 .. 92)
2'6 .. 240
47.440
6 .. 410
6 .. 96'
1 .. .nO
7 .. '913
8 .. "'80
326 .. IU
321 .. 050
2SL.542
-)4 .. 35')
24>6 .. 828
321.238
242: .. 104
327 ... 402
237 .. )69
32J.5"
252 .. 621
-11 .. 1'J1
"29 ...395
-,27 .. )03
-25 .. 420
lZl .. 66]
12J .. US
22" ... 87'9
2Zl~lZ4
3Zl' .. 8Z1
327 .. 864
3.2:1 .. "0
208 .. a.6
3.21 .. 865
327 .. 811
32}.101
.:u a.. 960
319 .. 191
20"' .. 015
1" .. 325
19' .. ~8
1'9 .. 821
185 ...371
319 .. 445
)19 .. 124
320 .. 0]0
)20 .. )65
)20.129
180 .. 906
116 .. 4>32
171 .. 949
1.1 .... 51
16.2 .. 955
-iZ .. 754-lZ .. O'O

-U .. )88
-10 .. 1'64
121 .. 124
)21 .. 549
158 .. 4412
153 .. 916
1.4' .. )80
1401t .. Sl1
140.26'
-9 ..61.9
-".09(
-1 .. 591
- ... 11:6
-r .. 66'"
321.. 51'3
32.... 158
32"\... 71..
)25.... 20
32 .... 095
l)!!i ... 6iK
-1 .. ,Z)]
Ul.1Oft
-6 .. 12.1
-6 .. -1>29
..... 054
- ' .. 6'4
126 .. 796
32' .. 522
528 .. 214
329 ..048
U8.569
112.600
107.935
103 .. 255-
48~058
'\8 .. ~3
900
lOGO
4 .... 966
'"
0\
HOD
1200
1100
1400
1,500
\ .. 968
4 .. '969
4 .. 910
..... 'ill
.ft .. 917
"9 .. 6~O
UCO
4 .. 916
4 .. 9'99
51 .. 503
51 .. 806
52 .. 092
S2~ 165
52 .. 625
17CO
UOO
19<10
200'0
5 .. 020
2100
5.145
ilOO
5 .. Z14
Z300
2"'0'0
2500
$ .. 300
5 .. 40'5
'5~050
5.091
4-9 .. 1,61
50~on
50 .. 410
SC .. 83t
!U .. lt2
48 .. 592
B .. 3""
S) .. 576
53 .. 199
'48 .. 9'5
49 .. 172
4'9 .. 153
" .. 528
5 .. 672
51t .. 01,9
S~ .. Z36
54 .. 452
54 .. 667
)000
6 .. 45]
HCO
3200
6 .. 696
6 .. 951
7 .. 233
34CO
7 .. 522
7 .. 823
361;0
3100
3800
]900
4000
... UJ
8 .. 4'0'
4100
, .. 729
UI .. 040
10 .. )42
10 .. 634
10 .. 91'3
"':lOO
HOG
40\00
4S00
46CO
4no
4600
,,'900
5000
8 .. 710
9 .. 092
'9 .. 4lZ
11 .. 117
H .. 426
i l .. 658
11 .. '12
12 .. 068
5100
'200
'5300
5400
5500
12.2"
12 .. 401
12 .. 538
5600
,..,00
U .. 117
.-
12 .. 6506
1.2 .. 7'6
50""
,u.,,,,,
oeo
U.",'6
12 ... 992
!i900
41 .. 1"2
5 .. '21!1
5 .. 831
6.022
6 .. 228
3500
47 .. '42
48 .. 168
"'8 .. )14
52 .. 814
53 .. 115
2600
,2100
280'0
29DO
noD
47 .. 707
8 .. 9'92
'9 .. 510
1'11 .. 035
lO .. S70
u .. nl
11 .. 6""
'9 .. 698
49.8M
12 .. 252
5.0 .. 0'26
13 .... 57
51t .. 8111
50 ... 11,.
U~091
55 .. 0~H'
!55 .. 1H
55 .. 532
" .. ?S2
55 .. 974
50 .. 339
50... 491
50 .. MI
50 .. 718
14 .. H8
U .. 4:U
16 .. 140
).6 .. 878
50~9J.3
.n .. .645
56 ... 1.99
56 .....26
656
5& .. 888
51 .. 07'
:51 .. 21.8
51 .. l'}8
51 .. 496
51 .. 6)4
19 .. 272
2:0 .. 133
21 .. 026
'6 .
51' .. 122
57... 338
~U~59J
57 .. 8}6
58 .. 018
58...120
51 .. 562
58 .. 1106
5'9 ... 049

" .. Z91
59 .. 535
59 .. i14
6c .. on
6Q .. Z'1
60
.. "'1'
60 .. 719
6C .. HO
61 .. 118
61 .. ",02
61 .. 624
61 ... 8"2
51 .. ??1
5i .. 9Dl
52.042
'52 .. 176
52 .. 310
52 ... 4.3
52 .. 157"
52 .. 709
52 ... "0
12~84'
U~44)
U .. 951
U .. 908
23 .. 1.7
24 .. 916
25... 965
21 .. 04113
28 .. 141
.2:9~217
310 .. 4J2
:U .. 609
5.2 .. '912
32 .. '06
53 .. 10)
53 .. 233
53 .. 364
53 .. 493
1" .. 021
)S OI lS4
36 .. '01
11 .. 161
19... 032
~53 .. "23
.53 .. 751
'5] .. no
'4.. 007
S/t .. U5
54 .. 2:61
DIIe. 31, 1966;
",O .. U1
U ... H'
ii2 .. 1'1
44 .. '81
,., .. 486
)larch
3l~ .. OO'
322 ....'1
321 .. 019
181 .. 995
Utjil ... 409
27'9 .. 444
210 .. 2)2
265 .. 581
211 .. )6'
2U.607
1,26.'$00
121 .. 812
Ul.24'9
'8 .. 560
9'5 .. 015
93 .. 2&0
-1138 .. 342
-u .....u
-18 .. 821
-61 .. 96'
-61 .. 012
-'4 .. 601
-49 .. 215
- " .. 649
-40 .. 13l
-:noon4
-23 .. 115
-22 .. 1.6"
-20 .. 749
-19 .. 4'51
-11 .. 251'
-11' .. 155
-16 .. 11'1>
-U.US6
-.14 .. 306
-U .. 504
i\
lies mainly
the uncertainty for flHfo0l.o,g). Brewoer (1' has used the same IP value.
+_
AHf
tHo ,8) is ohuined from l!.Hf 010,g) by using IP(Mo) with JANAf (1) enthalpies (H{j-Hhs' for Ho(g). Mo (g). and e (g).
29S
bHr
(Ho = Ho + .. e -) differs from a room-temperature threshold energy due to inclusion of these enthalpies and to threshold
29S
effects discussed by Rosenstock e1' 41. (~).
flHf298 should be chnged by -1.1081 kcal/mol i f it is to be used in the ion
convention which excludes the <l!!nthalpy of t'he electron.

The electronic energy levels are given in the compilations by Moore (2. 5).
state. first excited state. highest observed excited sta:te:. and the
ioniza;io~
(")
Although we hellie only listed the ground
limit tor Ho" (g), all levels listed by Moore
(2 ~ 5). as well G.S estill'lc'lted missing levels, are used in our caleulations.
The observed levels are too nWllt!rous to list
An examination of the: estimates for JIIislSing levels suggests that they all lie above 50000 em-I.
Our calculations
indica'te that fol' Mo+(g) the thermochemical functions are independent of the esd.metted missing level& (for n = If, 5) and the
c~mpletely.
cut-off proceduN! up to ~20a 1<. The free energy function is essentially unaffected up to 6300 K. TIle reported uncertainty in
5
is due to uncertainties in the gram formula weight and the fundamental constants. brtension of these calculations above
298
6000 K may require consideration of the higher excited states and utili::t"tion of pl'Qper fill and cut-off procedures (). In
fact, the inclusion of some higher state (n :;' 4. S) Gnd consideration of various cut~off procedures leads to calculational
differe.nces in the free energy function of roughly 0.1 cal/(mol k) or gN:atel' 41: tempera:tures in excess of SOOO K. The!! thermal
functions adopted here are the same 4S those of
Bre~<tr
c:u.
-5 50
-5 .. 0I.tjiI
References
1.
JAMAr Thermochemical Tables:
2.
Ho(S). 3-31-78; a-tgl. 3-31-77.
C. E. Hoore, NSRDS-NBS 3~ (1970>-
!.
3.
E. R. Cohen and B. N. T&:;,lo1', J. Phys. Chem. Ref. Data
1I.
H. M. Rosenstock. K. Dr-axl. 8. hi. Steiner, and J. T. Herron 1 .1. Phys. Che:m. Ref. Oat'.!
S.
C. E. Hoore, NSRDS-NBS 35. Vol. Ill, Reissued U7l.
G.
7.
J. R. Downey) The Dow Chemical Company, Thermal Resea:reh, AFOSR-TR-78-0960. March, 1978.
L. Brewer, Materials and Molecular Researeh Division, Lawrence Berkeley L.aboratory. University of California. Berkeley;
GG3 (1973).
!,. Suppl. 1 (1971>-
~I"s-onal com:munication of preliminary draft of review to be submitted for publica:t::ion in Atomic Energy Revi@w,
International Atomic Energy Agency, Vienna, Austria.
-4.101
-t .. )96
~ .. IS6
-)
.."'"
.9 .... 38
81' .. 541
1S .. 6J7
-1 .. 131
-3 .... '
-1 .. 541:5.
-J .. .ol
190 .. 815
191 .. 189
8.J.126
&l .. 1l0
1"9 .. 811
17 .. 96'
16 .. 0].2
-1 .. 268
-J .. U?
-J .. Ol0
-2 .....
-2 .. 169
Itl .. U9
(91 .. ',"
191 .. 912
Heat of Fonna:tiol"l
The adopted heat of fOl"J!lation .6Hf O is calcuhlted fl'Olfl the equation Mo(g) " ~o+(g} + e-(g) with l!.uxiliary data (:!.). using
an ioniution potential of IP :: 57260%10 C1I\-l U63.71S::t.0.03 ked/mol). This ionizartion potential, as reported by Hoore (!.)
in units of em- l , is converted to units of kcal/mol using cu:rrent CODATA fund.amental constants !.~). The uncertainty in Mlf8
-10.175
119 .. 804
190 .. 182
190 ... 540
91. .. 32'
ionization limit:: 130300 cm- 1
::no 1978
~o+
::t
~
1'1'1
!!l,..
r
KOLYBDDltm. UNINEGATlVE ION O{O-)
~OlYBDE""M,
(I
GAS l
DEAl
ION
UNINEGATIVE
"0
("0-)
GFW-95. 9Q055
(IDEAL GAS)
GFW
AHf~
Ground State. Config:u.rAtion 6 SS12
Sho.u = 43.155
0.1 e&lI(mol K)
II!
= 9S.9IHtS!i
134.055 i 1i.6 keal/lIDOl
6Hf298.15
:it
M0-
[132.959] keal/mol
Eleetronic Lavale and JUMtUII. WeiAAt8
.....
T, II
"'
.. "0
50.007)
46 .. 01.9
46 .. ]]9
"~' ..2
46~921
4 .. 968
4 .. " .
4 ... __
96'
4.
,,)
so .. "'o
9] .. 604
-U .. 6)8
12"' .. 16.
12101180
lZl .. 57C
121 .. 734
120 01 812
' l .. Ml
8' .. 526
-12 .. 504
-11 .. 509
.5 .. 634
11 .. 756
-9.. 150
-9 .. 152
U' .. '82
119 .. 060
111 .. 106
lU0I1U
116 ... 081
81 ... 21
10 .. 132
71 .. ]15
16 .. 671
75 .. 01"
-1 .. 5-U
-7 .. "0
-7 .. ""'"
-6 .. 912
- ... 55.
IU.. on
tU .. 190
112 .. 691
10201140
1l.. 1N
1'1 .. 8141'0 .. 276
61 .. 195
67 .. 6'6
-6 .. 16'
-,'OIU
-5 .. 485
-5 .. 184
53 .. 0'"
'3.. )05
'3 .. !U.6
5l .. n9
4 .....
5) .. 91.4
.... 51.
... 961
... 968
' .... 101

54.. 282
54.. 4>5'
' .... 25
4 ... 682
49....43
.... 999
50 .. 150
541 .. 11'
" .. 091
!!li5 .. Z47
55 .. '91
50 .. 291
50 .. 440
SO .. 5'"
'0 .. 114
1,.13.'920
. . ,.'6
14.. n)
5O.-
'5 .. 53l
55 .. 661'
" .. 79'
5501'2.
S6.. 0S4
50 .. '1'4
51 .. 099
51.221
5,1. .. 340
'1 .. 456
H .. l'U
56.1'96
'6... U
56 .. 527
!5ienO
51 .. 6,1
4 .. 968
3500
4G961
4 .. 968
1600
... 961
:nco
4000
4100
"lao
... '6.
......
... 961
... 9'1
...... 96'
96'
"'00
"400
4'00
4 .. 968
4 .. 968
4 .. " .
"600
......
noo
.. eoo
49GO
'000
51ao
5200
5300
,,,CO
5500
5600
nao
SlOG
"00
6000
54.. , . ,
" .. 63'IJ
4 .. '
4 .. 961
56 .. 74'
4 .. 968
4 .. 961
51.062
4-..
96.
......
......
4 ....
56 .. ."
56 .. '60
51'.16)
~n.261
SA.HO
51,,'96
52 .. 000
52 .. 102
52 .. 202
52 .. 300
52 .. 3196
52 ..... ..
513
'252.... 6.,,,
52 .. 763
1 .. <\55
.... sz
9 .. 4 "
9 .. 945
1O.. 1t42
10.'939
11 .... , .
11 32
12 .. <\29
12 .. 926
13 ... 423
I)o .. ",aa
101,,'.0
'1 . ,,.
66 .. 501
15.410
U .. 9D1'
99 .. 240
9111 .. 340
91' .. 440
'4 .. 331
63.292
62 .. 274
1 ..... 04
96 .. 540
16 ... 900
" .. 640
'4 .. 7",0
9] .. '40
92 .. ,,,0
61.,z1J
60.31'
'9 .. 3'4
17 .. 3'"
17 .. 8'1;
18..3191
11 .. 888
19.. 314
19 .. 1"
20 .. 311
20 .. 115
2l .. UZ
'Z .. 040
t l .. 14O
90 .. 240
89.. no
8111 .. 440
17 .. '",0
Zl .. 168
86 .. 6.w)
22 .. 365
2z .. 861
83 .. 140
84 .. "0
-S1.. 333
,U.3'.
2) ..
1"
2".. 352
4 .. 961
52 .. 151
52.931
.24 .. 14'
Z5.. l46
Z5 .. I'U
0\ .. ' "
...
9'1
4 .. 968
4 .....
51 .. 726
51 .. IU
51.,900
51.,985
58.,068
53 .. 022
53 .. 105
53 .. 1,7
53.. 268
51 .. 341
zy .. n)
Z6 .. 339
2' .. 8H
Z1' .. 130
ZI .. )21'
-5 .... "
-".')4
-61 .. 281
-6,z..6'2
-tl4 .. 0Y2
""" .. 512
-'6 .. 912
-68 .. 482
-10.. 010
-1t.5
'i
-41 .. '31
-35 .. 0)0
-29 .. 950
"26 .. 01.1
-,22 .. 819
-1 ........2
-10 .. 6:U
The. hea.t of formation AHf8 is calculated from. an adopted electron affinity of HoCg) of EA=l. 0:1:0. 2 .v (23.06t1i.61 keal/1D01)'
This va.lue has been ree1lllD.ended in the critical com.pilation by Hotop and Lineberler (!.) baed on the self_surface ion bat ion
study by Scheer (.V and .. re-evaluation of a seti-empirieal extrapolation (ZoUveg horizontal ana.lyaia) by Hatop and Lineberger
(1). Ros.n~tock at &1. (~) and Hassey (~.> reference additional extra.polation/interpolation studies which.yielded electron
affinities in the range 0.86 - 1.3 eV
~Hf29B 010- .s:) is obtained from MffO (Ko,g) by WIling EA (l'Io.g) with JAMAr (~) enthalpies (H~ - Riga) for Ko-(,', Ko(g)s
and e-CgL 6Rr298 (110- = 1"10 .... -) differs from a :room-temperature threshold energy due to inclusion of these enthalpies and
to threshold effects discussed by Rosenstock et 41. <.!>. llHf
8hould be changed by +1;~81 }ccal/mol if it is to be used in the
ion convention which excludes the enthalpy of the electron.
2U
.5.....0.
References
1.
H. "otop and W. C. Lineberger, J. Phye. Chem.. Ref. Data
2.
K. D. Scheer, J. Res. Nat. Bur. Std. 711A. 37 (1970>3.
....
11\,3
en
c:
."
."
U-
rn
i!II:
I'f'I
!i
-2._
-2.329
50 .. " ,
5' .. &1'0
-z . . z"
51.604
59.161
62 ... "%3
-2 ..... '
-2.]21
-Z.U5
-2 2J
66 .. .,1,
69.144
-2.515
-2 .. 561
-2 .. Il00:5
n.5JO
73 .. M,z
-z .... ,
64 .. 4'2
U-
I'f'I
!h
-1 .. S6)
-3",4'"
-2 .. 22'
8::E:
~
-) ... 89
-2 ... 501
-2 .... 13
i!II:
-40 .. 061
52 .. n1
51.'19
51 .. 159
55 .. 375
6.
-1 .. 720
-3 .. 022
-Z .. 90'
-2 .. 796
-2 .. 692
-2 .. 594
50 .. "'U
S.
::a
~U-
H. M. Rosenstock, K. Draxl, B. W. Steiner, and J. T. Herron, J. Phye. Chell!. Ref. Data !, Supp. 1 (1977).
H. S. W. Hassey, "Negative Iona," 3rd ed Cambridge University Prase, Cambridge, 1976 .
E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data !. 653 (1913).
JANAF Thermochemical Tables: Ho(g), 3-31-78; e-(g>, 3-31-77
-41 ..
56 .. 414
55 .. '34
5' .. 004
54 .. 19"
53 .. " '
"ft
-I
::E:
II:
539 (1975).
619
-,.",+6"
-,. ... l61
-) ... 216
-3 ... 145
,..~
I'f'I
!.
-4 .. '27
58 .. 4"
51 .. 55'
c..
I'f'I
Heat Capaci!V and Entropy

The. ground state configuration for Ho-Cg) is given by Hotop and !...ineberger (U and Rosenstock et a1. (3). The thermodynamic functions of the negative ion A:rft calculated using the: recent CODATA fundament;l constants <.~) and aaull.llldng the Ho-(g) "i8 an
ideal bOnatomic gas. Lacking any experimental evidence a.s to the stability of any excited state8, we. aSIlIWlled no stable excited
states exist.
If.
101010"%0
lOO .. 1~
"'.351
51 .. 452
516M5
51 .. 636
4 .. 968
1..1.7 .. 627
6 .... 8
6 .. '964
7 .. 461
? .. n l
!JZ~n]
4.96'
-90.0U
- " .. Ml
-51. .. 414
-ZO .. )42
-1 ... 2U
-16 .. 4S'
4 .....
4 .. 968
4.968
4.968
4.968
.....
123 .. 560
120 .. 511
102 .. .1"
100 .. 109
97 .. 11.
95 .. 71'
2100
2200
......
4.'"
-90 .. 'U
121"'20
127 .. 123
lZ6 .. UO
125 .. 61"
124 .. 9)4
.8 .. 161
48 .. 183
1t9 .. 165
U2 .. 9II!t8
132 .. 362
1311 .. 152
!.i.t...E.!L-
S512
Heat of ForllWltion
123 .. 611
3"'84
4 .. 4.0
4 .. '77
' ... 41"
' .. '91'1
52 .. 610
"1 .. '81
1)2.. ' "
U4 .. 1."
52 ,.
49 .. 143
1)", .. 055
11201200
109 .. 632
107011,...
10.... 733
4 ... 961
48 .. ,,0
41 .. 18.
1211 ..1].
12' .. 117
128 .. 504
47 .. 201
.1 .. "2
.!!!!.
lAalllO
Ul .. U7
47 .....60
47 .. 106
......
~------MfII"
6GI"
1 .. '00
1.. 996
2 .. 493
2 .. 9'90
1."%'7
51.0111
]100
1900
...~
4 .. ' ' ' .
44 .. "2
51 .. '02
51.0.03
52 .. 017
~oo
:'"
Z
.... 130
44 .. ,.1
4 .. 96'
4 .....
4 .. _ .
noD
47 .. 395
48 .. 05'
16120
11'00
1800
1900
2000
!lOa
III
" .... 29
4 .. 968
" .. In
:1300
H .. ' "
4 .. 96'
4 .. 968
28ao
2900
.3300
f:'"
4 .. "'8
HOD
1500
,2700
0 .. 00'9
0 .. 506
1 .. 003
......
2600
:r
43.. 15'
0 .. 350
J21
..U,... ,."
uoo
..n
0 .. 000
4' .. 161
2.0Q
2500
II
4) .. 155
u .. nl
1100
:r
4.968
4) .. 155
.5 .. 7,n
noa
'<
4 .. 968
" ' .. 6 is
1200
11"-11"_
-1 .. 411
.0. .... 96.

.0.'0. .....
......
lOGO
~
"CI
------~----Cp"
S"
-(G"-II". .lIT
-2."0
Hardi 31. 1978
"0
...
CD
UI
at
M
QO
f0-
r
::III
J
<:
.......
~
!-'
....
MOLYBDENUM
(CRYSTAL)
T. K
DISULFIDE
GFW=160.06
------~-----Cp.
S"
-(G"-Ir. .l/T
0.000
3el05
11"-_
.ur
-2.5ZI!!
-6'~lI!24t-
.........
-2 .. 321
-65 .. 563
~&4~H
16;~.nt
l'h'5'
-1~313
O~OOO
-6'~841
14&'~'
-66~OQD
Q~02'
1.5&570
1 .. 1#21
11.150
23~)n
16.168
1 .. 304
-66.003
-67.1'96
-68.001
-6].839
-6].05'5
-6h934
46.506
16.410
IS.OAt'
19.622
14 .. 955
26 .. 5",3
29 .. 281
18.140
:1.9.540
5.0-U
6. .. 8U
-68.600
700
17 .. 590
17 .. 930
U.220
-60 .. 659
-5 I1h291!11
.00
1.0:).)
18.410
18.100
31.695
33.11'55
20"'12
22.232
10.461
-95.425
-95 .. 129
35.313
23.494-
12.320
-94.831
22 .. 095
18 .. 513
Uh465
13 .. 513
1.10-266
HOO
18 .. 910
1 120
19.320
37.605
39.260
-40.198
1~20D
16~lCl
-'4 .. 52'-'
26.934
100
zoo
z
3
50.
1200
5.148
12&3'0
lS.190
1'.22:0
24 .. 696
2'~11tZ
8 .. 626
-69.063
-'i.... 226
-93 .. 927
19.520'
1t2 .. 231
27.916
19.710
43.591
28.972
18.aZ4
19 .. 966
21.921
19.900
20.090
20 .. 270
"'''' .. 86'9
"'6 .. 081
1800
"'7 .. 2H
19"0
Z!).IIft60
29.926
30.141
31.1'20
32 .. 566
33.351
23.908
25.901
27 .. 925
29 .. 962
:32.017
-92.78'"
-92.: .. 522
-9Z .. 271
-92 .. 034
34.167
34.927
14 .. 090
36 .. 1181
-91 .. 813
-91.ls12
3' .. 66')
36.376
311 .. 291
fe.O."l'll
-Ql .. 426
-91 ~2b5
1300
'400
1500
1600
1700
ZOOo
ZO.MB
2100
2200
20.&20'
,....
2300
21 .. 010
21.190
21.370
48 .. 335
1t9.389
50 .,01
51.314
52.:n2
5}.211
-60.212
-55.893
-5i.5S1
AHfo ::: _65.3
AHf29S.15 ::: _66.0 t 0.6 keal/llol

6.Hm0 ::: unknown
M0 S 2
:I:
I LltFi NITE
142 .. 290
10.!H6
46 .. S04
:v.~"'51
Zl~On
The adopted heat' of formation is from Brewer (1) and is tl weighted average of calorimetric (2) and equilibriUll'l (~) values.
OIHare et c'!tL (!) obtained AHf
::: ~65.B.n.2 }(call;o! using a fluorine bomb caloriIneter. Larson-and Elliott (~) studied the
29B
equilibriUJlll, Ho0 {c) '" 2 S02(g) .::. HoS (0) + 3 02(g) via ~mf technique (1051-1372 1<); using auxiliary data '1. ::) Brewer
2
2
calculated 6Hf S'HoS ) =: -SG.6iHO.6 kc.allmol from their results. ThermodYnamic analysis of other calorimetriC and equilibrium.
2
29
measurements (!. - 7) are sUllllUArized by DiMare et al. (!.) and Hills (!) .
Hea.t Capacity and Entropy
The ad.opted values of Cpo are from Brewer (!) and are based on experimental Cpo data C6-3l16 K) of McBride and We60trutfl (~)
and high temper,sture enthalpy data (523-1204 10 of FNdrickson and Chasanov (!.!!.). Cpo values z:bove 1100 K are .extrapolated .
The recent enthalpy data (500-1700 1<) of Vclovik et a1.
(ll'
agrees wi"th enthalpies in this table to within !2\ to 2000 IC
Older Cpo da'ta of Smith et al. (12) and Anc'ierson (13) contAin considerable scatter and are given no weight.
The va.1ue of S~9a is Obtain;d' from the appropriate integration of the adop.ted Cpo data based on Sic = 0.012 cal/(mol Xl.
-47.2JT
-42.951
9 .. 315
-38~691
6.504
5.H.
Mel tins Data

The crystal structure of MoS'2 is (hPS). Hering a.nd l..evialdi (~) have shown that nonstoichiornetric SUlfur-rich
modifications (which have essentiallY the hP6 structure with expansion and distortion of the lattice) can be prepared as
3.557
; amorphouS metastable phases are obtained with higher sulfur contents. for information
metastable compositions up to MoS .
2 5S
on other metastable phases. see q) and (!l). According 'to Brewer's q} phasl! diagram the compositional t'ange of stability
-93 .. &3)
-14~4"'3
-93.3-\0
-30 .. 236
-'91 .. 051
0.6 ked/mol
Pearson notation ::: hPS

S2sS.lS ::: 14.96 .!. 0.0'2 cal/(mol K)
"fin ::: 2023 t 50 K [p " 1 t3tm S2(g)]
Heltt: of tOl"8Wl.tion
6G1'
-b!!SelZIJ
-6!hlOl
-64-.532
-63.852
0.000
INFINITe
26 .. 314
l'Io$2
(MoS Z )
GFW =- 160.06
(CRYSTAL)
MOL.YBDENUM DISULFIDE (}oI05 2 )
-l6.03.
-21.ne
-17.694
-13.544
t~8Z2
4~405
Z.1l0
2 .. 140
1.558
-9~406
1 .. 028
-5~
a.SIt'
280
-1 .. 165
2 .. '944
1$042
0.116
-Q.280
-O.~"1
decreases as the temperature increases.

Based on Cannon's evidence {!!) of a melting point in exc!!!n of 2073 K. Brewer Q) adopted a congruent melting point of
2173 K. However. congruent melting is observed only at high sulfur pressures; the melting point of 2173 K corresponds to a
S2(g) pressure of ..... '" atm. Incongruent melting points up to 350 K lower fl'k\y be obtained depending upon the pressure of 5 2 (&>-
(')
::I:
11.j58 K which appears much too low.
~
rn
References
1. L. Brewer. Materials and Molecular Research Division, Lawrence Berkeley Laboratory, University of California. Berkeley.
J>
The adopted melting point is th.:or.t selected by Brewer
q>
for an S2(g) pressure of 1 atm.
Kills (!) adopted
ill
1 atrn value of
per60nal communication of preliminll.ry draft of review to be submitted for publication in Atomic Energy Review.
5.
InternatioThll1 Atom.ic Energy Agency. Vi.enna, Austria; September 29. 1975.

P. A.. G. O'Hare. E. Benn. f. y. Cheng and G. Kuzmycz. J. Chern. Tbermodyn. ~, 797 (1970).
H. R. l.a.rson and J. F. nliott, Trans. AIHE ns. 1713 (l967).
JANAF Thel"Jl'loche.mica1 Tebbe: 02(g), 3-31-77; S02(g). 6-30-61.
R. t.. Nuttall and D. R. Fredrickson, U.S. Atomic Energy Report, ANL-60Z9 09S9L
6.
7.
S.
!. A. Hakolkin. Acta Physicochim. USSR g. 361 (19IJ.O).

J. R. 5tubbles and F. D. Richardson. Trans. faraday Soc. !. 11>60 (l9GD).
K. C. Hills, "Thermodynamic Datil for Inorganic Sulphides, Selenides and Tellurides," Butterwor1:hs, London. 197~.
9.
10.
J. J. McBride And E. F. Wutrum, J. CheJll,. Thel"'BlOdyn. !. 37 (1916).

D. R. fredrieJ;.son and M. G. Ch634nov. J. Chern. T'hennodyn. !, 693 (971).
L. S. Volovik. V. v. fesenko s A. S. 9018'41'. S. V. Droz.dova, L. A. KlochlcoV' and V. r. Primachenko. Chern, Abs. !Q..
2.
3.
1.0.
11.
12.
l30Ut (1979).
D. f. Smith, D. Brown, A. S. Dworkin, D. J. Sasmar' and E. R. VanAr'tsdalen, J. AlRII!r'. Chern. Soc.
13.
T. Anderson, J. Aller. Chelll. Soc.
14.
IS.
J. Hering and A. Levialdi, CR Acad. Sci. Paris ~. 79B (l9!Jl).

M. Hansen, nCon&titution of Binary Alloys." McGraw-Hill, NY, 1958:
!!
l!.
1533 (195).
486 (1937).
R. P. Elliott, ibid., first suppleJrl.ent. 1965:
F. A. Shunk, ibid., second supplement, 19S!L
16.
P. Cannon. Nature
.!!!'
1612 (1959).
JW1e 30. 19'8
MoS 2
!!I
r
(CRYSTAL)
DD10LYBDENUM TRISULFIDE (Mo:zS3)
DIMOLYBDENUH
(CRYSTAL)
T.
I(
TRISULFIDE
-------~~----~
-1(;-11"_)"
Cp
S"
8"-11".-
100
200
Mo ZS3
(MoZS3'
GFW-288.06
ABl"
GFW '" 288.06
PeaNon notation'" mPIO

S298.15:: 77.146 :t 2 cal/(Itlol 1<)
Td '" 900 1 itO 1.<
Tm ::: 20BQ :t 20 )(
bHf 29S
'" -97.3 j: 2 kealllllol
15
~Hdc ::: -2.307 kcalltaol
lllbflo ::: 31. a .t 10
,
&G"
"",1(.
2<,.
Z6 .. 122
27 .... 80
21 .. lt80
0 .. 000
-91 .. JDO
-9i;.564
69~
26 .. 168
2.8e074
29 .. 380
27 .. 642
27."0
28 .. 533
30.'71
0.048
2 .. 168
-91&30~
-9It.51t8
-93 .. 54tO
-92. .. 038
68 .. 871
51 .. 107
40 .. 2'29
.. 90 .. 316
-88 .. 480
-90 .. 165
-83 .. 842
-17 .. 599
32 .. 897
27 .. 624
2" .. 6)2
20 .. 359
Rager and Elliott
Stubbles and Richardson (:U

Fouilurd and Perrot (!)
1119 - 1467
16 .. " '
14 .. 190
11 .. 895
' .. 965
'Stubbles and Richardson <':V

POUillal'd and Perrot (!!)
127D _ 11.170
.00
700
800
900
1M!)
1100
12:00
1300
HOD
1500
30 .. "9
31 .. '\07
32 .. 305
33 .. 168
34 .. 010
3" .. '.:138
35 .. 656
~
.. 1t~8
37 ~l1538~O71!!1
41 .. 865
~7 .. 319
52 .. 085
56 .. 338
60 .. 193
63 .. 132
32 .. 92"
:U .. J21
31 .. 69)
)9 .. 982
"'2..182
!t .. '''"
8 .. 6.n
11 .. 130
."' .. 916
18 .. 190
21 .. S1t9
24 .. 991
28 .. 516
32 .. 123
]!5.4UO
"'".056
-100 .. 211
-101 .. 0lt2
"101 .. 627
"1.,1 .. 021
"'1"0 .. )86
-139 .. 70!5
-138 .. 912
-13lh1""
-131,,378
61' .. 012
70,,078
72 .. ,bIt
15e691
1&.296
4\ .. 292
46 .. 315
" .. 255
50 .. 118
51~9U
39.571
.. 135 .. 6*
53 .. 638
5S .. 305
~3e't25
-13't .. 718
-133 .. 773
-132 .. 805
-136~5231
-71 .... 2.2

-65 .. 3H
-59 .. 2:76
-53&298
-..4t1 .. 381t
317
(8)
-131 .. 815
-29 .. 991
-2".313
-110 .. 806
")80680
3 .. 6'-2
2 .. 791
2 .. 041
56~91b
41 .. (:bll
42 .. 06Z
81.,660
89.,797
59 .. 990
2080
42 .. &97
91.,459
61~168
b3 .. 001o
--.. - - ... - - - - MEl T tNC - - - - .....
2100
2200
2300
2400
4',2 .. 856
91 e868
93 6 860
95 .. 1!138
9761't6
61 ~459
62 .. 8&1
64el17
65 .. 611
63 .. 160
68 .. 165
12 .. 590
-129 .. 783
-128 .. 15"
71 .. 013
"'126~61!5
" .. ,,'to
45 .. 232
(A)
(e)
"'121 .. 112
.... 13 .. 0'98
-1 .. 5&8
-2 .. 01'9
3 .. 359
ft .. 591t
1 .. 363
0.152
o.. 1ge
-G.,306
,.
1523 - 1138
(~)
5~613
80e 779
8,h16-O
85c450
43 .. &48
Reactions:
Temp. Range, K
1303 - 11125
-'tl.53!
-350 .. 136
:nl~e78
39 .. 676
40 .. ~73
58~~17
Reaction
6~901t
1600
1800
1900
2000
Study
McCabe (:!)
Isakova ()
e~320
1700
"7.35)
51.360
55.,*",7
59. blip
MOZS3
The adopted heat of formation is taken fi'OltI the critical review by Brewer (~). His linear regression analysis of
equilibrium d<l't<l. which is based on Cubicciot'ti's sigma-plot method (3.>. yields both AHf 296 and S298' The data used in
Brewer's analysis are outlined below. Auxiliary data are taken from the JANAF tables <.~).
300
.00
'00
3'.~51t
k~l/lJlol
Heat of formation
(D)
c..
,.
1366 - 1612
1030 - 1280
'T'I
1030 - 1280
....;
:::t
2 Ho(c) + 312S (g} " M0 S (0)

2
2 3
2 MoS (c) =. 110 8 (c) + 1/2S 'g)
2
2 3
2
2 1100c) .. 3 HZS(g) " Mo S (c) ... 3 H (g)
2
2 3
2 HoS (c) ... HZ(g) = Ho S (c) t H S(g)
2 J
2
2
::D
31:
o(')
Heat Capacity and t:ltt'OpY

There 4re no experimental high temperature heat capacity or enthalpy studies.
The adopted heat capacity, which is
assumed to represent the high temperature crystal form. is based on the estimate of Gronvold and Westrum (~), Cpo" 26.36 ...
3
7.8S x 10- T - :2.30 x lOS /T2. The value of 5
is taken from B~wer (!.), see above.
298
Rastogi and Ray (!.Q.) measured the low tem~ratlJre Cpo (80-350 K) but report only CP298 =' 33.1 call(mol le:). This value
a.pparently refers to the low temperature superstructure crystal form but is r.ot expected to differ significantly from the high
temperature form. The reason for the 7 cal/Cmol }O discrepancy between the Rastogi-Ray value of CP298 and that adopted here is
not known but i t should be mentioned that the Rastogi-Ray value is well above the classical limit of lSR. Insufficient
information 0)"1 sample preparation and calorimetric technique is available to assess the valid.ity of the Rastogi-Ray data.
The crystal struct.ure of 1'10 2 5 is monoclinic and belongs to spa.ce group P2 im above 310 K Ql). Below 310 K a.ll axes
3
1
are doubled and a superstructure is formed. The heat of transition is reported to be 5 cal/mol (.!.2.).
The stability region for 1'10 5 is from 900;1:40 K qJ to the melting point. Below 900 K the material 'is metastable with
2 3
respect to disproportionation to Ho(c) and MoS 2 (c). Ho....ever equilibriWIII is established very slo\o~ly below 1100 K (!..! .!1) and,
once prepared. 110 2 5 3 may be quenched and stored indefinitely at room temperaturll!!. The heat of decomposi Hon at 900 K ('l.HdO)
for the reaction H0 2 S (c) .... 1/2 MaCe) ... 3/2 H05 (c) is calculated from the JANAF tables (.!).
3
2
Melting Data
We adopt the congruent melting point from Bt'iI!!.wiI!!t' (!.). The heat of :r.elting is estimated assuming an entropy of fusion of
"'3 csl!(g-atom K) as suggested by Kubaschewski et a1. (!V. This gives a heat of fusiOn of 31 kcal/mol and the uncert.ainty is
~
o
::r
estimated to be 10 kcal/mol.
References
II
1.
:II
2.
l:I
:"
...
.!'I
4.
JANAF Thl!!l"'ftIOchemical Tables: MoCc) 3-31-78; MOS (c) 6-30-78; 5 (g) 9-30-77; H S(g) 6-30-77.
2
2
2
C. L. McCabe, Tr.m.s. AlliE. 203, 51 (1955).
R. A. Isakova, bv. Akad. Nault Kazakh, SSR~ Ser. l1-etalll.lrgi Obogasch i. Ogneuporov. 13, 3 (1961).
J. P. Hager and J. R. Elliott. Trans. APiE 239. 513 (1967).
7.
8.
J. R. Stubb1u and r. D. Richardson, Trans.. Faraday Soc. !. 1460 (1960).

G. Fouillard and P. Perrot. C. R. Aca.d. ScL Paris 28lC, 11.1-3 (1975).
3.
J
Juu 30. 1.918
L. Brewer, Materials and Re!\earch Division. Lawrence Berkeley Laboratory, Universi'ty of CalifoI'nia, Berkeley; personal
communication of f-re1irtLinary draft of review to he s.ubmitted for publica.tion in Atomic Energy Review, Interna"tional
Atomic Energy Agency. Vienna. Austria; Sept. 29. 1978.
D. Cubicciotti, J. Phys. Chem. 1.Q., 2410 (19661-
5.
6.
9.
10.
F. Gronvold and E. r. Westrum. Jr., lncrg. Chem . .b 36 (1962),

A. ie. Ruto.c:i And R. K. Ray, Indian J. Cryogenics 1. 111-5 (1970).
11.
12.
13.
N. I'IorillllOto and G. Xulle%'Ud, earnegie !nat. Washington Yeal"book
m
31:
gr;:
I!I
Phase Data
!"0-
:::t
rm
In
....
CD
CO
N
en
c:
"U
"U
rm
i:
z......
Mo S 3
2
R. DeJonse. T. J. A. Popma, G. A. Wisger-as and F. Jellinl!!k, J. Sol. S1:ah Chf!.'m .. 3., 188 (1910>g, 143 (1962).
O. 1(1.lbasohe...ald. J.:. L. Evans and C. B. Alcock, "Metalluvgieal 'Thennochwstry," II.th ed . Pergo!Ul'lon Press, Oxford, 1967,
pp. 210-215
CO
III
Io
'0
::r
C')
DIHOLYBDENUM TRISULFIDE (Mo S )

Z 3
::r
(LIQUID)
GfW
III
f
:""
Ii
fl
....
=-:z
!:I
...
=
I\,)
DIMOLYBDENUM
( l I QUI D )
TRISULFIDE
(Mo 2 S 3 )
GFW=288,06
~----
pbb&Imol--_ _
MO Z S 3
--
I>"
-(G"-II"_)(f
0
100
200
"8
26.122
\3.301
43.301
0 .. 000
-64.60't
-66 .. 585
48 .. 808
300
26.168
43.463
O.. ~8
26 .. 074
29 .. 380
43 .. 301
44 .. 3Yi
"64.608
57 .. 686
-66 .. 5'98
"67 .. 172
-67 .. 252
.ft8 .. 516
36 .. 701
Z' .. 396
000
'00
bOO
700
800
900
1000
30 .. ~49
31.lt01
3iZ.3M
33 .. 168
3~
.. OIO
34 .. 838
51.215
lto .. 39IJ
1'' ' '
2 .. 168
-66 .. 360
5 .. 6"""
-67~521
AGI"
LeeKp
.. S ..
51.149
8 .. 637
-bllS .. 3""
1l~730
55 .. 803
58 .. 003
14.'916
18.190
21.5"t9
-68 .. 931
"'108 .. 325
"'10J .. 690
-101 .. 009
-60 .. 72'"
20 .. 811t
19 .. 157
15 .. 877
13 .. 271
60 .. 113
62.136
6"'.076
65.939
24.991
28 .. 516
32 .. 123
35 .. 810
"'106 .. 276
-105 .. lt98
-l()lt .. 683
-)(13 .. 827
"56 .. 129
-51 .. 603
-'H .. l"t1
-"till ~ 152
1l .. 152
'9 .. 398
1 .. 926
6 .. 67"t
"61 .. 112
"10 .. 126
36 .... 68
37.275
1450
1"50
37.677
37.500
92.832
92.832
66.8,."
66~8-'''
31.683
37.683
IS00
37.500
94.10It
67~
39 .. 558
-102 .. 959
-38$At19
5 .. 596
1600
HOO
1800
1900
2000
37.500
37 .. 500
37 .500
37.500
37.500
96.524
98.797
100.941
102.968
10".892
69."56
71.116
72.71-.
1" .. 253
15 .. 138
1t3~
-102 .. 139
-101 .. :U2
-100 .. 661
-100 .. 008
-99 .. "16
... :JIt$I'-4
-29 .. 9}8
"25 .. 731
-21 .. 592
" .. hM
3 .. Mb
3 .. 125
2 .. 484
1 .. 910
2080
37.SOO
106.363
16 .. 881
61 .. 3108
- - - - - - - - fIIlEl T iNC; - - - ...-----
2100
37.500
106.721
71 .. 110
62 .. 058
-98.,S89
2HO
37.500
2200
2300
'37 .SOO
37 .500
2~OC
37.50Q
37.500
2~OO
2600
2700
2800
2iJOO
3000
3100
3200
3300
"'DO
3500
31.500
31.500
37.500
31.500
37.500
31.500
37.500
37 .500
31.500
31.500
308
H.,058
50~808
5"~558
58.308
-n~1t80
-130395
63 .. 558
.................- DECOMPOS IT (ON ------
65.808
-98 .. 435
-91!1.01t1
-lll.71t ..
-97.520
114 .. 130
116 .. 1~6
117.509
83 .. 650
80.808
-91~31!17
8"' .. 828
8"~558
88.308
92 .. 058
120 .. 091
85 .. 971
87 ... 081
88.161
95~808
-91cJ66
-91 ... "'8...
-U,,".916
-114 .. "'71
121.326
122 .. 517
1Z3.671
121t.790
125 .. 877
69 .. 211
90 .. 233
91e.229
92 .. 200
93el"
99 .. 558
103 .. 308
101$053
110 .. 801
114 .. 558
lJ8~82!l'
-11 .... 021

"'lllc568
'"'113.118
-112.611
-112.227
10 kcd/mol
11 0 2 S 3
is ob"tail'led from. that of Mo S (c){;!) by addition of the heat of llIel'ting and t:he enthalpy
2 3
-9 .. 337
-$.293
"1.269
2 .. 7"5
6.7'~
10.158
1"'.765
tion.
The nllue of 5 298 is calculated by
.!I
The heat capaci'ty of the crystal
C!'>
procedure which is analagous to that for AHf
298
This value i~
is ass'Ul!l.ed below the glass transi-
Mel ting Da.ta

See the JANAf 'table for Mo S (c}(!>.
2 3
Decomposition Data.
According to Brewer'e phase diagram (~), Mo 2 S has II ve't.'y short liquid range at :1 am S2'g), We adopt a decomposition
J
temperature of 2140:!:30 K based on the phase diagra.r:t (,?). Above this temperature "253.) decomposes to 5 (g) plus 4 liquid
2
poorer in ~ulful" than Mo 2 S 3 . At higher' sulfur pressures, the liquid range is much more extensive.
2,
Mo S (c) 6-30-78,
2 3
L. BI'eweI" , Materi",ls Research Division, Lawrence Berkeley Laboratory, University of California, aerkeley; personal
.JANt,r Thermochemical Tables:
colMlunica'tion of pNlim.inary dr"'ft of re .... iew to be submitted for publication in Atomic Energy Review, International
Atomic Energy Agency, Vienna, Austria. Sept. 29, 1978.
rn
~
l>
0.928
0 .. 503
0 .. 110
-0.2400
-O~
568
-.811
18.801
2.3 .. 404
-1 .. 152
... 1 .... 17
-1 .. 105
27 .. 993
32.566
37sJ26
41..611
~ .. 204
-1 .. 973
-2c22it
-2 .. 459
"2 .. 679
-2 .. 885
June 30, 1978
M02S3
::z::
1;;
1.39,*
78 .. 553
19.1190
81 .. 18...
82 ..... 36
73 .. 308
17.058
29a
adopted above an assumed glass transition at 1450 K.
1.
71.729
69~5~
unknown
References
ASSUMED
GLASS JR.tNSJTJON
lOe.At66
110.133
111.729
113.260
101,..29
:::
288.06
difference CH20S0-H29S' for the crystal and liquid.
2"' . "'
"66~859
-(6 .. 3&5
82 .. 833
85 .. 899
88 .. 185
91.511
731
~Hm '" 31.0
30 K [P :: 1 atm S2(g)]
A constant liquid Cp 9 of 7.5 cal/(s-atom 10 is assumed whio.h yields a Cpo value of 37.5 calJ(mol K).
HOO
1200
13CO
l'tOO
35 .. 656
lIHd Q
.!.
~ r-614.60~J kcal!mol
63 .. 139
67 .. 906
72 .. 159
76 .. 0llt
19 .. 552
53 .. 511;
Td '" nllo
The adopted valu-t! of 6Hf
Cpo
,,!If'
f..Hf
Heat of formation
T, K
Jr-H"'_
298 . 15
S298.lS = [113.301] call (mol 10

'I'm ::: 2080 .!. 20 K
DIMOLYBDENUM TRISULFIDE (Mo S )

2 a
DIMOlYBDENUM
(CRYSTAL
TR!SUlFIDE
LIQUID)
-------~~------
_....
2080 to 2llj,O K
Cpo
S"
-(C"-II"_)!I'
0
100
ZOO
2
26 ~ 122
27.ltSO
21$0\50
OeOCO
-97 .. 300
-94 .. 564-
300
_00
0
26~
168
27 ~642
28 .. 07429G 380
21~lt'Q
0.04&8
35~45'
,,91 .. 300\
-99 .. 0'6
-100 .. 217
-9lt~548
600
10.
30 .. " '
31 .. 407
32 .. ]0"
900
33 .. 168
U .. 8M
"-7 .. ).1.9
!;2 .. 085
56 .. 338
60.193
28~5n
30~511
32~924
35~128
tr-II"...
2.168
5~6"
4Hr
AGI"
-93 ~S40
-92 ~O38
31 .. 693
319 .. 982
42: .. 1I!iZ
8.631
11.730
10\.916
18 .. 190
21&5"9
-10] .. 0,,"2
"101 .. 621
-1411&02]
-88 e It80
-1ItO~386
-1i3 .. BU
-139~705
-71 .. 599
l'h991
28.516
32 .. 123
35.810
39 .. !H7
-1385972
"138 .. 19<1t
"137 .. 378
-136&523
"13!ro .. 636
"'11 .. "22
-65e31'"
-59 .. 276
-134 .. 718
-133 .. 113
-132 .. 805
-131 .. 815
-90~31'
-90 e 165
6,.:;n
c...
3Z .. 19.,.
27 .. 62'+
21t.632
20 .. 359
16 .. 959
)10
."
31t
~OJO
63~132
67~Ol.2
noo
34>~838
3!5~b56
36.468
12~96~
1400
l!>OO
37 .. 215
38&018
U~2%
't"'e292
4be:U5
"8 .. 255
50elU
51e911
1(1.00
1100
IbOO
1900
2000
3a~818
eo~ 179
53 .. 638
39~b76
83~160
43.\25
40."'73
41 ~268
42.062
87 ~66Q
89~ 797
55 .. 305
56 .. 9]6
58 .. "77
59 .. 990
'tie35!
51e)60
55 .. "H
59 .. 61 ..
20110
20S0
"'2 .. 697
37 .. S;OO
lOb~)61
61 .. 168
61 .. 163
63 .. 0~
94.00"
---------- NEl TING ---------
2100
37.S00
10& .. 121
b1 .. ~OO
9ft .. 1Yt
"'98 .. 889
2140
)7.500
101.429
62eit50
96 .. 2;S4
---- .. -- DECOMPOSITION --_ ... -
2200
2300
2ftOO
2500
:31 .. 500
37 ~500
37.500
37 .. 500
lOS~"'66
110 .. 13l
111.72'1
113e26Q
63 .. 6.91
6'e67..
98 .. 504
102.254
106.004
109.75.
"9804135
"'9~337
0 .. 928
-915..()o\8
-97 .. 7".
"'97 .. 52:0
"'5.293
-I ~269
2574tS
0 .. 116
-~ 2.. 0
-91 .. 381
-91 .. 366-91 .. 48",
-111t .. 936
6& 154
10 .. 75t!
14(.766
18~801
-111t .. "17
"1~4n
23 .....0It
-1 .. 70$
-111t .. 021
"'113.5611
-lU .. US
-112 .. 671
27 ~993
32 .. 566
-1 .. 913
-2 .. 22"
-2 ..
-2 .. 6n
37 ~500
37 ~500
2700
2:600
2900
3000
31 ~50(l
:31 .. 500
3100
3200
37.500
37.500
3300
:n~500
3ltOO
37~50C
3>00
:H .. 500
37~500
8'~"\!50
91.459
67 .. 560
69.358
114 .. 730
lU. .. 14~
117 e5D9
118 .. 825
lZOe091
71 ~O75
72 .. 118
74 .. l91t
75 .. 807
H.l62
U3 .. 504
117 .. 25011t
121 .. 00lt
12 .... 754
128 .. 50'\
121 e326
122.511
123 .. ,,71
121t.190
125 .. 871
78.""
80.015
Bl .. 321
132.2!5"
82.583
83.805
136.00"
139.7"..
11t3.504t
lit7.254t
... 1]0 .. 806
M0 2 $3
Liquid
68 .. 111
51.107
ItO.,2U
1000
75.697
GfW:: 28S.06
LGsKp
1100
1200
10.016
Het.astable Crystal
Crystal
Refer to the crys'tdl and liquid single phase tables for details.
T, K
'000
MoZ S 3
(M0253)
GFW-288,06
(CRYSTAL-LIQUID)
298 to 900 K
900 to 2060 l(
)10
z:
-I
:r:
1" .. 190
n .. 8"
"'53 .. 2:98
9 .. 9651 .. 3Za
"'''1e384
6 .. 90'<
-41 .. 531
-35 .. 736
-19 .. 997
-2:4 .. 113
-18 .. 660
5 .. 673
1t .. !i9lt
1'1'1
::u
i:
0
(')
:r:
3~6.2
2.197
2 .. 041
1'1'1
i:
-112.221
-13~]9'5
31&}26
'<1.611
It6 .. 201t
n
)10
1a391&
I""'
O.. ~3
IX!
I""'
1'1'1
- .. 568
.sn.....
..... 871
-1 .. 152
CD
CD
N
"'9-
en
c:
"2~eB5
1:1
1:1
~
n
:::r
i:
z:
I""'
1'1'1
II
1'1'1
-I
::I
j
......~
June 30, 1'1178
/12 5 3
...
::
....
=
!=-
i9
J
~
J
~
:-
.......
z:
(DEAL
T, "Ii:
~md
Y{'
____- -
-(Go-H"_l"
36 .. 613
16.613
0 .. 000
11l .. 915
.00
400
500
4.968
4.968
"' .. 968
36 .. 6'"'
38 .. 073
36.614
0 .. 009
)6 .. 808
37 .. 176
0.506
1 .. 003
11l .. 918
113 .. 126
l13 .. lll
108.857
107 .. 460
106 .. 027
'"
1100
1200
1300
1400
1500
1600
+.. 9.0
4 .. 968
4 .. 968
40.968
4 .. 968
43 .. 099
43 .. 531
"\3 .. 929
44 .. 297
'\4 .. 640
I .. S00
1.996
2 .. 493
2 .. 990
3 .. ,,81'
113 .. 412
lU .. S,,"'
113 .. 610
3 .. 984
lO4~S65
103~oao
98~525
-21.'H2
96 .. 983
95 .. 4]2
-l9 .. 269
-17.)80
4.971
5 .. 41.
5 .. 971
lU .. OOO
114 .. 0'97
lUaUS
lU .. ll4
114 .. 356
'93~813
-15 .. 11111l
92 .. 101
90 .. 135
-1041- .. 041-10
-13 .. 220
6 .. 468
6 .. 96"
7 .. 461
7.958
8 .. 45S
114 .. 05
H4 .. 511
H4 .. S83
114 .. 654
114 .. 722
89 .. U8
67 .. 516
85 .. 989
,94 .. 399
112 .. 804
-12 .. 178
-1l .. 258
42.049
42 .. 248
42 .. 439
42 .. 624
<112 .. 802
8.952
9 .. 449
9 .. 946
10.+43
10 .. 941
lU .. 78e
114 .. 852
114 .. 91'5
114 .. 971
115 .. 038
81 .. 207
79 .. 606
78 .. 003
76.. 391
1~ .. 18e
-8 .. 451
-7.908
-7 .. 412
-60 .. 951
-6.538
11 ~439
11 .. 931
12 ~ 436
12 .. 936
115~O91
ll.S~ 156
1l .. 176
11 .. 563
-b.151
-5 .. 79]
39 .. -\78
39 .. 798
"'0 .. 100
40 .. 381
40.65'9
4."ao
4 .. 970
~6.31Z
2200
21(;0
4 .. 911
4 .. 972
.~ 975
4.'$78
46.543
46.764
46.975
.1 .. 119
4.982
4 .. 9!7
4.993
5.001
5 .. 010
41 .. 314
47.562
47.143
4S .. US
42 .. 9H
<It3 .. 141
,,3 .. )02
43.458
43 .. b10
5 .. 021
5 .. 0)4,
5.049
5 .. 066
S .. 085
o1\t8 .. 2'53
o1\tS .. 4U
48 .. 568
48.719
"\8.866
4] .. 157
,,3.900
4 039
41t .. 114
44.306
13 .. 938
14.. 441
14.945
15 .. 451
15.958
5.106
5 .. 130
5.155
5 .. 183
5.212
"'!ii.C09
0\9.150
49 .. 281
49 .. 421
49 .. 553
4 ... .,35
44 .. 560
44 .. 683
16 .. 468
16 .. 980
11.494
"''' .. 803
44 .. 920
18 .. 011
18.531
115~896
115 .. 961
'53.485
SZ.O,.,
50 .. "11
5 .. 244
5.278
5 .. 313
5 .. 351
5.390
49 .. 682
.dt5 .. 034
45 .. 147
45 .. 251
45 .. 3M
45 .. 410
19m053
19 .. 519
20 .. 109
116 .. 041
116 .. 118
1l6 .. 191
116 .. 280
116 .. 366
U .. 7H
47 .. 119
45 .. 486
43.,841
42 .. 193
45 .. 513
45 .. 675
45 .. ns
45 .. 873
45 .. 970
21.120
22.265
lU~456
2400
2'500
2600
2100
zeco
2900
3000
3100
3200
3300
3400
:noo
3600
3700
3&00
39(l(j
40CO
4100
UOO
4300
4400
"'500
4600
4100
"soo
49CO
saGO
5100
5.431
5 .. 413
5 .. 516
5 .. 561
5 .. 607
41~919
49 .. 801:1
0\9 .. 933
50.056
50 .. 116
50.29S
50 .. 412
50 .. 518
50 .. 642
50 .. 7530
50 .. 861
50 .. '917
5l ~ 08f.;
3l~ 194
5500
5 .. 654
5 .. 702
5 .. 751
5.800
5.849
5600
5100
5800
5900
6000
5 .. 899
5 .. 949
6 .. 000
6 .. 0$0
6 .. 100
51 .. 4Cl
5l .. 512
5200
5300
5"",,00
51~)Ol
-38 .. 087
-J2.182
-21 .. 749
113 .. 8'97
2100
""~96&
28639.306
101 ... 576

100.057
"" .. 969
1900
2000
28636.920
2P312
11.3 .. 788
", .... 961

<\'5 .. 262
45 .. 546
'ltS .. 514
'lt6.069
1700
1800
4 .. 968
4 .. 968
4 .. 968
<\2 .. 626
38.002
38.400
38 .. 780
39 .. 139
2PI12
-79 .. 301
-58 .. 713
-0\6 .. 3"0\
-120~422
1"~630
4.96~
42 .. 102
-79 .. 812
112 .. 829
4.'968
:)7 .. 588
19233.177
U.FINITE
-:H3~615
lO.
40 .. 088
40 .. 8501,
2D3/2
U2 .. 530
HI .. 470
11 0 .. 202
108 .. 882
40 .. 9l8
u.us
41.401.
41.626
41.842
"1>6 .. 065
46 .. 156
46 .. 250
'1>6 .. 3'1>1
46 .. "30
51 .. 615
51 .. 118
'1>6 .. 518
46 .. 60,,"
46 .. 690
46~ 774
51.821
U .. 851
U~"36
20 .. 6'12
21 .. 179
Z2~e15
23,,369
23~92T
2"\ .. '*90
25~O58
25 .. 631
26.208
26.191
21.378
21~'10
28 .. 568
29 .. 110
29 .. 118
-.24.291
-10 .. 4-+0
-9 .. 108
-9 .. 048
115~215
4)9~941
-'5.460
U5 .. 271t
115 .. 332
66 .. 110
66 .. 710
-S .. U9
-4 .. 860
65 .. 069
6:3 .. "1>65
61 .. 540
60 .. 2!..2
S8 .. S8l
-4 .. 589
-4 .. )34
-4 .. 095
-3 .. 610
-3 .. 6'18
1l' .. 391
115 .. "'9
1l5 .. 510
U.5~'510
115 .. 632
llS~695
1l5~ 760
115 .. 821
3
20 /2
5
.... "P
112 .. 5.10
INFUHTE
'Ctl .. 030
17 .068
41 .. 511
0.000
112.680
0 .. 000
4 .. 968
~Hf~98.lS :: 112.97 t 0.10 kca..l/mol
!.i~
-1.481.
-0 .. 984
-0 .. ,,88
4G1"
31 .. U6
4.968
4.'968
"' .. 968
4 .. 968
AB.fZ '" 112.53 :t 0.10 kcal/mol
5298.15 '" 36.613 .t 0.005 gibbs/DlOl
115 /2
6HI"
.... '968
eoo
14.0067
Ground State Configuration I.iS;/2
State
11"'-11"'_
0 .. 000
39 .. 182
:II
Electronic Levela and _~uantWl Weights
'XlO
1000
'"
_....
GFW-14.0067
GAS)
Cpo
(N)
100
200
000
100
CD
"ONATOMIC
________
!-'
...
(IDEAL GAS)
NITROGEN, MONATOMIC (N)
NITROGEN,
GFW
56 .. 952
-3~457
S5~120
-3 .. 268
-3 .. 0S8
-2 .. 917
-2 .. 754
&1
192'2 ..... 61.i
Heat of Form.a.tion
AHf o is based on the DO value for N (g) a.dopted by the Committee on Data for Science and Technology (CODATA) of the
2
l
International Council of Scientific Unione q). The adopted value for il.Hf298 tN,g) is derived using Dg<N 2 ,g) :: 787151"50 em(22S.057:tO.11+3 kcal/mol) from Buttenbender and Herzberg (~). Tanaka. Ogawa, and Juraa (1), and Telford, Vanderslice, and
Wilkinson (~).
This is discussed further hy Gaydon
(~)
and Lofthus and Krupenie (~),

The elec1:ronic levels for NCg) a.re given in the compilation by Moore (7). Our ca.lculations indicate 'that, except: for the
five states lying below 29000 cm- l , the inclusion of levels up to n=12 has ~o effect on the thermodynaraic functions to 6000 Ie
This is a result of the high energy of these levels; the fifth excited state lies at 83284.070 cm- 1 above the ground state.
Since the inclusion of these upper levels has no effect on the thermodynamic functions (to 6000 10 we list only the lowest
lying states (i < '29000 ClR- l ).
fundamental constants.
The reported uncerta.inty in 5

is due to uncertainties in the gr&m formula weight and the
29S
Extension of these calcula:tiona above 6000 K may require consideration of the higher excited states
and utilization of proper fill and cut off procedUNl:s
(~).
References
1.
ICSU-CODATA Task Group, J, Chern. Thermodynamics ;:. 331 (1972).
577 (1935).
2.
G. But'tenbender, and G. Herzberg, Ann. Phys. Leipzig [S]
Y. Tanaka, M. Ogawa., and A. S. Jursa. J. Chem. Phys. ~, 3690 (1964).
o.
S. G. Telford, J. T. Vanderslice. and P. G. Wilkinson, Astl"'ophys. J. 11l-2, 1203 (1965).
~ G. Gaydan, "Dissociation Energies and Spectra of Diatomic Molecule~ 3rd ed. J Chapman and Hall Ltd.
6.
A. Lofthus a.nd P. H. Krupenie. J. Phys. Chem. Ref. Data ~. 113 (1977).
7.
c. E. Hoare, NSRDS-NBS3. Section 5 (1975).
B.
J. R. Downey, Dow Chem.ic;:al Company, Thermal Research, to be published, 1977.
..
..
-41: .. 600
-2. .. 452
-2 .. 049
116 .. '5S0
116 .. 641
11& .. 148
116 .. 854
40.,5"
38 .. 893
37 ... 239
35 ... 584
-1 .. 926
-1 .. 808
33.927
-1 ... 483
116 .. 964
1170078
117 .. 1Cll
117 .. 3ZQ
117 .. ..,7
32 .. 267
30 .. 605
28 .. 941
27.215
25.606
-1 .. 286
-1 .. 193
-1 .. 104
-1 .. 011
117 .. 58Q
lI,7 .. 116
117 .. 858
11.8 .. 003
118 .. 154
23sU5
22 .. 262
20 .. '51:1&
18 .. 901
11 .. 227
-1 .. 696
-lc587
-1 .. )83
-0~'34
-0 .. 854
-0 .. 110
-Q~ 700
-0 .. 621
March 31. 1961. Harch 31, 1977
::z::
rrI
,..~
rr.
-2 .. 112
-2 .. 178
London, 1968
NITROGEN
(IDEAL
UNIPOSITIVE
GFW-14.00615
GAS)
_______
T.'K
Cpo
~Dd----~
S"
-(C'"-H"8IIIII)/T
"3 .. 19.
-325 .. 308
ID2
"3 .. 160
441 .. 631
-323 .. 21~
Iso
3268B. B
s2
46784.6
4 .. 997
4.91119
41 .. 615
U .. 455
1t.984
43 .. 120
39 .. 156
39 .. 514
39 .. 916
4.981
oft .. 978
43.107
40~359
44 .. 232
40 .. 721
S ... 072
5 .. oill
leOel
3900
50 .. lT'
50 .. 329
45 .. 641
50 .. 476
",5 .. 908
'0 .. 618
50 .. lS?
SO.HZ
......
5 .. 156
4500
5 .. 169
!H .. 159
4600
47(10
4100
4900
500e
5 .. un
5 .. 1M
5 .. 201
5 .. 219
5 .. 232
51 .. 872
5l .. 9841
52: .. 093
52.201
52.306
, .. 21t4
52 .. "10
' .. 256
52 .. 512
52 .. 612
52.711
52 .. 80'
5 .. 30)
5 .. ,U4
, .. 325
6000
5.341
.....
5 .. 3).6
.....
4' .. 3'.
45 .. 501
Sl .. 403
51 .. 524
51 .. 643
5100
SlOO
455 .. 469
456 .. 05f1
ltS6wMl
4-57 .. 221
49 .. 865
50 .. 024
51 .. 280
5 .. 292
4 .. 501
5 .. 004
5.. SOl
11.472
11.910
12 .. 470
5 .. 119
5 .. 131
5 .. 11t3
00
4'54~81'5
"'4 .. 513
" .. 140
44.902
45.0'.
45.210
.a .. 587
4100
4200
4300
..0.
4 .. 0,09
48 .. '85
49.11'449 .. )55
4ge531
49 .. 700
..... 375-
51 .. 02"
!H .. 154
....
426 .. 291
48 .. 190
47 .. 156
5 ... 0'95
5 .. 107
5 .. 268
S .. 280
"HeT6l
453 .. 667
4S4 .. Zl4
"61 .. 196
"61 .. 757
462 .. 316
U2 .. 11'5
46 .. 811
41 ..... 24
41 .. 679
.aoo
5100
5200
5)00
434 .. 381
8 .. 982
9."19
9 .. 977
10 .. 1,1'5
10 .. '!i73
, ... Olil,
5 .. 024
5 .. 012
S .. 042
5 .. O!') 1
3700
416~9U
452 .. ,,21
453 .. 051
43 .. 645
43 .. 845
" .. 031
44.222
" .. 401
3100
3200
5~O62
451. .. 795
4508 .. '939
+59 .. 5Q7
UO .. 01'2
4 .. ~HI1
4 .. 991
4 .. 996
5 .. 002
360a
41 .. 688
"1 .. 916
42 .. 2'0
1.. 511
6 .. "'6
6 .. 993
1 .. 490
1 .. 981
1 .. 48'5
2600
2100
2800
2900
3000
5~O09
41 .. 06.2
41 .. 3111 ..
'S.1.903
52 .. 991
53.090
53 .. ill
5).211
45.176
4'H .. 797
"'58 .. 169
"'610 .. 636
12.'10
46) .. ".32
463 .. 987
464 .. 543
465 .. 099
13 .. \70
~6S .. 65S
2D .. 5'76
21.092
-'5~813
392 .. 833
389.590
386 .. 323
383 .. 032
379.71 7
-40 .. 182
-3ih 702
-36 .. 109
-34 .. 819
-33 .. 194
316.379
37) .. 020
36'9.'41
366 .. 2~2
3062 .. 824
-31 .. 631
359 .. 387
355 .. '931
352 .. '"0
348 .. 9n
345 .. 466
-30 .. 193
-21 .. 851
-27 ~600
-24> .. 4]1
-25 .. 336
-24 .. 30'9
-Z3 .. 3.ft2
Heat: of forma.tion
The heat of formation is calculated from the equa.tion N(g) = N+(g) .. e-Cg} with auxiliary data (1), using an ionization
potentia.l of IF ::: 117225.7%0.3 clR- 1 (335,16SHO.0009 kcal!moll. This ionization potential, as report;d by Moore (2) in units
of em-I, is converted t.o units of kCdl!mol using the current CODATA fundamental constants C~,>. The uncertainty in -the llHf o
....
::x::
rn
::D
values lie mainly in the uncertainty in DOCN"2,g)
iI:

The electronic levels for N+(g) are given in the compilation by Moore (~).
Our calculations indicat.e that, except for the
six states lying below 47000 em-I. "the inclusion of levels up to n=12 ha.s no effect on the thermodynamic funct.ions to 6000 1<.
1
This is a I'esult of the high energy of these levels; the sixth excited stlSte lies at 92237.2 cm- above the ground state. Since
the inclusion of these upper levels has no effect on the thermodynamic functions ("to 6000 K) we list only the lowest lying
states (:i ( 47000 em-I). The reported uncertainty in 5 298 is due "to uncertainties in the gram formula weight, the fundAmental
constants, and the position of the low lying electronic levels.
"'1'1
Extension of these calculations above 6000 K may t'equire
consideration of the higher exci"ted states and utiliz.a"tion of proper fill and cut off procedures (:!).
on
::x::
rn
iI:
n,..
r
~
1.
JANAf Thermochemical Tables: N(g) and e-Cg). 3-31-77.
2.
C. E. Mcore, NSRDS-NBS 3, Sec"tion .5 (1975).
3.
E. R. Cohen and 8. N. Taylor, J. Phys. Chem. Ref. Data 1. 663 (1973).
4.
J. R, Downey, Dow Chemical Company, Thermal Research, "to be published, 1977.
aB
rn
In
.....
-22~",31
CD
314 .. 856
(f,I
331 .. 290
327 .. 109
-18 .. 565
"11 .. 90'5
32.li .. ll'5
320 .. 506
316.884
-17 .. 211
-16 .. 671
313.250
-15 .. 559
309 .. 603
-15 .. 016
305 .. 943
]02 .. 2.70
298.5116
29oft.8'0
-14 .. 535
-14 .. 055
-13 .. 595
2'1.183
-12 .. 121
419 .. U8
0419.619
287 .. ~3
283 .. 714
219 .. 993
2.16 .. 241
272 .. 419
-11 .. 546
-B.UlD
-10 .. 827
480 .. 260
2:66.106
4aO.812
264 .. 923
261 .. 111
l!H .. 328
253 .. 51.6
472 .. 896
47) .. 458
471t .. 020
41 .. 568
H .. 662
,n.. 216
41 .. 1504
24 .. 141
2:5 .. 268
250 .. 1'95
26 .. 324
417.oft11
477 .. '19
21 .. '83
-84 .. 135
-76 .. 598
-10 .. 21"
-M .. 13"
-59.979
,..:zc..
,..
-20 .. 759
-19 .. 989
-19 .. 258
.liT4 .. ,84
475 .. 147
48 .. 359
48 .. 440
-104 .. 189
-93 .. 166
Ii
-21~512
21 .. 610
22~ 129
22 .. 649
23 .. 110
23 .. 6'93
26~ 853
21 .. 384
21 .. 916
28 .. 449
-159 .. 143
-1.)5 .. 61.8
-117 .. 950
396.~8
411 .. 176
472 .. 33S
18 .. 014
115 .. 524
466 .. 164
"'67.320
467,,875
468 .. 431
-241 .. 292
-1.92 .. 031
-52 .. 132
-48 .. 856
-4,5 .. 922
-4,3 .. 211
341 .. '"4
138 .. 407
46 .. 966
4l .. 0n
48 .. 108
4a .. 193
4a .. 271
401 .. t..09
405e5U
402 .. 391
399&235
16 .. 4'0
16.997
19.035
19 .. 547
20.061
47 .. 93.
48 .. 022
-Hl .. 6M
468 .. 987
4,9 .. S,H
470.101
470 .. 65'9
47.1. .. 217
4-6 .. 631
46 .. 14'9
46 .. 85'
U .. 845
423 .. 4>10
420 .. 588
417 .. 6515
4U .. 682
"6 . 210
11 .. 505
U .. 412
42'9 .. 063
13.CJlU
14.473
14.916
1!i .. UO
15 .. 985
46 .. 037
46 .. 163
46 .. Z86
46 .. 405
46 .. 523
41.. 114
41 .. 216
.7 .. 3lS
439 .. 336
2 .. 011
2 .. 515
3 .. 013
3 .. 511
42 .. 510
42 .. 158
1t2e99'"
Oe220
Itl .. 411
"7&922
" .. 153
)300
'"00
3500
4 .. 973
" .. 106
45 .. 119
45 .. 537
45 .. 906
46 .. 249
" .. 974
4-.. 915
4 .. 977
4 .. 980
4 .. 98)
,2500
....
~".974
.... 9'B
46 .. 510
2100
4 .. 976
" .. cn,
4 .. 912
4-.. 972
4 .. 972
..... 972'
4-.. 9U
Z200
2300
,HOO
:-
15316.2
"9~a41
1900
20CO
CI
no.s
4410' .. 853
4'0 .. 507
451 .. 155
1800
III
IIS.7
3 P2
0 .. 000
I"'.
noo
3 Pl
0 .. 009
0 .. 515
1 .. 017
1.500
:0
LocK.
:J8~166
HOD
1200
1300
1400
AGI"
447 .. 695
:U.I66
38 .. 739
N+
0.1 kcal/mol
0.0
166
S,.
ii
.i~
3 Po
3'~
.00
:='
Sta:te.
)8.198
39 .. 653
40.773
38.365
.!
Electronic Levels and _~uantUl!l Weights
5 .. 0.6
5 .. QJ.t.
!hOlO
1000
"n
411t'
aHf29B.1S .:: 1I1i9.S4
S198.15 :: 38.166 :I: 0,005 gibbs/mol
, .. 017
:='
Ground State ConfiguI'a.tion 3 Po
.0.
.00
600
'<
701
1~.006l5
.1HfO':: 1I1.i7.69 ~ 0.1 Joscallmol
.o.
~
'U
11"-11"_
-l~
100
ZOO
N+
(N+)
ION
GFW '"
(IDEAL GAS)
NITROGEN UNlPOSITIVE ION (Not,
475 .. 112
476 .. 217
416 .. 645
418 .. 509'
1t81 .. 405
481 .. 918
482 .. 552
...,
CD
c:
"'a
"'a
rn
iI:
rn
-16 .. 106
:z
....
-13 .. 153
-u .. nl
-11 .. 925
-10.431
-10 .. 15i1
-9 .. 140
-'9 .. 512
- ..1.2)"
March 31, 1977
N+
"....
:I
w
lID
CIII
N
CIO
CD
...
J
~
J
~....
....
:z
p
~
....
NITROGEN
(IDEAL
UNINEGATIVE
GAS)
ION
,.00
2.'
2'.
6.0
1
..0
1000
noo
S'
Cp'
0 .. 000
113 .. 176
110.098
-80 .. 703
39$669
4Goo18"
38 .. 3''''
33 .. 765
Ul .. UO
112 .. 825
lli .. 416
110.019
109.100
108 .. 209
-80 .. 191
-59 .. 609
-41 .. 297
"1 .. 692
39 .. 179
39 .. 595
39599S
40 .. 376
40 .. 136
112 .. 121
111 .. 759
111 .. 389
-39 .. 116
"'2 .. 460
,*3 .. 125
H .. Hl
""' .. 2:35
46 .. 571.
46 .. 872
,*7 .. 156
47 .. <tt25
2600
21'00
2&00
Z9CC
3000
nolO
" .. 'no
040.
-1"~871
5
in part reflects this estimation. Hassey (~.> listed the hyperfine spli-c"ting of the ground state as 97 and 137 c[l-l based
298
on a quadratic isoelectronic extrapolation. This technique led to high values in the case of O-(g) (~) and is aS5W1led to
106.112
107 s 161
107 .. 1H
106 .. 911
106.481
101.663
101.269
100 .. 899
100 .. 5'H
100.229
-13 .. 986
-13 .. 019
-12 .. 251
-Ll .. 566
-10 .. 952
constant (~) Mld assuming that I'C(g) is a.n ideal monatomic gas.
A comparison of the isoelectronie sequence - N-Cg}. O(g). r+{g) - would suggest that s"table electronic sta.tes may exist at
10..... wave numbers. These states would greatly .sffeet the entropy. As discussed in Hotop and Lineberger (!.), no stable excited
106~050
105.619
IDS. US
104 .. 749
1,0,".31.2
99 .. 927
99 .. 646
99 .. 385
99.101&2
98 .. '11
-10.399
-9 .. 899
103.873
1031 .. 435
102.995
102 .. 553
10l .. 111
98.709
98 .. 5210
98.1"5
9& .. 187
-8~297
-1 .. 915
"7 .. 616
-7 .. 400
98.Qlt4
-1 ~ l42
101.668
101 .. 225
100.781
100 .. )36
99 .. 890
97 .. ~16
91 .. &02
97 .. 702
97 .. 616
91 G S42'
-6 .. 903
-6.679
-6 .. 470
-6 .. 21S
-6 .. 091
9iG480
97 .. 03
97 .. 397
97 .. 372
97s 3509
-5 .. 918
-5.155
-5 .. 602
-5 .. 4506
-5 .. 319
97 .. 357
-S.J.90
-'5.066
-4 .. 950
~ .. 83'9
-4_7:33
4 .... 93
4 .. 990
50487
5 .. '84
6 .. 481
6 ... 978
70415-
lL .. 450
4~el71
44&7-46
41t .. 908
4S .. 06li>
.. 5 .. 215
4 .. 969
4.969
4.%8
4 .. 968
4 .. 968
~ .. 968
5500
-20 .. 6:15
-18 .. 853
-11 .. ]11
-16 .. 006
41t~580
1t100
'10200
"300
4400
4500
5600
5100
5800
5900
6000
104 .. 061
103 .. 521
103 .. 011
102 .. 533
102 ~oa4
48 .. 984.
4 .. 968
49 .. 352
49&526
49.695
49.858
500 .. 015
50 .. 168
50 .. 317
50 .. 461
50 .. 601
50 .. 131
50&869
50 .. 998
51 .. 124
1 .. 972
B.U9
lO~'i'B
U .. 941
12 .. 41t-4
12~9Ojl
13.438
45~363
13~'35
45 .. 506
14 .. 4]1
1"'&928
45 .. 645
45 .. 780
15 .. 425-
4S.9U
15 .. 922
46 .. 040
"6 .. 165
46 .. 2:67
,,"11).4011)
46 .. 522
16.41'9
16 .. 916
17 .. 'c12
17 .. 909
18 .. 406
99.443
98 .. 997
'ill ~204
96 ~ 155
96 .. 305
95 .. 855
95 .. 403
51 .. 247
51 .. 366
51 ~'Io83
51.598
5l.709
46 .. 636
46.141
18 .. 903
ft6~85b
19 .. &91
20 .. 393
20.890
Sl .. 818
51 .. 925
52 .. 030
52 .. 132
52 .. 233
41.169
41 .. 269
H .. 367
-\1 .. 463
47e558
21 .. 3el'
21.884
22 .. 381
22 .. 818
4 .. 968
4.968
'Io.. og68
"' .. 968
'i .. 968
52 .. 331
52 .. 428
52 .. 522
52 .. 615
41 .. 650
41 .. 741
41 .. 831
'il .. 918
48 .. 005
4 .. 968
52 .. 796
48 .. (189
U.ln
48 .. 255
48 .. 335
ItS .. 41S
4~968
4.%8
4.968
4."68
4.%8
4 .. 968
4"Q46
4~968
52 .. 106
4~968
'5Z ... 881t
1t~1iJ68
968
52 .. 910
'53 .. 055
... 968
'53.138
46.963
41.061
Additional
llO .. 229
109 .. 830
109 .. 42'5
109.014
lO8e600
4 .. 969
4~969
The heat of formatton is calcula.ted from an adopted electron affinity of N(g) of EA = -O.07~O.Oa eV (1.61!.1.81f kcal/mol) .
This v41ue, based on a aemie.mpirical extt"spolation. was derived and recommended by Rotap 4nd Lineherger '1).
<.V, Rosenstock et a1. (~). and Hassey (~).
110 .. 622
8 .. 966
9 .. 463
9 .. 960
10.. 457
1t .. 969
It .. 969
[90J
He ... "!: of rOl"mation
111 .. 010
43 .. 653
U .. 852
4.,. .. 044,44 .. 2Z9
44t ... 4Q1
4 .. 968
4 .. 968
4 .. 968
4 .. 968
4 .. 968
5100
5200
5)00
42 .. 520
[63]
3 .. 996
,U .. 922
48 .. 154
48 ...17548 .. 586
48 .. 789
", .. 968
46CO
45 .. 901
'*6 .. 250
'
PI
3
PO
3 .. 001
3 .. 498
2 .. 503
"'.. 969
4 .. 969
4 .. 969
4 .. 969
4 .. %9
3600
3100
31100
3900
4000
471;0
4800
'Io9(jQ
5000
'*5 .. 539
"'1 .. 076
<\1 .. 391
oH .. l01
41 .. 988
42 .. 261
IIi
101 .. Ja8
106.629
105.92:1
105 .. 261]
104 .. 642
"7~680
3200
3300
HOC
:;soo
4~
1 .. 009
1 .. 508
2 .. 006
42 .. 168
43 .. DOlt
43 .. 229
'c3 .. 446
4 .. 970
4 .. 969
4 .. 969
N-
2.0 kcal/mol
0 .. 009
D.. 'SIO
.... 970
2)00
Z40a
2500
114 .. 140
3p,
Lot K.
311"19J
16CC
2200
-1~553
-1
!.i~
State
del"
31 .. 1'98
1200
1300
U,OO
1500
.?l00
38 .. 229
.. 109
... 5 .. 141
noD
H"'-W...
38 .. 191
4 .. 972
4 .. 972
"' .. 911
.... 971
4 .. 970
1800
1900
2000
-(G'-H'_l(T
5 .. 021
4 .. 998
4$982
400978
h976
4-.. 914
4 .. 913
i:
_mol
5 .. 021
"' .. 988
11" .1L! 1 2. a ked/mol
lI.Hf298.1S :: 113.18
GFW-14.00725
~-----~NWmd------_
T. "K
4.Hfo ::
Growad State Configuration 3 PZ

S~98.15 = 38.197 .t 0.02 gibbs/mol
N-
(N-)
GFW ::; 1~. 00725
(IDEAL GAS)
NITROGEN UNINEGATlVE ION (N-)
19.~OO
98~55Q
98 .. 101
91.653
q7~161
(n~)86
97 .. 417
974457
-13 .. 291
-2111..936
-25 .. 5-60
comments Itnd references are given both in Rotop and Lineberger
-22' .. 869

The ground state for N-(g) is reported to ~ 2p4 3 p .
comparison of isoelec'tronic series based on tC(g) [N-, 0,
-9~44,*
-9 .. Q28
-8 .. 6At1
97 .. 501
97.568
97 .. 638
91 ~ 117
97 .. 806
-1t.446
23 .. 374,
94 .. 952
9~ .. 501
94 .. 01t9
93 .. 596
91 .. 143
23 .. 871
24.368
24 .. 865
25 .. 362
25 .. 858
92 .. 691
92 .. 237
91 .. 763
91.328
90 .. 873
91.901t
98 .. 011
93&126
98 .. 250
98 .. 382
-4.195
-4.119
-4 .. 046
-3.976
-3.909
26 .. 355
26.852
21 .. 349
27 .. 846
90 .. 419
89 G 96]
89 .. 506
89 .. 01t;;l
88e592
98 .. 524
98 .. 612
98 .. 829
98 .. '93
99 .. 165
-3.84,5
-3.183
-3.724
-3 .. 667
-3 .. 612
28 .. 341
give high results for N- (gl.
states have been observed.
We eeti.:l:M.te the fine structure separations in the gr'Qu.nd state by

Ne+", Na+"+] and C(gHC, Nt, 0", r+"+J. The uncertainty in
r+,
The therzodynamic functions of N-(g) are calculated 'using the recent CODATA fundamental
Thus, we assume no stable states exist.
References
1.
H. Hotop and W. C. Lineberger, J. Phys. CheJIl. Ref. Data
2.
3.
4.
S.
~,
:::t
~
m
539 U9'S}.
H. M. Rosenstock, K. DJ'axl. B. W. S"teiner. and J. T. Herron, J. Phys. Chem. Ref. Data,"

H. S. W. Massey. "Negative Ions," 3rd ed . Camhridge University Press. C.&mbridge. 1916.
E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data .!.. 663 (1973),
JAMAr Thermochemical T.ables:
O-'g), 3-31-77.
Supp. 1 (1977).
!!l)10
r
-4.633
-4~511
-4 .. 358
-4 .. 275
March 31, 1977
N-
(")
NlTROGEN, DBTOHIC (N )
2
NITROGENJ
(REFERENCE
DIATOMIC
STATE
0
100
200
,.S
N2
IDE A L
GAS)
\I
:""
1.,7.1102
47.130
46.303
.c,,8.853
4'i1.378
2:.1262.8'53
3~ 596
1000
50.655
51.a06
52.798
53.b9Z
54.506
HOO
1200
l300
1400
1500
7.945
8.060
8.1&1
6~ 250
6.328
'55.2:59
';""918
56.1/)05
57.213
57.785
49.679
50.357
50.613
'51.2-46
'H.b65
1600
1100
1800
1900
2000
6.39b
8.ta.51b
8.508
8.555
8.591
580324
S8.835
59.320
59.781
60.221
52.065
52.448
52.81b
53.111
53.513
2100
2200
1:300
2400
2500
8.634
8.668
8.699
8.726
8.751
60.641
61.044
61.1030
61.801
b2~ t 57
53.842
54.160
54.468
54.766
S.775
6.196
8.815
8.8"33
6.6~0
55.~55
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.0.00
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
U~4!7
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
14.279
15.144
16.012
16,.883
11.157
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0,,000
5~
&~
7~
130
HS
529
B~350
9~
119
10.015
IO~858
H.l0b
l2.559
0.000
0.000
0.000
0.000
O~OOO
o~ooo
0.000
O.OVO
0.000
0.000
0.000
M.f;,08
6'11.11"74
8.920
~5.132
9.02S
9.03b
1'1.045
9.053
9.061
67.585
61.719
67.970
68.156
65.339
65.384
24.821
15. Tlt
26.6003
bf>.lOO
57. 71ft>
57.956
56.1601
58_361
66.)21
'S8_5se
28.389
29.284
JOe 180
l1eOH
66.549
58.150
58_938
59_123
59_304
59.481
31.'575
32.674
33.174
34.674
35.576
65~6Z9
6'j~S6
66~ 165
6f;... ~17
59.655
39.82b
59~993
60el58
bO~320
0.000
0.000
0.000
0.000
0.000
0.000
Go .. B{Z/(B+DZ).
260 -
250V/v
c:..
l>
Z
l>
rnax
i/ CIll-
~/CID-l
Si
0e:/ CIlI -
~/cm~~
-t
::I:
:::D
AJ r :
49754,78
1.1.>51.>6
0.0]799
1460.638
13.8723
a3 ng
59306.Bl
1.f)37~S
0.017905
1733.39J.
14.1221
3
W ll.
59380.
[1. 1.>7327)
(0.016656]
1501.4
ll.6
!iI:
oo
::I:
!iI:
ol>
Heat of FO'l"'mation
Zero by definition.
r-
O~OOO
O~O(X}
0.000
O~OOO
0.000
O~OOO
36~478
O~OOO
O~OOO
31 382
38 .286
39.19l
40.096
6
0.000
O~ODO
0*000
O~OIlO
0.000
0.000
0.000
O~OOO
0*000
0 000
0.000
0.000
0.000
0&000
0*000
0*000
O~oOO
0 .. 000
O~OOO
0.000
0*000
0.000
and Krupenie 0) except the vibrational polynomial G used in dir>ect sununation of "the ground state. We r(!vise the G equat.ion
1
<]J so that
near DO :: 78715 cm- (.?.' !J.
Experimental data are limited to v .2 27 and there is uncertainty in the
it-conver&~s
Methods proposed by Khachkuruzav (~) are used to approximate "the infinite-seril!!s (r) equation
O~OOO
O.OUO
0.000
0.000
0.000
0 .. 000
0.000
0 .. 000
0.000
0.000
Contribu'tions of excited states begin to appear in Cpo at '\.4BOO J<,

between. approximate calc-ulations for four stares
eX,
Values in the J
V"ll.l.es and uncel'"tainties at 19"8.15 K at'e tht! samE! as those selccte:d by CODATA (~).
considerably lar-ger due to um:ertainity in the e'Xtrapolation of G and F.
(c)
of Gurvich et a.l.
equation are estima.ted
We obt.!!il1 these COntributions using the differ'ence
II, D, and W) and one stine fgro-und state).
used first-order> corrections for anharmonicity and vibra"tiona.l-rotational interilc'tion.

is 0.019 gibbs/;!)!'ol a"t SOOO K
ad.opted values (b) and those

51. 271, and 51. "289 kcal/mol.
max
Thes. 8pproximate calculat"iorls
The exci"ted statl! contribu"tion to Cp 9
Con:paring our' approxim<:lte calCulation (a) wi"th our'
Hr-H'O : :
51.196,
-,~eference$
1.
.:!..
ICSU-CODATA Task Group, J. Chern. Then:odynamics
G. A. Khachkul'uzov, Op1:. Spectl"'l:)sc. ~. 455 (971),
4.
L. V. Gurvich. G. A. Khachkuru20v et al.. "TherModynamic Properties of Individual Substances.
.sn....
W
CO
I\)
fn
"U
"U
r-
m
i:
m
A. Lofthus "nd P. H. Krupenie, J. i'hys. Chern, Ref. Ddta .., 113 (1977),
2.
3.
m
rm
c:
Uncertain"ties at 6000 K are
(.:.), we have S'6ooo ::: 69.981, 69.959 and 70.005 gibbs/mol and
-t
l>
All spectt'oscopic constan"ts are from Lofthus
for rotl!ltional levels and the limiting values (J max ) of rotational quantum numbeI'.
by comparison with )(hachkuruzov (~) dnd Gurvich et a1. (~).
0.000
Q.OOO
OeOOO
These a.re calcLll~ted by combining direct summation Qf vibrational-rotational en'ergy levels of the electronic ground s'tate
with an appr'Oximl~rtc correction for the contribution of three excited states.
0.01)0
O~OOO
'H~311
G -
0.000
!J.OOO
O~OOO
"S.l5S
49~ 1'99
:t
DZ2 . . . . .
extrapolation to high v value:s.
O~OOO
0_000
0.000
0.000
0.000
0.000
6or;~999
o~ooo
0,000
0.000
45,.5,..1
.. 6$459
69.845
OsOOO
0.000
0.000
6l ~235
6L.379
61 ~521
61.661
61.7119
6o~.689
0.000
0.000
0.000
0.000
61i.369
&9.5>30
J max
58,
St.Jte
0 .. 000
0.000
0.000
0,000
0.000
9.110
9.119
9.128
9.135
9. 1 <WI
."
OsOOO
0.000
0.000
0.000
0.0110
0_000
0.000
0.000
0.000
,).000
0.000
Go ... f ; G - Go + HZ
Excited Electronic Sta.tes - Contributions at 1~800-6000 K CalCulated

Using rirs't-ON1er Corrections:
o~ooo
0.000
0.000
0.000
41.003
41.9l0
42.8lB
-\3~ 127
44.637
v max
0.000
0.000
I)Oe479
60eb3!l>
60.189
60*940
61.089
G -
where Z ::: J(JI-l}, Y -= v+-.l./.<, and we omit subscript v on G, r. B. and D

G::: 235S.583Y - IlJ.33S9!Jy2 - 3.767755xlO- 3 y3 .. 2.7536S2xlC- 4 y4 _ 2.701198xlC- 5 y 5 "" 1.749062xlO-7y8
B:: 1.998137 - O.017279Y - 3.283xlO-.sy2. D = S.74xlO- 6
0 .. 000
0 .. 000
0.000
0.000
0.000
68_5l9
bS.f)95
66.868
69.038
69 .205
Dir-ilct Swrunation of Electronic Grou.'1d State:
r: ::
O.GOO
0.000
0.000
0.000
0.000
0.000
N2
Vibrational and Rotational Levels (em-I)
0.000
0.000
Z1.4Q6
9.070
9.078
9.085
9 .. 093
9.l01
t.HfD :: 0 kcal/mol
6Hf 2sB .15 ::: 0 ked/Dlol
Symmetry N:.mber = 2
0.000
0.000
0.000
0.000
0.000
67.184
61 ~3 B7
5.900
6000
0.000
0.000
0.000
23.045
23.933
tJh053
~4.335
9~020
5.S00
0.000
0.000
56.619
56.S5t>
57.066
57.31Z
57.53l
8.866
9~
~400
0.000
0.000
0.000
0.000
0.000
8.984
8.993
9.002
5100
5200
5300
o~ooo
0.000
0.000
0.000
0.000
0.000
41CO
4l0e
-4600
4100
4800
4900
5000
'Gf"
0.000
0.000
0.000
4~35S
0.14 kcaJ.imol
..... Kn
'HI"
0 .. 000
0.000
0*000
0.000
0.000
ir;
18.634
19.512
20.393
21.27S
22.159
a.d81
6.69'5
8.908
011
--
0'0 :: 225.06
5298.15:: lI5.770 .!. 0.006 gibbs/mol

Ground State Configuration
55.334
55.&06
55.810
56.126
'56.316
6.932
8.94-4
8.<;154
6.965
8.975
4300
4400
<\500
55~055
GFW28.0134
62.501
62.833
63.153
td.463
63.162
3600
HOD
3800
3900
5600
57(lO
-0 .. 683
0.000
7.19b
7.350
7.513
7.610
7.815
550C
:"
Z
79
600
100
SOD
.00
<
~J
0.013
0.110
1."'13
tI
III
-2:~01Z
-1
'0,5.770
46.043
46.500
.t,oao
1I
42.991
45.170
HO-H~_
&,7.816
49.386
3100
3200
3300
3400
3500
'U
b.957
b.961.
II'lf.:I,.HE
51.9S5
46.406
45.770
",5 .. 813
.2600
::r
!II
0
::r
\I
[3
-(G"-H":ttl){f
no
6.961.
6 .. 99l
7.010
2800
2900
3:)00
'<
S"
0.000
:38~
300
'00
'00
noo
Co.
CpO
o~ooo
6 .. 95>b
Grw :: 28.0134
a to 6000 K Ideal Gas
( H2 )
~~~-"bbcslmo)---~
T, 'K
(JU::rER.ENCt STATE _ IDf..A.L GAS)
-t
331 (1972).
VolUllle I.
Ca.lculdtion of
the Thermodynamic Properties," English Translation, Reports AD-659660, AD-659659. AD-659679 (avail. NTIS). 1967; Volume II,
Russian Edition. Moscow, 1962.
Dec. 31, 1960; March 31, 1961; Sept.. 30, 1965;

Hare:h 31, 1977
N2
$'I
....
(Q
:8
U'I
1\,'1
:..
eo
1:11
G)
CO
:r
c
[III
NITROGEN DIATOMIC UNIPOSI'rIVE ION (HZ +)
1:1
NITROGEN
::D
(IDEAl
II
DIATOMIC
GAS)
UNIPOSITIVE
GFW 28.01285
:"'"
lID
T. K
<
....
Z
$>
~
....
II)
GIl
~-----~~------S"
Cp'
-;"-11"_)"
0
100
ION
--
OS-W_
MIl"
-2.072
(N 2 +)
N2
lAG!"
47~216
0.000
360 .. 719
358 .. 861
-263 .. 048
.0.
U.2U.
360 .. 188
'1 .. 286
361 .. 786
358 .. 84>1$
-2bl~"'11
41.489
't6 .. 008
0 .. 013
0.111
1 .. 411
358 .. 12J
3,1...UQ
-156.165
bOO
7 .. 261
1.HZ
2 .. 135
2 .. 870
-129.192
9"
1,)00
7 .. 605
5 .... 286
49~lS9
362: .. 288
362 .. 792
363 .. 298
356.. 332
Sl .. 28ol
48 .. 592
"'9 .. U3
1.167
$5 .. 191
$6.011
50 .. 3lJ
363 .. 80,,*
355 .. 299
35 .... 19"
353 .. 026
36 ..... 310
351 .. 801
-110 .. '928
-96 .. 160
-85.72S
-1& .. 885
HOD
6.044
8.162:
36"- .. 817
1300
HOD
1500
6~2b9
350 .. 526
3419 .. 204
341 .. 840
346.. 431
,2"
1.913
8.369
8.46&
l600
8.~6Z
1100
8.658
8.156
8.851
8 .. 962
1800
1.900
2000
2100
2200
HOD
2400
...
2500
2100
2800
2900
3000
1100
32:00
:)300
34(\0
3500
56..178
57.'\83
S8.140
59.751
59.338
59.887
60.409
600.901
SO.8lt3
51 .. 348
10.990
367.3&1
367 .. 875
11.8bl
368 .. .395
611.840
lZ.7102
13.,633
368 .. 920
369 .. 450
9.069
9.l79
9.2QO
f.I.402
9 a 514
62.280
62.704
6).114
550.358
55. Mil
55 .. 997
IS."""
16.310
lit.S34
b).S12
63.898
5b.,3Q2
369.986
370 .. 530
311,,082
171 .. 643
9.62f.;
c;J.735
c;J.S4]
9.946
64.274
64.639
56 .. 886
51.166
61.383
315.807
318 .. 2.09
37b .. it34
371 .. 070
377.113
318,,361
316 .. 1 "
314..<Ct'S3
312 .. ~1
310.. 620
10.. 396
10.469
58 .. 221
58.1/t69
58.112
58.950
59.184
24.153
2S .. 172
26.199
27.235
2t1 .. 278
29.. 329
30 .. 385
10.888
..,5,00
69.113
10 8 912
69 .. 95&
5800
5900
600a
320 .. 051
~26 .. 345
-25.265
-2oft.2St)
-23.316
6&.335
bth652
66.961
67.263
68.947
69 .. 208
69 .. ,.63
SlOO
325 .. 475
323 .. 690
321 .. 884
66.01,
10 .. 793
10 .. 829
10 .. 860
5600
373~37S
)75181
10.2.32
4100
SI/tOQ
5500
-21 .506
10.142
-4Z00
4100
5100
SlOO
5300
3,27~Z38
20..116
21.154
22.144
23.144
'59.6)6
59 .. 856
60.012.
60.284
4900
5000
372.188
51.4~
59 .. 412
....
19.201
.57 .. 106
57 .. 966
b7 .. 849
10.930
10 .. 94S
10 .. 958
10 .. 968
10.915
10.978
JO~ 980
10 .. 980
10..918
10.915
10.910
10 .. 964
10 .. 957
10 .. 948
10.937
68 .. 132
68.. 409
bl!ll .. 681
70 .. 198
70 .. 43]
70~b64
70.. 890
11 .. 1.11
71 .. 329
11 .. '''2
1l.1S1
11 .. 956
12 .. 15&
72 .. 355
72~550
72.140
12 .. 927
1).11.1
61.410
61 .. 668
61.853
62 .. 035
-19 .. )96
381 .. 009
381 .. 682
302,..133
300 .. 111
34.667
'35 .. 748
36.. 832
31.920
39.010
382 ~ 359
383 .. 0]1
383 .. H8
384c403
385 .. 088
298 .. 685
19'.. 63~
294 .. 510,
292 .. 490
2'90.. 3'93
~elO2
385 .. 175
386 .. 461
:!dl .. 11t9
381 .. 837
388 .. 526
286 .. U3
-13 .. 696
-13 .. 306
284 .. 012
281.856
279 .. 681
-12 .. 9]1
-12 .. 511
-12 .. Z2S
Z71.503
27') .. 306
273 .. 091
210 .. 173
2'8.. 631
-11 ~ 892
-11 .. 511
-11 .. 261
-10 .. 9b3
-1O .. 67tt
266.389
264 .I.l1l!l
-10 .. 396
-10 .. 1l7
-9&861
-9 .. 615
-9 .. 371
u .. n8
48 .. 8160
"".. 913
'3.114
613.869
-20 .. 090
306 .. 112
46 .. 680
63. Zl6
63 .. 391
63.551
-2.2 .. "-33
-21 .. 605
-20 .. 825
3o, .. 675
4S.'8Z
62 .. 391
62.565
62 .. 136
62 .. 905
613 .. 012
-3[.584
-30 .. 114
~28 .. 159
319 .. 016
41.1'96
42 .. 291
U .. 3081
44 .. 484
'2 .. 215
373~9b9
374~5H
~H.185
379 .. 615
380 .. 340
31.448
32.516
]J.589
60 .. 492
60 .. 696
60 .. 891
61 .. 095
61.289
3't2 .. Q18
340 .. 483
)38.919
337 .. 326
-4#)D9Z3
-43 .. 969
-41 .. 3",0
-38.984
-36.861
nZ .. Zll
11 .. 305
18.250
6+.9'95
67 .. S59
3U~525
-69.642
-63 .. 596
-58.416
-54.081
-50.2&6
-34 .. 917
650 .. 342
65.681
10.317
*4~998
~195.66<;1
3)5 .. 706
3H .. 1)60
33Z.391
:UD .. 691
328 .. 979
10.046
10.536
.....
10 .. 129
56.598
10.598
10 .. 655
108101
10.154
It6QO
4100
365 .. 324
365 .. 831
36lh339
366 .. 849
53,556
53.94>4
54 ...31 1
54.671
55.02:3
)600
..
5.912
6.763
1 .. 60lt
8.436
geZT8
51 .. 831
52.2'91
52 .. 731
53 .. 152
3700
3800
3900
..,
le622
)90
5 .. 174
51.071
52 8 167
53.263
54.359
55.45]
389 .. 2U
389 .. 9.01
3I90~588
391 .. 27".
391.958
392 .. 6>42
393.32.3
394 .. 004
394> .. 683
395 .. 360
"'.216
:t. 0.01 gibbs/mol
304 .. 7)1
2811 .. 282
261 .. 8054
259 .. 511
257.276
.Ii
T<1' em-I
A2nui
41.Z5'9
4-9.267
<4t ..
:=
X 2 t+
15'.2:98
41~216
AHf;98.15 .. [360.779] ked/mol
LocKp
6.9"
7.,008
7.U!
52 .. 150
8 298 15
Elect'ronic and Molecular Conatants
6.9&'"
sa.su
Symmetry Number " 2
.artie"
State
296
3
.00
GfW .. 29.01285
(IDEAL GAS)
a:2I::
9016.4
25566.0
359.298 .t 0.0.1 ked/mol
~J em- l
~~1~-1
~~.~-l
~.~-1
_1
~.L...!!!.-
e~
2207.00
16,10
-0.01+0
1.9319
0.0190
1.1l63811
1903. S3
15.011
1.748
0.020
1.17361+
0.020
1,07772
2419.84
23.19
2.073
N +
2
Heat of formation
The adopt:ed v<llue for the heat of forl1lation of N2 + (g) .\1:IfO '" 35.9. 298.tD. D1 kc.al/mol is that: recomJllended in a critical
review on the -energetics of gaseous ions by Rosenstock et 81. (1). This value is derived from ionization potentials determined
in the spectroscopic studies of Worley (l) and Ogawa and Tanaka-(~); the IP values Are 125665.8 and 125666.5 cm-~ l"espec'tive1y.
t.Hf'2s8 (N 2 + ,S) is obtained from ilHf" CN 2 ,g) by using IP (Nz;,g) with JAMAr (2.'> enthlllpies (Hj)-H 298 ) for "'2(g). N2 (g). and e-(g) .
6Hl"298 for the reaction N (g) :: NZ+(g) + e-(g) differs froD'! a room temperature threshold energy due to the inclusion of these
2
enthalpi~s and to threshold effects discussed by Rosenstock et a1. (t). ~Hf29S should b~ changed by _1.1181 kcal/mol if it is
'to be uS<ed in the ion convention which e>::cludes the enthalpy of the electron.
Heat Capaci'ty and Entropy
The thermal func'tions are calculated using the program of McBride and Gordon (1.1). the contributions of vibra'tionAl
anharmonicity and rota'tion-vibl'ation interaction a.re calcul",ted via the procedures ~iven by Pennins;ton and Kobe (). In this
proceduro\! t~e energy leVl!!l~ are calculated as follows: ~i = To t G{v) - G(o) '" BvJ(J+l) - DeJ2U+U2 wh~re G(v) = we{V+lJ;) - Z
+- w Ye(v+ll2) and Bv :: Be - 0e(v+l/2).
When a value of De is not available, it is calculated to be De = 4Be Iw e
e
Mo1ecu1al" constant d.ata in the table are from the critical review of Lofthus and Krupenie (6). Electronic levels above 500ao
cm-1 gi ... ~n by Lofthu$ and Krupe.nie dI'e not included since they make ne&:ligible contribution; to the 'thermodynamic properties at
wexe(v+1/2)
6000 K.
,.en::x::o
,.r!!J
References
~
2.
Rosenstock, H. Draxl, B. W. Steiner, dnd J. T. Herron, J. Phys. Chern. Ref. Data

R. E. )o}orley, Phys. Rev. ~, 207 0$:B.l3).
3.
M. Ogawa and Y. Tanaka, Can. J. Phyt.
4.
5.
6.
S. J. McBride and S. Gordon, NASA TN D-I.I097, 1967.
R. t. Pennington and )(. A. Kobe. J. Chem. Phys. ~. 141t2 (1954).

A. Lofthus and P. H. Krupenie. J. Phys. Chell!. Ref. Data .. 113 (1977)
7.
~.
t.
Supp. 1 (1977).
1593 (1962).
N2{gJ~ 3-31-77;
c-Cg>. 3-31-77.
-.1.8 .. 139
-18 .. 116
-11 .. 526
-ith9b4
-16 .. 430
5LS~921
-15 .. 435
ol" .. 971
-14 .. 528
-11t.103
Sept. 30, 1977
N2 +
NITROGEN,
(IDEAL
DIATOMIC
GAS)
UNINEGATIVE
-26 .. 4'2
6.978
7 .. 061
7 .. 227
48~902
O~O13
35.S11
5Q .. 920
52 .. 5L3
..a.859
"9 .. .1.34
0\9 .. 656
0 .. 114
1.. 429
n .. 533
36 .. 090
:U.. 351
-26 .. 291
-19.'.4
36 .. 7ltl
-16 .. 062
7 .. ""24
53 .. 848
50 .. 246
2 .. 16l
34 .. 055
31 .. 235
1.623
-13 .. 561
-11 .. 803
-10 .. SOl.
-9 .. S02
-I .. 715
1 .. 806
1 .. 967
8 .. 100\
5'5 .. 0(7
56 .. 038
56 .. 966
57 .. 813
50 .. 8lt5
Heodt!1
51 .. 995
52 .. 535
2 .. 914
3~ 685
4 .. 414
5 .. 278
33 .. 585
33 .. 116
9.0
1000
IUD
1200
1300
IhUl
8 .. 32l
8 .. 405
8 .. 416
8 .. 538
58 .. 591
59 .. 311
59 .. '180
60 .. 606
61 .. 1'93
53 .. 051
53 .. 5"3
54 .. 013
54 .. 462
54.891
8 .. 591
8 .. 6!7
8 .. 618
88114
8 .. 145
61.H6
62 .. 268
62 .. 763
63 .. 233
63 .. 68[
55 .. 302
55 .. 6'91
56 .. 016
56 .. 440
56 .. 791
8 .. 173
6" .. 10e
57 .. 129
8 .. 7"
64 .. !H7
''' .. 908
65 .. 281t
65 .. 646
1500
1800
1'900
2000
2100
22M
2300
2400
2500
2600
2700
2800
2900
3000
8 .. 822
8 .. 843
8 .. 862
8 .. 879
8 .. 8'95
8 .. 910
6 .. 91 ..
8 .. 937
65 .. 9<94
66.329
66 .. 653
66 .. 966
61 .. 2608
9 .. 0]6
4100
9.0U
70.. 071
4200
4](lO
9 .. 051
9 .. 058
9 .. 065
10 .. 295
70 .. 50a
4500
9.012
70 .. 921
62 .. 144
62 .. :335
62 .. 523
62 .. 101
62 .. 887
uCla
9 .. 019
9 .. 015
9 .. 092
71 .. 120
63 .. 0"
9 .. 098
9 .. to4
71 .. 694
4100
n .. ]15
n .. 507
2t'h94lt
26 .. u2
25.. 916
63 .. 2.31
-5 .. 256
-5 .. 130
by Rosenstock e.t al. (,,),
the enth.!!lpy of the electron.
-4 .. 6"
62 .. 730
-4 .. 422
2"' ..
25c321
26 .. 218
27~ 117
21 .. 595
ll .. 107
20 .. 618
20 .. 127
64-.. 04'9
6!i..;U466 .. 7)3
68 .. 096
-It .. 3J4
-4 .. :n,o
28 .. an
19 .. 631
28.917
19 .. 149
18 .. 658
li!I .. J.67
11 .. 677
69 .. .,.73
70 .. 866
:JS.. Z4-S
36& 151
3'1.059
3'1 .. "1
38..816
16 .. 695
16 .. 204l.S .. TU
15 .. 221
10\ .. 729
14 .. 231
U .. H-5
HZ are separdted by 1.925 eV ("" ... '" Kcal/.mol).

]l",ethod.
.. "5
-4 .. 532
-4.. 80
-4 ... 2S2.
AHf
298
Comparable results were obtained by Krauss and Mies CZ,) using a variational
should be changed by +1.481 kcallmol if it is 'to be used in the ion convention which excludes
Hea1: Capacity and Entropy

The vibrational constants are estimated based on t.rends implied in isoelectronic sequences involving (N 2 -. NO. and 2 +) am
1
(N and NOt). The value adopted for we is '\035 em-I and .... 65 cm- lower than those calculiated by Krauss and Mies (2) and
2
Birtwistle and Herzenberg (). resp;JctiveI y
We adopt the re '" 1.1'9310.003 A value calculated by Birtwistle and Herzenberg () as it agr:cs with the valUE! suggested
fI'Om the above isoelectronic series. The calculations of Krauss and Hies (I) suggest re '" 1,22 A which, in our estimation, is
12 ... ,ZlO
13 .. 68J
15.11.6
-It .. ;ua
-. .. 1.16
-4 .. 156
- .... 1.29
-4 .. 104
too high. Be is calculated from re while Cl e is estimated from the aforementioned isoelectronic series.
srune as one would ca.1culate assuming a Horse potenti15.1 for the electronic ground state.
16 .. 55.
1I!II .. OU
19 ....11
-4 .. 0&1
-4 .. 059
-4 .. 019
References
1,
F. R. Gilmore, J. Quant. Spectry. Radiative Transfer ,"
82 .. """)
-4 .. (II,l1
-4 .. 004
2.
U ....U
85 ... 415.1
-] .. 985
-] .. 91.
'0.. 95,
No low lying excited states at'e assumed to exist
(1.
ThiG (le value is the
1.1.
H.. S. W. Massey. "Nega.tive Ions," 3rd ed., Cambridge University P!'i!ss. C4lIlhridge, 1976.
86 .. 'In
a8 .. !S0l
.... J.960
-) .. 941
5.
6.
H, H. Rosenstock, K. Draxl, B. W. Steiner, and J. 'T. HeM"'on, J. Phys. Chern. Ref. Data ... Supp. 1 (1977).
13 .. 253
90.. 045
-31 .. 936
7.
M. Krauss
12 .. 058
63 .. 900
64,,1259
64.. 215
41 .. 606
12 .. 269
11 .. 716
U .. 283
10 .. 790
10 .. 296
" .. !!In
93 .. 156
94.. 125
-) .. 925
9 .. U2
9 .. 121!1
12 .. 409
72.580
9 .. 134
12.147
HelO
9 .. U9
9 .. 145
12 .. 912
64 .. 661
47 .. 1213
9~150
n ... 01"
73 .. 2]3
64 .. l n
SlOO
'S900
6000
73.389
64 .. 951
65 .. 0'"
41.991
,.156
9 .. 1.61
13.543
65 .. 238
12 .. 235
6.~368
64 .. 519
42 .. 518
41.....'0
" .. 342
,n .. 25'
46.16'
" .. 913
"9.. 129
9 .. 103
9 .. 308
.... 14
1 .. 31'
7 ... 823
96..JCM<
91 .. "2
D. F. Birtvis'tle -Md A. Herzenberg, J. Phys.

lWd
:s
~.
....::x:
::a
o(')
::x:
m
ill:
(;
)00
;!
aD
m
In
.....
CD
CD
"til
"til
JANAf Thel"l'OOchemic.!l Tables:
12 .. 761
63 .. 407
6l .. SJ5
)00
"n
en
c::
369 (1965).
3.
)00
NI
~),
N (g), e-(g), N(g). and N-(g), 3-31-77.

2
A. Lofthus and P. H. Krupenie. J. PhYf:. Chem. Ref, Data ,. 113 (1977).
Co.
ill:
According to Mullikenis rule this reduces the binding energy by abO\.l't 1.25 eV ('1.029 kcalltnol).
-4 .. 739
22 .. 084
]"'.. 33'
In support of the adopted value there "re two additional studies 'to
consider. First, Massey (~) discusses qualitatively the electronic and molecular structure as follows. The ground state of N2
has a closed shell configuration. The corresponding configuration for N2 - is obt:,ained by adding an additional elec1:ron in an
-4 .. 8231
21~526
17 .. 185
This compilation contains results through 'the end of 1973.
56 .. 382
-4.'U5
32 .. '28
33.. 433
Heat of Forma tion

The heat of formation a:t 0 K for N2 -(g) is b-ase.d on the electron affinity value (:EA) derived from the. Rydberg-Klein-1:ype
calculations of Gilmore (.!). Use of this adopted value, AW } :: -1.6.tl,O eV and auxiliary data (~) leads to t.HfO :: 37.t23 kcall
Z
mol and DO (N -) :: 190130 kcal/mol. Additional discussion on N'2-(g} may be found in the reviews by Lofthus and Krupenie (~.> a.rt!
2
Massey (~).
The adopted EA is the only tabulated value for the ground state given in e re.cent compilation by Rosenstock et; a1. C).
l1HfO is conveI'ted 'to ~Hf29B by use of JAMAr (~) enthalpi-es (H - H

) for N {g), N,-(g). and e-Cg) .uHf'hs should not be
O
2
29S
interpreted as a room-temperature electron affinity due to 'the inclusion of these enthalpies and to threshold effects discussed
61 .. "'27
31.624
-50. on
-4 .. 91'S
22.512
]0 .. 121
0,003]
antibonding ITg 2p orbital.
21 .. 5 ... 8
23 .. 060
29 .. 819
:!:
In contrast to 02 -(g). in "the separated at:onl limit the ion N" - is not stable so 'that we. expect the lowest level of N2 - will be
at least 1.25 eV above that for N as well as occurring at a larger nuclear st!paration. Second. Bir'twistle and Herz.enberg (~)
Z
developed a theory of vibrational excitation through an intermediate state which predicts the.t the lowest energit!s of N2 - and
-5 .. 941
-5 ... 137
-5 .. 551
-.5 ... 39.
22 .. 631\
1\2'"
re:: [1.193
-6 .. J.JS
2l~HI
....
....
I .. H6
51 .. 631
'52: .. 794&
53.911
55 .. 167
a :: "
-6 . . . .
51 .. 61111
58 .. 810
60 .. 1<u
19 .. 959
20~ 8>\9
9 .. liO
5Z00
5300
50~505
Ul~Xe :: [.1 2 0 )
o.~ :: [0.015] Cl'II- 1
40 .. 696
5500
:'"
1,6 .. 415
- ' .. 12",
-6 .. 151
[1900J cm- l
[1.691] cm- 1
39.786
=-C
~
1" .. 655
15 .. 534
45 .. 201
46 .. 214
41 .. 249
41 .. 310
49.. )95
-1 .. 080
-1 .. 559
Be
63 .. 7)9
5100
<
27 .. 90'9
21 .. 427
4! .. SOIt
42 .. 318
43 .. 281
44 .. 232
&i
u.u.
21
III
28 .. 390
12 .. 906
H .. 779
2" .. 521
24 .. 035
4000
4100
12 .. 037
28 ... 869
25 .. 007
9.019
9 .. 0.28
soeo
29.341
25 .. 4'93
3800
:5900
...9CO
lO~ ]09
11 .. 111
30 .. 298
2'9 .. 823
298
61 .. 121
61 .. 335
61 .. 544
61 .. 148
61 .. 948
10.. 117
40 .. 668
19~070
68 .. 6500
"0.
31 .. 1'12
31 .. 2"
]0 .. 712
17~
68 .. 904
b'll .. 151
69 .. )91.
6' .. 625
69 .. 85ft
noo
6 .. 0'94
6 .. 921
1 .. 758
5 .. 602
9.453
18 .. In
9 .. 0Q2
9 ... 011
3S00
68 .. 390
39 .. 816
58 .. 659
58 .. 931
5'9 .. 207
5'9 .. 469
5'9 .. 72'"
3600
3300
3400
8"
31 .. 803
38 .. 438
39 .. 1.31
3Z~lU
58 .. 017
5'9 .. 'il12
60 .. 213
60 .. "'49
60 .. 679
60 .. 90)
w.
lZ .. M9
58 .. 372
61' .. 562
67 ..
68 .. 122
3200
57 .. 456
57 .. 712
8 .. 949
8 .. 961
8 .. 912
8 .. 982
8.992
:3100
CD
35 .. 019
'IT,
!AeR.
36.. 086
1600
:riii
'i' cm-
State
OGI"
35 .. 520
1100
-2 .. 013
MIt'
31.000
0 .. 000
loftOO
:r
11"-8"..
48 .. 859
'0.
&HfhB .15 :: [35.520] kcal/mol
N2
48.859
oe.
!l'
-(GO-II"_lrr
lIBfa ::: 37 .t 23 ked/mol
190 .t 30 ked/mol
Ele.ctronic Levels 4nd Quantum Weights
6 .. 918
6.0
'<
so
DO ::
N2
0
10.
2
208
500
~
"U
CpO
( N2 - )
S298 15 ::: [48.86 1 0.1] gibbs/mol
GFW=28.01395
~-----p~~-------
T. K
ION
GFW ::: OZ8.01395
(IDEAL GAS)
NITROGEN. DIATOMIC UNINEGATtV ION (N,,-)
ill:
m
Z
....
53 (1971).
r. H. Hies, Phys. Rev. A!.. 159'2 (l970).
-1 .. ,U
-3 .. '06
-3 .....
-] ....0
99 .. 491
-) .... 3
101 .. 0"
1OZ .. 7U
lD4 .. JJJ
105 .. 'IM
... .1 .. 11.
-1 .. 110
-1 .... 5.
"3 .. 160
Sept. 30, 1!H7
N2
9
.!'I
...
CD
CD
10
......
CD
II.)
!=::r
eo
CO
eo
"~
GFW = 1112.03714
<CRYSTAL)
SODIUM SULFATE. V Wa S0 It )
2
C')
::r
SODIUM
~<
~
~
z:
~
....co
~
SULFATE,
(CRYSTAL)
(NAZSOQ)
aMf
NA204S
10'
-329.9 .t 0.15 kcallrnol
&Bfige.1S = _331.696 1 0.15 ked/mol
5298.15 = 35 754 -'.: 0.1 ca.l/(mol 10

1't(V .... IV) "' 458 t. 1 K
GFW=142,03714
AHt"(V ... IV) " 0.061
0 D15 ked/mol
NA204S
Heat of Formation
T, K
-------~~------Cpo
!r
-1Go-lI"_l"
0
100
200
29.
0.000
15.904
25.255
30.627
)00
30.711
'CO
...
OoCOO
INFINITE
10.306
24.620
3ti.390
3'5.154
35 .. 754
34 ~tt60
35.9.44!).340
35.755
36.61.07
50~167
Jr-W_
MIl"
Shibata et al. (~) measured the emf of the cell:
dGf'
IAoKp
-5.549
-'t.873
-2. 751ft
0.000
-328 .. 959
-330 ..... 75
"'331 .. 315
"'331 .. 696
-321!1.9S9
-321.789
-312 .. 132
-303 .. 517
INFINITE
0.051
3.332
-.Hl .. 69'9
-33) .. 632
-303.3~1
37 .. 009
-293.743
,220 .. 98)
U.O .. St91
36.3H
5.'t02
- - - - - - V... IV TRANSlTlOtc ..... _ ......
~9.036
.00
37.9bO
53.441
H .. 503
6.969
-333.878
600
700
800
.00
1000
40.947
43.722
.. 6.378
48.955
51.475
60.631
67.153
73.165
18.717
84.066
"'2.436
45.506
46.59'4
51e639
10.917
15.151
19.657
24~~24
54~620
29~446
-333.738
"'333.272
-345 .. 512
-3" .. 192
-342&648
103~260
3"'1 .. 133
2Z2 .. 481
-283. na
12oft .. 020
-273~
116
-263.748
-255.062
99 .. 100
82.345
69.679
-243~831
59 .. 210
-232 ~ 760
50~869
Ha(amalgam. 0.2077')lN~2S04(sa't. soln.)~ Hg2S0tr.IHg a't 306-310
Extra-
1(.
pola1:ing their results 'to 298 K. correcting the observed voltage for the formation of the Na-amalg4.lll. and converting to
absolute volts. we have Ecell " J.JJIt04 volts for the reac'tion at 298 K. Z Naec) + Hg S0I.4{c) "' Z HgC.t) + NaZS0It(c,V). From this
2
voltage we calculate tlGr
:: -153.77 kcal/mol.
Taking t.Gf2geCHg2S04'c) :: -11.<9.66 kcallmol (~} and reference e.ntropies from
29S
(1). we calculate lIGf29B(Na S0 4 .c,V) ;; -303.43 ked/mol and .6,Htz98(Na2~.6V) =-=.JEl,.60.!D.2 kcal/mol.
2
The heat. of solution at infinite dilution, ~Hsoln2sB(Na2S0tl'c,V) ;: -570.!l0 cal/mol adopted in this tabuld.tion is based on
our reanalysis of t:he heat of solution meaSUN<Jl[ents of Gardner et" a1. (~), arodale and GiauQue (), Pitzer and Coulter (~).
Coughlin (2.) as corrected in (~), and Readnour and Cobble (~).
When this result is combined with heats of fOt'l"f\ation of the
infinitely dilute ions from CODATA (~). we obtain 6Hf 29S (N~2S0t.' .., H 0) ;; -332.266.!O.lJ kcallmol and ~29S(Na2?S.~
2
-331.696t.O.1S kcal/moL The experimental nHsoln
values and the nUl:'.ber of C'eterminations are -582t.5 callT.'lol, 6(::'), _574
298
cal/mol, l(~), -564.!.10 cal/mol, HE). -565130 cal/mol, 5(2,. ~)~ and -567:tl2 cal/mol, 9(~).
We adopt 6Hfhs(Na2~'c,V) :: -331.69610.15 kcal/mol) [rom the heat of soludon results for consistency with the other
n:odific~tions
O! Na S0 {c)(1).
Z 4
Heat capacities of NaZSO .. (c,V) have been measured by Pitzer and Coulter (.) over the range 13.74313."4 K and by Shmidt
and Sakalov (~) in an adiabatic calorimete.r over the temperature range 324,2-503.06
Shmidt: (l-..2.) later carried out addi-
1(.
tionsl rnedSU!'emen"ts which he combined with the earlier measurements of Shmidt and Sakolov (~) and reported Cpo values extending
from 29 B . 5 -503.1 K.
We have smoothed "the experimental dd. ta (~. ~, ~.9.) by f itt ins; Ule data wi th orthogOJ"lill polynomials over
selected oV>!!!l'lapping tempel:'ature intervals.
The data have been smoothly extrapOlated to 1000 K.
the calorimetry enthalpy differences measured by Coughlin
(2.',
May Cll), and Denielou et al.
arc higher than ou!' cdlcu]"ted en1.halpies by S%. S\, and 2\ l"'espectively "t" 400 K.
(!l)
(.!:1).
We have given no weight to

These measured enthalpics
The Cpo meaSl,.lrementS of Popov and Galchenko
from 373-14-68 K appear to be J'liased. being too low at 373 K and too high at 466 K.
299
1'5 derived from our combined
smooth fit based on SJ\ " 0.059 cal/(mo1 K) and H1.4-HC; :: 0.610 ca.l/mol derlved from a Debye rJ_law extrapolation.
N"2S0t.(c,V) is the stable low-temperature modification of anhydrous sodium sulfate which is obtained by crys'tallization
under ordinary pressure.
I(
The mineral is known as thenardite and exists in the form of
orthorhombic crystl:lls (space group Fddd)(!..).

Polymorphism studies
n.
1.
by
Kracek
(~)
indicated five distinct modifica'tions of .!Inhydrous sodiur.1 sulfate, i.e.
Calorimetric studies of Shmidt and SOKolov
(~..>
v,
IV,
nI,
as well as the x-ray work of Simanov and Kirkina (.:!2) suggested another
form, stable at high temperatures which is labeled a5 15.
Brodale and Giauque
(~) hav~
recently reviewed the relationships
among the vat'ious crystalline fOI'ms of Na S0 4 (c), Their analysis shows "that Na S0 (c,V) is the stable for-m f['Om 0 to 458 K;
2
2 4
~2~(C.IV> rather than Nd2~(c,III} is the s'table form from 458 to 514 K; Na2S0~(c.!) is t"he form stable from SIt. K to
the melting point.
NIi SOij(c,IIIl is metastable at all tempe.r-atures from 0 1;0 517 K.

2
Na S0 (c,rt) is a meta-stable phase

2 4
The phase transitions are sluggish and subject to hysteresis.
FoI'ms 'if, IV, and ur can
all pet'sist: far beyond their- stable regions.
intermediate between foI'"ms III and T.

The heat of transition
~5B(V
.... IV)
= 6Hl5 cal/mol is discussed on the table for
the transition is tciken from the work of Kracek
(~)
.!Ind Brodale and Gia1.1que
(~).
Na2S0I.jCc.IV}(~).
The temperature of
The heat of transition from metastable
Na 2 SO .. (c::,V) to metastable Na SO .. (c,III) .iHth7{V ... III) :: 10~l.!20 call1:'lol has been discussed on "the t..,.ble for Na S0 tl (c,III)
2
2
(1),
This compares to ii.Ht~21(V .... III) :: 1030~25 cal/mol from Shmidt and Sokclov (~) lind t\Ht
(V" III) :: 10LoQ:.:20 cal/mol
S14
from (~).
The heat of tra.""1sition from metasta.ble Nd2S04-Cc,V) to metastable Na S0 (c,I) at 512!l K is obt:ained by sur..rlH'Ition of
2 4
lIHt{V .... III) :: 1021 cal/mol and tlHt(III .... I ) :: 1642 callmol (~) to yield bHt
(V .. 1) = 2663:!:25 cal!:::tol. in goad agt'eemcn"t
with the value me.!lsured by Shmidt and Sokolov
(~),
6Ht
S12
S21
(V ..... I) :: 2673:!:5 cal/mol.
Bt'odale and. Giauque
(~)
give Mlt
512
(V'" I)::
2681.!20 cal/mol .
.References
1.
2.
3.
Dec, 31, 1966; June 30, 1978
4.
5.
O.
7.
r. L. E. Shibata, S. Oda. and S. Furukawa, J. Sci. Hiroshima Univ. (Japan) 3A, 227 (l933).
!CSU-CODATA Task Group on Key Values for Thermodynamics, CODATA Bulletin No:-28, April, 1978.
Na{ref st), 6-30-62; 0l{rE!f st), 3-31-77; S(ref 8t), 9-30-77; Na2S0~{c.IV),
NazSO~(c,I}, 6-30-78.
W. L. Ga.rdner, E. C. Jekel, and J. W. Cobble, J. Phys. Chern. 73, 2017 (1969).
G. E. Brodale and W. r. Giauque, J. Phys. Chern. 76, 737 (19721.
K. S. Pitzer' a.'"ld L. V. Coulter, J. Amer, Chern. Soc. 60, 1310 (1938).
J. P. Coughlin. J. A.'ner. Chern. Soc. 17, 8SS (955). -
~: ~:~: ~~:1~~u:n~ne.J~.WSo;~~~~~R~~~~j.C~~~~g~'c~!~~ ~~S~~~i

10.
11.
12,
13.
14.
15.
N.
M.
L,
H.
E, Shmidt, Russ. J. Inorg. Chern. 12, 929

N. May, TAPPI 35. 511 (1952).
-
(1967),
(1961).
Na2S0~(c.II1},
NA20L;S
Denielou. Y. fOUrnier, J. P. Petitet, and C. Tequi. C. R. Acad. Sci., ?aris, Sel'. C, 269, 1517 0.969>.
M. Popov and G. L. Galchenko. J. Gen. Chern. USSR 21, 2489 (1951).
r. C. Kracek, J. Phys. Chern. 33, 1281 (l92!l); F. C. I<racek and R. E. Gibson, J. Phys. Chern. 33, 1304 (1929); 34, 18B (l930}.
Y. p, Simanov and. D. F. KirkiM, Russ. J. Inorg. Chern. !, 364- (1951).
- -
,.
:J:
t.h
Transition Ddta
from a.queous solution above 305.55
m
m
,.
-4
SODIUM SULfATE,
SODIUM
SULFATE}
(CRYSTAL)
IV (NA2S0q)
03714
NA20qS
-------kcolI....
U"-W_
-(G~-HO. .)/T
30&621
35.S6e
3!'>.888
0.000
-331.034
"303.495
Z22."'''S
...
30& 711
3".680
3~h07B
45.414
350889
31.143
0.057
3.332
-331.0318
-333.570
-303.3l0
-293.735
220.965
160oit67
36.0"7
50.302
38.S08
5.",,02
----- .. - V-IY TR,lNSITION -----
,00
37 .9bO
~3.575
39.b37
6.969
-333.811
~llt
38.lt11
5,. 630
ItO.Oll
1~508
bOO
40.""7
103.122
bO.765
42.570
10.917
67.287
"'~.b4Z
15.152
4(h378
48.955
51.475
13.300
76.912
84.201
"8.728
51.773
!501t.754
19.657
24.424
Z9.4'tb
CpO
alfl"
b.Gt'
Loc Kp
0
100
2CO
2
300
400
700
bOO
.00
1000
GFW " 142.03714
S29B.1S " (35.887 O.lJ cal/(mol K)

Tt{V ... IV)
1.l58:1 1 K
~Hf2ge.15
Tt{IV
llHt{IV .... r} :;; 2.601 0.020 kcal/mol
-0.
1) ::
514
.i
= -331.635
tlHt O (V .... IV)
1 K
0.1& Kcal/mol
O.061:!: 0" 015 kcal/mol
N'2 0 4 S
-283.144
124.023
Broclale and Giauque (1) det:ermined the heat of solution at infinite dilu1:ion 6Hsoln29S(Na2S04,c.IV} = -635!.1 cal/mol for
the proces~ Na 2 SO q (c,llJl .... Na 2 S0 4 {"" H2 0).
When this result is combined with the hea.'ts of formation of the infinitely dilute
ions from CODATA (~). we obtain llHf29S{Na 2 S01j.'< H2 0} " -J32.266!O.13 Kcalimol and ~.!if298(Na2~,c!IV) " -J'3l.fi31!O.15 ked/mol.
Brodale and Giauque (!.) have also deteI'lr.ined the difference in 6Hf
be'tween Na SOIj{c,IV) and Na SOljec.V) by direct heat of
298
2
2
solution experirnents.
We prefer to give complete weight to these reliults using 'the same calorimeter'.
6Hscln29SCNa2S04'c,V)::
-5711 cal/mol (1.) which leads to Mir 29S (V
lV) :: 61:!lS cal/mol.
When this is combined with auxiliary data for Na S0 (c,V)
2 4
331.635:.0.15 kcal/ro.ol.
This value of t:.Hf29B is adopted in this tabulation .
-fo-
-273.735
99.101
82.355
l>
The heat capacity of-Na 2 S0 14 (c,IV} has been taken equal to the heat capacity of 'the V form from 2913-514 K
(!..
~).
The heat
of "transition (V .... IV} adopted here leads to a calculated entropy of tr<'lnsition of 0.133 cal/(mol K} and S~SB(Na2S04.c,IV) '::
50.304 cdl/(mol K).
Brodale dnd Ciauquc
state that .he small difference in entropy (between 1V and V) mea:;s that on the
59.ZZ't
avera.ge the hea't capacity of Na 2 S0 4 (c ,IV) should exceed the heat c<ipaci ty of Na S0 (c, If) by only about 0.3\ over the range
-232.833
50.885
298-511.< K.
(1--)
We calculate S29S{NCl,2S014'c.JV) :: 35.887 cal/(mol K).
Na Z S0 4 (c,IV) is the orthorhombic modification of anhydrous sodium &ulfate stable froJl'", 458-514 K (!.' ~_).
persist dor.m 'to
10\0'
temperatures.
The p:::-escnce of moisture enndnces the achievement of equilibrium.
study has failed to o::'set've 'the IV n::cxlificatioI: (!!),
recent
This form can

R,!II}l:iU'l
and DSC
The (V .... lV) transition at 1:58 K has been discussed previously (see
and above), 6Hr 29B (V ->- IV) :: 61:15 cal/mol,

Since 6Cp :: C (!'. l). ~S8(V '"" IV) ::: 6}115 callmol.
1058 K for the transition is taken from Kracek (~) and Brodale and Giauque (~).
(~)
The temperature of
The transition from Na 2 S0 14 Cc.IV) 'to Na 2 S0 4 {c,I) haG been found to occur' at 514 K (l. ~).
The hCilt of the 'transition hus
not been c!irectly measured although Shmidt and Sokolov (~) obtained t.Ht~16 ':: 2584!l5 cal/mol for .!I sample of ground Na S01;
2
which could have been Na,2S0I<{c,:;:V) (st;e .U.
We adopt the value of the heat of transition ~14(IV .... I) '; 2S07!20 cal/mol.
This is ob'tained by sUmD11:ition of llHt(IV
III)
-t
(!. I)
and lIHt{III'" I)
(!. l),
all reduced to 5110 K.
Other measurements
include that of Kreidl and Simon (~) who found t.!1tSll OV .... I) :: 2300 keal/mol and Popov and Galchenko (2.) who found
IlHt 518 :: 2586!64 cal/mol on first heating.
Later heating dpparen'tly convcr'ted some sample over to the III modification,
The he,1.t of 'transition from metastable Na 2 S0 4 (c,IV) 'to metastable Na SOljCc.III) is obtained fr-oJl'. heat of solution measure2
Br>odale and Giauque (!.) ob'tained l\HsolnZ9S(Na.2S04.c.IV) ':: -63S!1 c~l/mol <I."d
ments on 'the s~para'te crystaJline forms.
-1273!4 ca.l/mol from which lI.Hr
OV'" III} :: 639:!:lO cal/mol.
Combining this result with th~
29S
difference betweer: H51g-H298 fol" Na2SO.,(c,lV) and Na 2 S0 4 (c,III) we Obta.in ~19(IV ,... lIT) :: 9~_f!~_~9__ ~_~~_~rn_,=,~.
Shmidt and
Sokolov (~) have mea.sured the heats of transformation of Na S0 14 {1.henardite} ... Nd. S0 (c,I) and Na S0 (c,!Tn ... Na S0 (c,I}
2
2 4
2 4
Z 4
calorimetrically from ",'hich we obt<'lin lIHt s U;(thenaroite ... III} :: 954:!:20 cal/mol.
Brodale and Giauquc (f) have speCUlated
that the "ground then<irdite" of (2,.) was actually the IV l:1odifica'tion of Na S0 .

2
"
!II
::r
0
III
::r
i:I
1.
G. E. Brodale and W. F. Gja,uque, J.
2.
ICSU-CODATA Task Group on Key Values for Thern.odyn;)JJ',ics, CODATA Eulle'tin No.
3.
10.
f.
C. Kraeek, J. Phys. Chem.
Phys. Chern.2.... 737 (1972).

26, Apdl
1978.
Na SOij(c,V), N"2S04(c.III). Na S0 c,I). 5-30~?il.

2
2 4
1281 (1929), r. C. Kracek and R. 1:. Gibson, J. Phys. Chern. ~, 1304 (l929); ~, 188
ll,
(1930).
:ID
S.
N. E. 5hrnidt and V. A. SokOlov. Russ. J. Inorg. Chelf,. ~. 1321 (19611.
E.
E. L. Kreidl and L
:::tI
o(")
::J:
IT!
31:
n
l>
I"""
;;!
W
I"""
!P
.....
CD
CO
N
fI)
c:
31:
IT!
Z
-f
Simon, Nature 181, 1529 (l958).
CD
:""
7.
H.. M.
B.
J. E. D. Davie.3 and W. F. Sandford. J. Chern. Soc Dalton Trans, 1912 (1915).
III
-4
::J:
IT!
."
."
I"""
IT!
References
'<
'TI
IT!
Brodale and Giauque (~) give t.Ht5V.'IV ." I) :: 2511 cal/mol.
It.HSOln298(N<l2S0~,c,III) ::
31:
Transi tio!"! Data
Co.
l>
-263.180
-25!'>.lO8
-243.6'11
69.691
(~),
we obtain l\Hf29f1(Na2~,c!IV)::
lV-I TRANSITION - - - -..
-333.b76
-333.210
"345.450
-3".130
-3"'2.560
(CRYSTAL)
Heat cf formation
S'
T, K
CNa S0L!)
2
aHq :: (-329.815 kcal/molJ
GFW~142,
----..-....---
IV
Popov and G. L. Galchenko, J. Gen. Chem. USSR!.!.. 21./.89 (1951).
P
<
0
:-
....
z
:"
June 30, 1978
NA204S
P
!'I
....
CO
II)
CIt
I\)
9
~
:'Ill
SODIUM SULFATE,
SODIUM
SULFATE, I (NA2S04l
(CRYSTAL)
NAZ04S
GFW-142.03714
T. II:
Cpo
S"
-(;,-H"_)"
aul"
8"-8". .
6G1"
Loo II:p
2.8
38~lSO
38.297
38 .. 297
0 .. 000
"'330.031
-302 .. 616
221e821
:z
'00
-DO
38 .. 533
lt9 .. 679
58.602
38~2:98
O~O71
220~
39 .. 809
"2 .. 10 ..
.3~9"1!
-330 .. D27
-331 .. 357
-331.239
-302.~5
500
36 .. 175
39.378
40.635
-29) .. 204
-28) .. 680
160 .. 197
123 .. 995
,h
40 .. 806
59.726
43 .. 1502
8~519
.00
700
600
.00
1000
41 .. 905
43 .. 270
't4 .. 160
'&-6 .. 330
47 .. 675
66 .. 121
7Z .. b82
78 .. 556
45~996
12~O75
49 .. 349
"'3)0.921
.... )30 .. '&31
-342.171
83 .. 919
B8 .. 880
52 .. 639
~S .. 821
58 .. 882
16 .. 333
20 .. 13lt
25 .. 288
-3lt1 .. 669
29 .. 999
-JltO.,H?
.... 235 .. 361&
99 .. 874
82 .. 666
70 .. UO
59 .. 721
51 .. 08
1100
49 .. 410
93 .. 51b
61 .. 822
301\. .. 963
-339 .. 089
-22:" .. 92'"
.0\ .. 688
p
!-"
....
:=
N
(Na2S0~)
GFW ::
(CRYSTAL)
142.0371~
Shs " (38.297 1.0) call (mol 10

n(trI ... I) z: 509 t I l (
ARfha :: [-330.031 1 0.2] ked/mol

t.HtOOII ... I) :: 1.S~6 :t O.OZO kcallmol
T1: (IV ... I) " 511.i
:t
1 K
li.Ht0(IV ... 1) :: 2.607 1 0.020 ked/mol
TlD(I ... I.) :: 1157
:t
1 K
fdim0(I ... 1) " 5.700 0.10 kc05l/mol
NA204S
kcalI_
~-----~mM------~
~...
...
Heat of formation
The heat of fonnation 4dopt:ed in this tabulation is obtained from aHf29S(N"'2S04,c.III) by adding tJltSD9(III .... X) :: 16t{6
cal/mol
0
100
200
1 .. 9"9
n8
1V'''l TRANSl HON ........ _-
-27lt .. 191t
-l6/t.71e
-2~6 .. 639
-2""5 .. 936
U!11
50 .. 279
96 .. 033
-bJ.41t()
37.10 ..
...------ .. - - - f1EL TIN'
1200
1.300
509"0
524"9
}foOO
53~919
1'500
;5 ~ 350
97 &8S0
102 sOl1
105&958
109&727
M .. blt1
61 .. 363
69 .. 981
72 .506
39 .. 880
"5.050
50 .. 369
55.833
-382 .. 090
-379 .. 951
-311 .. 684t
-38"~O99
(t.. ?,.)
and the difference. bet'ol'een H50geK~9S for Na SO k4 (c.rU) an6 Na SQij{c.l) (~).
Z
2
Heat Capacity dU"ld Entropy
-213.69"
-199.5731
-185.61"
-111.810
)8.918
:33 .. 551
28.975
Z5.032
Heat capacities of Na S0 (c, I ) have been measured by Shmidt and Soko1ov C.~) in an adiabatic calorimeter over the
Z 4
temp!!!rat.ut'e range 538 ..55 _ 1021.75 X. The direct he4ting measut'eRlents of Popov and Galchenko (~) using a heat-flow calorimeter
Enthalpy measurements by drop calorimetry have been carried out
are in substantial agreement.
by
Coughlin
(~.
515 - 1143 1<),
Popov and Ginzburg (5. 1173 - 1'290 10, MAY O. 5Z0 - 1157 1<), and by Denielou et al. (8, 516 - 1154 K).
The data of May-(~) are not in agreemen; with the othll!r enthalpy results. The en;h!:llpy data of refeNlnces
in general agreement but our derived Cpo values are lower than the calorimetric CpQ
slope.
(1)
(~. .. !)
are
results below 600 K hut show the proper
O!!!rived Cpo values from Denielou et 051. (.> are in agreement with the calorimetric results above 930 K.
experiments seem to show a change in the slope of the Cpo curve near 900 K.
extrapolate smoothly to 1500 K.
c~lcull!.ted
AIJ. of the
We adopt Cpo from 530 - 8S0 ]( from C.~) and
Cpo v"'lue~ below 530 1< are obtained by graphicdl extrapolation.
The entropy, S29S' is
in a m."nner analogous to that of the heat of fOr1Tl4tion.
Transition Dat ..
Na S0 (c,I) is 'tho:!. hexagonal modification (space group D~d or C3m1(!, !..Q.) of anhydrous sodium sulfate stable frolll
2 4
514 - 1157 1<. All the low-te.m.pera.ture modifications (III, IV. V) are converted to the high temperature foI'm between 500 - &30 K
(~). Mi!S14(IV + 1) !! 2601 eal/mol q. ~). ~12(V + I ) :: 2663 cd/mol q, ~) and bHt s09 (III .. I) = 16l.J6 cal/mol (t.. !).
A small anomalous region between 963.15 - 993.15 K on the Cpo curve for HazS0tr..Ce,l) was reported by Shrnidt and Sokolov (~.>.
who attributed the anomaly to
transition to a.nother phase of Ma S0tr. 'oIhich 'they referred to as the 6_phe.s-e..

2
sufficient evidence to wa.rrant our inclusion of the 6-phase.
&;
The-re is not
~l'ting
Data
The he.st of melting of N"2S014(c,I) ... Na S0 14 ({) has been det'ived from drop calorimetry data by Denie10u et al. (!.
2
S.S8~O.13 kca.l/mol). Coughlin (5. 5.67:1:0.1 kcd/lloU. Popov and GinzbuI'a; (5. S.77.!:O.2 ked/mol), and MaY (2,. 5.810.2 ked/mol).
No f11l1!ntion
~Ias
made of the 6 ph;se.
Belsed on our selected Cpo values for
Na
so {c,I) and Na S0 4 (.l), we derive Mim(I 0

2
2 lt
There is good agreement on t:he melting t:eJllperature which we
5.70tO.10 kcal/mol, using the enthalpy data of Coughlin (.).

take as Trn(I .. I.) = lIS?!:l K.
References
1.
G. E. Bredale and W.
2.
r.
Giauque. J. Phys. Chern.
!!.
737 (l972).
3.
N4 S0 4 (c,V), Na S0 4 (c.I\'), Na S to k,III>, 6-30-78.

2
2
2
N. E. Shmidt and V. A. Sakalov, Russ . .i. Inorg. Chem. ..' 1321 (l961).
14.
5,
6.
H. H. Popov and G. L. Galchen'k.o, J. Gen. Chem. USSR l, 2489 (1951).

?2. 868 (1955).
M. H. Popov and o. M. Ginzburg, J. Gen. Chem. USSR.!!. 1107 (1956).
1.
a.
M. N. May, TAP?I ll. 511 (1952).

L. Denielou. Y. Fournier, J. P. Petitet. and C. Tequi, C. R. Acad. Sci. Paris
9.
Y. P. Simanov I1nd D. r. Kirldna. Russ. J, Inort. Chem.
10.
J. P. Coughlin. J. Arnel'. Chem. Soc.
H, r. Fischmeister, Honatsh. Chern.
~,
~~
ill.
1:577 (19S9).
36U (l951},
420 (1962).
Dec:. 31, 1966; June 30. 1978
NA204S
:::E:
11;
rn
rn
-t
:I>
(CRYSTAL)
SODIUM SULFATE. III CNa S0 4 )

2
SODIUM
SULFATE,
(CRYSTAL)
III
(NA2S04)
__-----p~md------~
-(G'-II"_)rr
H"-H"_
Cpo
0
100
'00
39.673
"330~bn
-321.Z17
-312.281
"b
llS.55]
-4 .. 895
"'2 .. 764
-}29~ 789
l5e2't4
30.872
37.02.
:31.02"
0 .. 000
-330s988
-303. lin
INFINITE
102 .. 009
341 .. 2"0
2lZ .. 239
>00
30.968
35.885
41.388
:H.Zl'5
55.351
37 .. 02.~
38 .. 296
4100.862
O.O!H
3.395
1 .. 244
-330c991
500
-,332 .. 895
303.014
-2'93.550
-2~3. 710
220 .. 742
160 .. 386
1 Zit .. 0Qf
'0'
"1.961
Sb~094
ltl.125
7 .. 620
- - - - lll-i H!.ANSlTION --_ ..... _ ...-
.00
700
800
.00
1(,00
475823
54.257
60 .. 692
6t3~oft65
71 ~320
"'3 .. 957
47.308
50.190
54 e )42
57.929
11 .. 705
16.809
22 .. 556
.co
0.000
0.000
IIb.30't
11 .... 39
67.127
73.561
'tCe7er.
78 .. 966
86~506
93.911
INFINITE
60.389
-5.623
28~9H
35~982
MIt'
-}28~325
"'332~861
.. 332 .. 242
"'330 .. 906
"'3'11 .. 905
... :n8~961
"'335~itOIt
aHf
.
:: -330.988 .1 0.15 kcallmol
2s8 15
lI.Ht<) (III ... I) ;: 1.646 .1 0.020 kcal/mol
.
"" 37.024 :I: 0.1 ca1/(mol 10
5
296 15
Tt (III .... I ) '" 509 11K
NA204S
Heat of Formation
T. It
S'
6Hf1} ;: -3'28.325 t. O.lS kcallmol
NA204S
_....
GFW=142.03714
GFW" ;: 11+2.03711.4
IlIGr
-328.325
"213.921
-264.300
-256.111
-24't5.556
-2l5.362
.... Kp
99 .. 77"\
8Z .. !!ill
69~965
59~62$
51..436
Brodale and Giauque f~} determined the heat of solution at' infinite dilution li.Hsoln
(Na2S0~ ,c,llI) ;: -1213!4 cal/mol
298
for the process Na S0 4 (c,IIIl .... Na S0 4 (oc H 0), When this 'l"'esult is combined with the heats of formation of the infinitely
2
2
2
d.i1ute ions from CODATA (~.>. we obtain 6Hf2S8 (Na S0 4 , .., H2 0) ;: -332.266!0.13 kcal/mol and lIHfi9a(Na2~~.L.:
2
~330.993O.15 kcal/mol.
Coughlin (~) also measured the heat of solution, t.Hsoln303(Na2S04.c,nt) = -1363z4 calhnol for the
process Na S0 4 (c,III) .... Na SOl+U068 H 0). Using llCp as determined by Coughlin to extrapola:tc th~ heat of solution to 298 )(
2
2
2
gives lIHsoln298(Na2S04.c.Ill) :: -l03720 cal/mol.
Extrapolating to infinite dilution using the data of Lange "nd Streed (~)
and Wallace and Robinson (.l gives AHsolni98(Na2S04,c,III) ;: -12821.20 cal/mol.
GHfi9!l(U"'2~,c)IIl)
(~)
= -330.9840.15 Kcallmol.
leads to Ml.t:'29S(V ... III) = 7161:8 cal/mol.
AHfha~2~!c,III)
Using the! same a1.!xiliary data as above
The ne8:t of solution data of Coughlin
(I'
(~)
"5 corrected by Br'Odale <1nd Gi411qlle
When this is combined with aU1dli",ry data for Na S0 4 (c.V) (~). we obtain
2
We adopt an intermediate value. 6Hf29a(Na2~.c.IIn ;: -330.988O.15 ked/mol
= -330.9801.0.2 kcd/mol.
We combine the three sets of experimental ds.ta
q. 7...
~)
by graphical smoothing and by fitting the data Io.'ith orthogonal
polynomials over selected overlapping temperol5ture intervals.
Cpo is smoothly extrapolate!d to 1000 K.
our combined smooth fit based on Si4 :; 0.100 cal/(mol 1<) dnd Hi,,-H'O
!<
S29~
is der-ived from
1,051 cal/mol derived from a Debye T -law
~xtrapolation.
Na SO Ii Cc.Il1) is the meltable low-temper",tuI'e orthor'hombic l:I.odifica:tion of anhydrous sodium sulfate which is obtained on
2
cooling, in the absence of MOisture, the high-tell'lper'ature hexagonal form Na SO Ii (c.!). N8 S0 4 (c,!II) is metastable with respect
2
2
to ~he two other low-temperature orthorhombic forms Na S0 4 (c .V) dnd NI!2S04 (c, rv).
The SPdce group of Nd SO Li {c ,in) has been
2
2
given as Cmcm (10).
The second-order transforma.tion from Na2S04k,III) to Na 50 4 {c,I) in which bo1:h phases are metastable. has been observed
Z
by Shmidt and Sokolov (l) at 521.5 l<~ bHt(lll .... 1) :::: 1642:!:20 cal/mol; by Coughlin (~) at 514 K. IIHt(III ... I) = 1680 cal/mol; by
Denielou et a1. (2,) at 515!l K. AHt(III ....
I)
lS50H!O cal/lRol; and by Hay (!.!.) at 520:1:5 K, b.Ht(III .... I) :: 1150 cal/mol.
adopt the transition temperature from the analysis of Brod.ale 4nd Giauque (!),
ell).
llH1'29S(V .... III) :: 716:!:1.1 cal/mol
q,
~),
Using the heat of transition value from
699nO cal/lRol
q)
q).
We
This is consistent with our analysis which
yields ~Og(Ill ... I) ;: 1646t.2D cal/mol. The heat of transition from metastable Na SDIj(c,V) to tnctast.sble Na S0 4 {c,!II)
2
2
has been measured. by heat cf solution measurements on the separate crystalline forms by Coughlin (~.>, Brodale and Giauque
ltnd Pickering (!l).
70S.!.20 cal/mol
709.!:lO cal/mol
q. ,U),
and tJir
29
and the difference between HS17-H29a for Na~SOIi(c,III) and
9..
References
5IS
2.
3.
4.
:l1li
5.
6.
J
~
......
z
7.
8.
9.
Del:. 31, 1966. Juce 30, 1978
::D
iI:
on
:l:
rn
iI:
n
,..
;:m
f""
rn
jn
....
=
N
(~)
t;(V ... III)
Na SOIj(c.V) (~). we obtain ~l1(V .... III) :; 1041!20 c::al/mol. The heat of transition from metastable Na S0 4 (c.IV) to
2
2
metastable Na 2 S0l.!(c,III) is disc\.Issed on the table for Na S0 4 (c.rV). Our ana.lysis yields t.Ht
<IV ... Ill) ;: 988120 cal/mol.
2
1.
"""
rn
f""
Transition Data
iJ
'TI
:l:
!:!eat Capacity and Entropy
also measured the low temperature heat capacity of Na S0 4 (c ,III) but their results are intermediAte! between Na S01.4 (c,V) and
2
2
Na S0I.4(c,III) ind.icating that their sample lI\ay have been converted to as much as 'two-thirds of the V modification. Coughlin
2
(~) measured enthalpies of Na S0 (c,III) from 370.2 - 514.9 K by drop calorimetry, but his data appear high by 2\ at 450 K.
2 4
Ent.halpy meaSUN!1IIents of Deniel"1..l et al. (~.> are in very good agreement with the Cpo measurements of Shmidt and Sokolov (2.)
:z
for this tabulation.
Heat capacities of Na Z S0 4 (c,III) have been measured by Brodale and Giauquc (1) over the range 13.15 - 297.71 K <!1nd by
Shmidt dnd Sokolov (2) in an adiabatic:: calorimeter over the temperature range 319.03 - 520.56 1<. Paukov and Lavrent'evd (~)
,..
,..
c..
en
c::
."
."
f""
rn
rn
iI:
G. E. Brodale and W. r. GialJque~ J. Phys. Chern. Z!. 737 US72>.

ICSU-CODATA Task Group on K~y Va. lues for Thermodynamics, CODATA Bulletin No. 28, April, 1978.
J. P. Coughlin. J. Amer. Chern. Soc. 12. aGS (1955).
E. Lange ane! H. Streed,. Z. Phys. Chem. A157. 1 (1931).
W. E. Wa.llace and A. L. Robinson. J. Alner. Chern. Soc. ~. 958 (1941).
Na S04 (c.n. Na S0 (c,IV). Na S0 4 cc.n. 6-30-78.
2
Z 4
2
N. E, Shmidt and V. A. Sokolov. Russ. J. Inorg. Chem. .' 1321 (1961).
I. E. Pawo:ov and M. N. Lavrtnt'ev4. Russ. J. Phys. Chern. ~. nas (1969).
L. Denielou. 't. Fournier, J. P. Petitet. and. C. Tequi. C. R. Acad. Sci., Paris. Ser. C
:z
"""
JAHAF ThermOchemical Tables:
1..
10.
H. Fischmeister. Acta Crysu,llogr.
U.
12.
K. N. May, TAPPI !!.. 511 (1'952) .

S. U. Pickering. J. Chem, Soc. J.~ 686 (UBIt),
13.
K. S. Pitzer and L. V. Coulter. J. Amer. Chem. Soc .. .!, 1310 (1938).
!!!.
1577 (1969).
716 (1951+).
NA204S
....
!......
8
N
!="CI
:::r
'<
!lit
:::r
(III
~
:D
(III
:-<'
CI
SODIUM
<
...
:"
SULFATE ..
(CRYSTAL)
lID
!I'
Ir'-If'_
LooK,
39.009
39 .. 009
O~OOO
"329 .. 659
.. ,02 .. 1\50
221 .. 69'
19 .. 239
50 .. 215
58 .. 982
)9 .. 009
",0 .. ,.941
U .. 3't5
O~O69
-329 .. 650
-331.039
'"'302: .. ,teO
""293 .. 100
220 .. 208
-:nO .. 991
-20 .. 622
123 .. 910
66 .. 3-.z
,,6 .. 510
-330 .. 761
-.330 .. :350
-J<lt2 .. 153
... 31\1 .. 643
-21.... 166
-26ft .. 766
-Z56 .. 6n
-245 .. 931
99 .. 863
- .... _. I .. OElTA TRANSITIDN - -
...
"1 .. 065
"2 .. 570
""" .. 385
...
MIl"
37 .. 2410
1.0
2.0
2
--
38 .970
39 .. 1)5
3 .. 8S8
7 .. 819
72.781
,,9 .. 812
78 .. 577
..6 .. 8 ..0
83 .. 9"2
53 .. 103
56 .. 235
11 .. 857
16 .. 031
20 .. 319
21t .. 936
"9 .. 33-6
88 .. 32:9
,8 . e..",
29 .. 072
"GI"
AHf~9a.lS :0[_329.659) ked/mol

f.R't0(I ... 6) :: [0.120) kcal/lllOl
ABmQ(6 ... t) :: [S.lOO 1 keal/mol
1'1:(1 ... 6)
Tm(6 ... 1)
-(C"-W. .)fF
b.O
7.0
8.0
,.0
Ct
N
GFW-142.03714
GfW = 1If2.037111
(CRYSTAL)
(Na S0Il.)
Sh8.Hi .: [39.009] c81/(mol X)

(986) K
NA204S
2 S0 q)
fr
n .. 260
10
( NA
Cpo
'.0
4.0
0
,!'
DELTA
~~~-&l----T, "
!::I
SODIUM SULFATE.
(')
(1110) K
NA204S
Heat of Forma:tion
ll'1e heat: of formation adopted in this tabulation is obtained from Mifi9S for Na SOl.j. (c ,I) by adding blUo (I ... 6) and the
2
difference between H986-H~98 for Na 2 S0,,(c,n and Na,2 S0 .. (c,6) (?).
Hut Capacity and Entropy
Heat: capacities in the range 900 _ 1010 K were measured by Shmidt and 50)0;:010 ...
uo.ao
82 .. 663
70 .. 108
59 .. 719
I.GO
49 .. HO
89 .. 02:1
59 .. UZ
29 .. 765
-3'&0 .. 292
"2:35 .. 366
51.08
1100
52.680
93.907
62: .. 191
JIt .. 888
.... 338 .. 611
-221t .. 952
44 .. 693
1170
5-tt .. 6'S.ft!
91 .. 218
64 .. 18&
1200
1300
1400
1500
5'.410
58.050
60.450
62.460
98 ~612
103.1S!$
" .. 031
61 .. 790
70.H"
13 .. 088
q}
in an adiabatic calorimeter.
We have
graphically extrapolated these data down to 298.15 K. paralleling the Cpo data of Na S0 4 (c.Il. and extended the data. smoothly
2
to 1500 1<. Our calculated enthalpies are biased by some 300 cal/mol above the experimental Nsults (for the I phase) of
Denielou et al. (.:!) and Coughlin
(~).
See the discussion in the
Na2S0~ (c
,n
'table
(~).
Transition Data
The existence of N<!IZS01.! (c J ~) is ba.sed on the work of Shmidt: and Sokolov (!.) who found an anomolOuS region in the heat
capacity curve of Na S0 (c,I} between 963 - 993 K. Popov and Ginzburg (~) also observed .Ii sharp change in the heat capacity
2 4
abo.. e 831.S K. Simanov and Kiridna (.) have observed an orthorhombic modification of Na 2 SD u at 993 1< by X-ray diffraction.
As noted above, our calculated enthalpies do not agree with measured enthalpies above 980 K. The evidence for the existence
of the II-phase is not conclusive,
107.5<\7
111 .. 188
38 .. 6't5
- - - -......-
~O .. 297
"3&3 .. 304t
't5 .. 914t>
51 .. 903
58.051
-3&0 .. 188
"178 .. 040
-375 .. 087
MlTIING - ... - ........... "213 ~ 117

""199 .. 74t>'
38 .. 93'"
-185~'26
2' .. 021f
-172 .. 305
25 .. 1M
13 .. 580
We have deleted the IS-phase from our colllbined phase table for Na 2 SOq . The heat of
transition ~a6(I ... 6) " 120.1.10 cal/mol is obtained by graphical integration of the uea between the measured Cpc curve
from q) and the adopted Cpc curve for NaZS04(c.I)(~), The tempera'ture of the transition is assumed 'to be 98S K.
Melting D.s.ta
Based on our selected Cpc v.!!.lues for Na S0 4 (c,o) and NA SOIj(t). we derive .6Hm(6 ... 1) ;; 5.10:t:0.10 kC'al/{mol) using the
Z
2
experimental liquid enthalpies from Denielou et al. (~) and Coughlin (~). Tm(6 ... 1) = 1170 K is the calculated temperature at
Which l!.Gr o ;; 0 for Na SO (c,6) ... Na S0 (tL
2 If
2 1l
Refe:N!nces
1.
N. L ShlDidt and V. A. Sokolov, Russ.. J. Inorg. Chem.
Dec.
n.
::J:
lJ;
rn
~,
!!I,..
1321 (1961).
2.
3.
4.
S.
J. P. Coughlin. J. Amer. CheRt. Soc. J.1.., 8GB (1955).

M. M. Popov And P. M. Ginz.burg, J. Gen. Chem, USSR~. 1101 (1956).
6.
't. P. Simanov and D. R. Kirkina, Russ. J. 1norg. Chem.
Na S0 4 (c.I>. Na,ZS0I.l(t), 6-30-78.

2
L. Denielou. V. Fournier, J. P. Petitet, and C. Tequi, C. R. Acad. Sci.. Paria, Ser. C 269, 1577 (1969).
l,
~64
(1957).
1966; .JUWI! 30, 1918
NA204S
SODIUM SULfATE (Na S0 )

2 4
SULFATE
SODIUM
(LIQUID)
<NAZSO~)
NAZ04S
GFW-142.03714
__---__
W-H"..
The heat of fOt'1l'Lation adopted in this tabulation is obtained from 6Hq9S(Na S0 ,c,I) by adding 6.Hm0 and the difference
2 Io
be"tween Hi157-Hi9S for N.5 2 S0l.l(c,I> and Na S0 o.H).
2 4
-(G"-H....)rr
.."
38.1S0
.. 3.326
43a326
Q~OOO
-324 .. 178
-298 .. 257
218 .. 625
300
400
500
38.175
39.318
.0 .. 635-
"3.562
5-'.701
63.631
"3 .. 326
0.011
) .. 94t8
1 ~9It9
-32".168
-325 .. ~98
-325 .. 380
-298 .. 095
-Z89 .. 357
-,280 .. 335
211.159
158 .. 095
Ill .. 533
600
100
41.90'
"3.270
1:1..150
'51 .. 025
12.075
-325 .. 062
54~318
lb .. ]1)3
-3ZII!p .. 51Z
-271 .. 352
-262 .. 439
98.838
81 .. 936
have been extended to 800 K and 3000 K.
800
800
44..160
"1 .. 092
83.58lt
83.584
57.668
S7~668
ZOo. 733
ZQ~ 733
_ _ _ _ ASSUMED
GLASS TRANSITION
'00
1000
47 .. 092
47.09,?
89.131
60.861
63 .. 941
25~",2
94.093
30 .. 152
-335 .. 656
-;U~ .. 4Z5
61"
-23'f .. 5M
59 .. 400
51.263
Meltifl:g Data
1100
1t7 .. 092
98.581
66.889
)4.161
-333 .. 232
-224.639
"~b31
1151
47.092
100.960
68 .. 510
37.5"5
------ .. - - "ELliNG ...... _ -..... -
1200
1300
1400
1500
41 ~O92
41 .. 09~
41 .. 092
47 .. 092
102.618
106."8
109 .. 938
69.103
39~570
113 .. 187
77.388
-318 .. 550
-371 .. 002
-315.473
-37) .. 960
"213 .. 903
"'200 .. 244
"'116 .. 106
"113 .. 215
38.~!i6
'tS.988
53 .. 691
1000
1700
1800
1900
2000
41 .. 092:
47 .. 092
"7 .. 0'92
"7 .. 092
47 .. 092
lU .. 22e.
119.081
121 .. 173
12+.319
126 .. 7)"
19 .. 722
58~407
81.95~
63 .. 116
67 .. 825
-372 .. "6"
-:370 .. 910
-369 .. !.'il1t
.... 1'9 .. 946

.... 146 .. 1'06
-133 .. 551
21 .. Ml
18 .. 860
16 .. 216
13 .. 859
11 .. 1lt6
"00
2200
2400
2500
"'7 .. 0'92
't7 .. 092
"7 .. 092
"7 .. 09,,
47 .. 09Z
129 .. 032
131 .. 223
133 .. 31b
135 .. 320
2600
2700
2800
2900
3000
4J .. 09Z
47 .. 092
47 .. 092
41 .. 092
41 .. 092
13ge090
140 .. 867
I~Z e579
14t4t.Z3Z
H5 .. B2.8
ACf
LogK.
Heat CapaQi'ty and Ent:ropy
n.711
137 .. 2'"
'\"~838
.. 1.733
12.381
7tt.~6
84.092
BbcH3
88.112
"~279
-2" .
:i3 .. 66"
29 .. 11t6
25.2"6
12~534p
-3~.O62
-120 .. "7
17 .. 2"
-366 .. 625
-107 .. lt95
-9+ .. !Hb
-111 .. 721
-68 .. 932
96 .. 92:7
-365 .. 200
-363 .. 791
-362 .. :nS
-361 .. 0H
"359 .. 6ltS
9S.5U
10OsOO\9
10155)7
lOZ .. 9tn
lOoltt .. 383
105 .....'9
110 .. 208
11 .... 917
119 .. 626
12 .... 336
-358.29Q
"3S6 .. 950
-355 .. 625
.. 354 .. :U,\
-353&020
-30 .. 911
-18 .. ]'\7
-!!i .. an
6 ... ",2
"'O~501
19~OM
-1 .. 389
" .. 281
-56 .. (:00
s>4lt3 .. 532
HOD K.
taken to he identice.l to those of the

formation.
~
~
Ii'
jT
,SA
over the range llS7-HWO
1(.
Th~ datd
phaSE".
The entt'opy is calculated in a manner analogous to 'Chat of the heat of
9 .. 1842
6 .. 116
6 .. 550
' .. 118
3 .. 806
Z .. !S9e1
1 ..... 05
O.. oItt55
Vaporization and Decomposit:OD Data

Vaporization data on Na 2 S0I.j.(\'.) is somewl'.at discordant due p'!'imarily to the e;.:'tent to which tl'.e vapor' is dissociated.
N<'1 2 S0 4 (i.) can decompose dccoI'ciing to v"rious meChanisms, the most significant of which Is the re<1ction Na S0 <9..) :::
2 4
2 Na(g) ... S02(g) .. 02(g).
R~cent experimental data (l, ~, ~) are in good dg::-eerncnt" wi1:h dissociation 1,ressun.'!'; and the heat
of reac"tion calculated from the JANAF Thermochemical Tabl~s (!:).
sition pr~ssures "tl1an decomposition to 'the metal.
Deco!Ilpositio:1 to the oxides of sodium produc:es lower decompo-
In the preSence of water vapor, significant decomposition ("c1n occur accord-
ing to Na 2 S0 4 <t) ... H2 0(g) ::: <: NaOH(g) .. S02(gJ +- 112 02(g){~).
Molecular v<'lporL:.d'tion data i:lr~ di<;cuf:;sccl in tt,e l1a 30 (g)
2 4
tabl-! (~).
Td = 25DO K is the calCi..llated temFerature ilt Which the Gibbs energy difference is zero for the reaction
Na SOljU,) = 2 Na{g) t ~02(g) ... 02(g).
2
Refer-ences for
Na2~~
72...
c..
Z
J. P. Coughlin, J. Amer. Chern. Soc.
2.
3.
L. ~nielou. V. Fournier. J. P. ?et:itet, and C. Tequi, C. R. Acad. Sci.. Paris, Ser.

M. N. Hay, TAP?I ~, 511 (1952).
868 (1955).
C~, 1577 (1969).
o.
JANAF Thern:ochemical Tables: Na S0 14 (c,I), Na2S0ll.(c,o), l>Ia S0 (g). 5-30-78.

2
2 4
K. K. Kelley, U.S. Bur. Mines Bull. 393, 1936.
7.
D. Cubicclotti and
S.
P. J. Ficalora, O. H. Uy, D. W. Muenow. and J. J. Margra.ve. J. Amer. Ceram. ~c.
:B:
IT!
s::
o
,,.
;!
,
.....
(C
CD
II.)
J. Kenesha., Hig!', Temp. Sci. ::.. 32 (1972).
g.
en
5.74 (]96S).
c:::
"'1:11
"'1:11
IT!
s::
1.
D. Cupicciot.t:i and F. J. Kenesha, High Temp. Sci. ~. 32 (l"372).
2.
3.
P. J. fica1ora. 0. M. Uy. D. W. HUfenow, and J. L. MargraVe, J. Arne!'. Cera;;u. Soc.

T. Kosugi, Kogyo Kogaku Zasshi 11, 1087 (1970).
4.
R.
5.
6.
F. J. Kohl, C. A. Stearns, and G. C. Fryhurg, NASA 1M X-71641. May 1975

Article also ap~a.red in "Metal-Slag-Gas
Reactions and Proc(;sses," ed.. by Z. A. For-oulis and W. W. Smeltzer, Elec'trochemical Society, 1975, P. 649.
V. V. Ugarov, Yu S. Ezhov, and N. G. Rambidi, J. Molec. Struct:. ~> 357 (1975).
7.
S.
9.
V. P. Spiridonovand B. 1. Lutoshkin, Vestn. Mosk.. Univ. Khim .!.!., 509 (l970); English trans. NASA TT-F-16199 Ma!""ch, 1975.
A. A. Belyawv<l, M. 1. Ovorkin. and L. D. Shcher-ba, Opt. Spektrosk. ~, 170 (915); 2!. 291 (975).
R. H.. A"tkins and K. A. Ginge.rich, Chem. Phys. Leu. ~, 347 097S).
11.
s::
o(')
J/>
K. H. Lau, D. C'..lbi.cciotti, and. D. L. Ri1denbr'l.nd. J. Elec'trochem. Soc. ~, 490 (979).

B. J. Kirkbride, Chern. Soc. Special PubL No. 30, 65 (1977).
r.
IT!
::D
IT!
H. H. Popov and D. H. Ginzburg, J. Gen. Chern. USSR~, 1107 (956).
r.
:B:
OJ
1.
10.
o.c. 31, 1%6; June 30, 1978
,.
,.
-i
References for N42~iz.l
n
::r
z
p
<.U
Below an asumed glass transition 'temperatU!'e of 800 K} the heat capo.cities arc
The heat of melting of Na 2 S0 4 {c,I) .... Na?SO~(i) has been discussed in 'the Na S0 (c.n "table (.).
Kelley (~) had
2 4
previously reported bHI'!l1157 ::: 5.B~ kcal/mol from data on binary systems.
We prefer the results from direct calorimetric
measurements.
9.
10.
"U
We have. ,ldopted hedt capaoities derived fron: the entho!llpy ddt<'l of Coughlin
"'n
81 .. 953
86 .. 662
91 .. 311
9b .. 080
100 .. 190
90 .. 001
91.all
93 .. 589
The c.nthalpies for Na 2 S0I<CO have bee.n measured by cl.rop calorimetry in 'the ternper'ature range 1154.7-1825.2 K by Coughlin
(;!). 1173.3-1501.6 K by Denie10u '3.). 1157-15!lO j( by Hay (~) and 1173.i.t-12SD.2 K 1>y !'opov dnd Ginzburg (~L The more t'e!:en!
(!.' ~, ~) a're ~.n very gOOQ agreement. The R'tU-::ly o~ May (~) appears hiased, being 1\ low at 1200 K and 2\ high .. t
studies
5.
...
NA204S
S'
MIl'"
142.03714
tieii1. of formation
100
200
~...
t.Ef29&.15 ::: [-3210.178] !<:c:al/rnCl

nHmon .... i) ::: 5.700 t 0.10 kcallmol
Cpo
2300
GFW
Td :: 2500 K
~---"bboI""---_
T. K
(l.IQUID)
S29iL1S ::: [43.326] call (mol X)

Tm{I - t) = 1157 t 1 J(
g.
5711
(196B).
IT!
Fryxell. C. A. Trythall:>- and R. J. Perkins, Corrosion ~, !/23 (1~n3).
Z
-i
L. V. GUI"vich, D. V. Dot'ofeeva, and V. S. Yungman. ANt..-77-21 "Conference on High Temperature Sc:iences Related to OpenCycle, Coal-Fired MHD Systems," Argonne Natl. L.!b 1977.
S. Montero, Spectrochim. Acta 32A, Bil3 (1976).
12.
1... Andrews. J. Phys. Che.m. 21.3922 (1969).
13.
G. V. Jagannathllo and P. A. W. Wyatt, J. CheJr.. Res.
14.
D. Bonnell and J. Has~ie, private commuJ1ic$tion.
15.
JAMAF Thermochemical Tables:
(s) 208, (1978).
NA20qS
Na 2 S0 4 (.t) 12-31-&6; Ns.(g) 6-30-62. SC (g) 6-30-61; 02{g) 3-31-77; NaZS0I.j.(c,n 6-30-78.
2
.
!
:...
V
::r
c
[I'
o 1:0
III
Ii
SOD I UH
lID
(V-IV-I-lIQUIDl
::u
SULFATE
( NA 2 S04)
NA20qS
GFW-142,03714
:""
Ie
J<
T, lit
0.000
10.306
-5.Sit9
100
0 .. 000
15 .. 91)1t
INFIHUe
....
59~O36
........ 73
"328 ..
-:U.O .. ~15
200
2
25.255
24f.620
30 .. 627
35.750\
38 .. 390
35 .. 754
-2 .. 75"
0 .. 000
-331 .. 315
"Ul .. 696
)O.111
3 .... 680
35.,"
\5 .. 3+0
-331 .. 69'
-;333 .. 632
=-z:
0
...
CII:I
ClII
."
(V-J:V-t-LlqtJlDl
IIODI1llI SUl.FAft: ~SO.l
n
::r
~----~----~
...
300
Cp'
36 .. 647
S'
-(G'-W_)/f
Ir-B'"-.
"9
-328.95'
-32.1 .. 189
-312 .. 132
-303~~n7
IHFJlUTE
10) .. 260
3Itl .. 733
222 .. <\811
"'303 .. 3~1
35.755
0 .. 057
) .. 332
-----.. v.. n
"333 .. 117
220 .. '981
160 .. 1t91
-293 .. 7"3
"8
lb .. 64t7
38 .. 37;'
5 .. "'02
5 ....63
500
37 .. 980
53 .. 575
39 .. 51"
7 .. 030
5H
38 .... 11
40 .. 806
S"t .. b)a
39,,'HZ
39 .. 912
7 .. 565
10 .. 185
41 .. 905
43 .. 2:70
66 .. 121
900
1000
".760
46 .. 330
47 .. 315
78.556
8) .. 919
88.880
43 .. 232
46 .. 980
50.'566
53.978
51 .. 223
13 .. UI't
17 .. 991
22 .. 392
2.6 .. ~1
31 .. 657
-330 .. 921
-:))0.,1,32
-34t2~ 117
-3.. 1 .. 669
"3"0 .. 1Iii37
-2~5 .. 936
-235.361ft
82 .. 666
10 .. 110
59.121
51 .. 4)8
1100
1t9.410
93 .. 515
60 .. 314
36 .. 522
-339 .. 08'
-22" .. 92'"
'&'&.688
lU?
US?
50.219
107.0')2
90.033
100.960
62 .. 006
39 .170
45 .. 010
1200
]300
1400
1'500
41 .. 092
lt7 .. 092
lt7 .. 092
102.618
106 ..
109 .. 938
113 .. 187
".8
63 ....39
66 .. 601t
1600
1700
1600
1900
2000
1t7.092
47 .. 092
47.092
41.0'92
41 .. 0'92
116.226
75 .. 02:3
77.532
79"'15
2100
2200
2300
2400
2500
41 .. 092
41 .. 092
47 .. 092
47 .. 092
41 .. 092
129 .. 032
2bOO
4t7.01CJ2
41 .. 0'92
47 .. 092
0\7.092
"7.092
000
700
600
noo
.2800
2900
3000
47.092
59 .. 720
72 .. 682
62 .. 006
6'9 .. 576
72.,376
41 .. 08B
51 .. 197
56.506
61 .. 215
M .. 353
65 .. 925
10 .. 63"
75 .. 3"3
80 .. 052
8".161
131 .. 223
133 .. 316
135.320
131 .. 21t2
86 .. 427
88 .. "13
90 .. 321
92.154
93 .. 919
89.411
94.180
98.889
10) .. 598
108.307
139.089
140.167
1"'2.579
144.232
145.828
95 .. 621
91' .. 205
98 .. B53
100.389
101.877
Ill.017
111.7Zb
122.4]5
121 .. 144
131.853
U9.0Bl
121.713
124.319
126.734.
82~186
HA20qS
lAclltp
6G1'
50 .. 169
50 .. 302
51'
eryll1:&1. Y
1158 to 51_ K Cry.tal, IV

Sllf to 1151 K Cry.tal, I
US7 to 2S00 X Liquid
:Refer to the reepective single phase tables for details.
t .BI'
38 .. 371t
:n .. OO9
468 J:
rQFIII 1_2.03n-.
TRAHSI nON
-U3 .. 1lt4
---
12"' .. 023
1\11'''' J TRAMSl TI ON _ ...... -
--------.. -
-318 .. 550
"371 .. 002
-l1"' .. I94
-26o't .. 718
-25~639
99 .. 87<\
38 .. 956
33 .. 66'"
29 .. 146
2'5.2"'6
-312 .. <\6It
-159 .. '46
-310~980
-!tt6 .. 706
-133 .. 557
"'12:0 .. "81
-107 .. 495
21.847
18 .. 860
16 .. 216
13 .. 859
11 .. 1""6
-94 .. 576-81 .. 721

-68 .. 932
-56 .. 200
9 .. 842
6 .. 118
6 .. 550
'"'43 .. 532
3.806
"'30 .. 911
.... 18 .. 34t7
--5.831
6.642
19.061,
2: .. 598
I .. US
0 .. 455
- .. 501
.. n5 .."1'3
-373 .. 960
-369 .. 514
-368e062
-366 .. 625
'"'36!) .. 200
"363 .. 791
-l62~395
-361 .. 0H
-359 .. 6"5
"'358~290
"356 .. 950
-355 .. 625
-354 .. 314
-353 .. 02Q
o
:::I:
>en
"El T ING - -.. _ .....-
-213 .. 903
-200 .. 2,"
-186 .. 106
-113.275
>r
' .. llD
"'1 .. 319
June 30, 1':178
NA20qS
SODIUM SULFATE
M!t'l(i :: 600.25
SODIUM
SULFATE
(lHAL
GAS)
NA20qS
(HA2S0ql
1:
SFW" 1112.03714
(IDEAL GAS)
Oaa2S0~)
llHfO = -21.j.3.81 :!: 6.0 kcalhnol
5 kcd/lllol
(82.874 ;; II] cal/(l'IIOl 10

Ground State. Quantwn Weight ;:: fl]
Si9B.1S
GFW~lq2.03714
Mif 298 .J.S " -2In.04 i
6.0 kcal/mol
HA20qS
Vibrati~lal Frequencies! sY!ietr y and DegeneraC~is
-------~~-----T, It
10.
200
..
..
. .8
SGO
,
0
9.0
1000
LIDO
1200
\3"0
1400
15!JO
1600
1100
1800
1900
20')0
2100
2200
2300
2400
2500
1!II
0 .. (100
o~oo,
62.062
7).777
82.81"
25.320
83.030
'90.818
<1'7.507
28.169
31.119
32.126
33.845
3Ah6"
35.229
35.668
36.00~
36.267
3b.lt16
36.644
36.782
36.896
36.991
37.071
37~.l.40
37.1.98
31.2049
37.293
37.332
37.366
31.396
37:423
HOC!
.3ZDO
3300
3<00
35')0
37.521
:31.536
31.5At9
3600
11 ~582
H.5'H
31.447
H."tb9
17.488
31.505
37.561
31.572
3800
3900
31.SQ9
4000
:H~615
<\1')0
'H~b07
4200
31.621
37 .628
'>300
4400
)1_634
31 ~639
"500
:31.64-4
9
~
:xl
!!.
1t600
4700
4800
37 .654
37.6oS-8
490(1
.H.662
HOD
l'
<
.......
zp
SO
14-.0'S)
20.332
25.244
2600
2700
2800
2913':"
3000
HOD
!"o-
Cpo
-(Go-H"...)IT
--------~~--------
Ir-W..
HtflKITe
11)1.852
-5.058
85.0'8
-2~252
6""
AGr
~21t3.812
INFINITE
-241.415
-237 .. 1t06
1$21.605
259&.21
-232.910
110.125
169 .. 608
12"..439
<17.175
1S2~874
0.000
-24:1.812
-2".925
-246 .. 151
-247.040
a2~874
O~OIt7
-247.053
-232.821
2.762
-249~5106
-:3.979
fl5s979
5~764
-2'0.427
-227.848
-222.320
8.""61
-251.038
-216 31
~210.8bq
22~ 760
-251.4t14
-2:64.791
-Z64~ 14:5
-2&4.618
11.909
65.835
1 L3.D"'?
1l1.1'56
120.1191
88.396
'90.904
93.3'l10
95.806
98.131
-206.24)
-t91!109Z6
-1'91.615
48.305
41.817
LH.10l
121.452
130.363
1H.073
135.606
100.351
102.486
104t.520
106.4M
108.]23
26~ 345
-264.toIO
29~9S9
-311,.1')23
-ltO.5H
-184.316
-116.1"4
-1b4.819
-l53.6Q3
-142.5J.'9
36.620
32.072
27.718
23.992
:(1&768
!37~9.e3
110.103
111.810
113.447
t l5.021
1.l.6.536
-131.4lS
-12:1.323
-109.259
-98.218
-IH.203
110951
15.468
1:3.266
11.298
103.332
108.4165
11$0.2.23
142.340
1".3 .. 6
146.252
83.913
LZ~Z93
15.720
19.215
33.5'96
37~253
40.921,
<\>4.606
-309.125
48~3'3
-3(18.655
-308.195
-307* 742
-301.291
52.006
55.716
59.433
63_156
124.571
).25.163
81~82q
126.920
128./)42
89~318
-10"~ fl22
-30lt."48
-30"' .. 086
-303.136
-303 .. 402
-21.525
-10.637
0.2:31
11.103
21.951
96~815
100.567
IM.98Z
166.103
1,67$1.92
13:>.194
131.221
132.232
133.212
1340.168
168.251
16'9.281
170.283
111.26)
11202.1.2
135.100
136.010
136.898
111.161
138.616
123.101
126.S62
lJO.622
134.383
In.l~l
139.441
140.2M1
Hi.056
1U.8J6
142.600
IH.907
L45.670
14',11.434
153~ 198
1It3.349
104.320
108.074
1l1.S29
11'5.586
lllJl~3tt4
1l8~145
156.963
160.728
164.4'94
168.260
-303sQ18
-302 .. 168
32.789
-302 .. 196
43.621
54>."'''1
65.250
-)01.9]3
76.DS9
-302."14
1'~4~566
-9.244
-300.549
205.329
216.092
226.864-
-lihue
237~633
-to&381
248 10
- tOob4S
-100893
-11.lJ2
-U 0 363
11'l~560
-301.241
-301.5'54-
-lOl.9H
-302.384
-302 .. 91')
259.U8
269.974
280. no
291.51.....
:n.6M
184.881
ua~
(26
194~631
31.681
31.689
H.6'l1
:H s693
186.IIU
181.482
-303.517
-304 .. 20S
-304.993
-305.814
-306.1:'155
30l.3Bofr
313.213
324.049
334 .. 901
345.1715
5500
5800
5900
6000
~:!:~~!
190.863
lsa .. 7'tl
1501.347
1'98 .. 400
202.169
151 .. 94)
205 .. 9HI
1.52.530
20':11.707
~5.273
-300.496
181.095
5600
S100
of Inertia:
c:...
["J
IAlaIe::- [7.9153 x lO-1l3] g3 cm
)0
:z
"'11
~2~7,04.!5.a
-1.503
presence of 5 , 02 mixtures as in the study of Cubicciotti and I<eneshll. (2) or ;n the presence of air (02) as :in the study of
2
Fryxell e't 8.1. (~). We have "corrected" some of the original data by subtractSng 't'he calCUlated dissociation j::-essul"'eS (ll)
from the total pressure to give !l<olecu1ar vaporization pressures. 'These "corrected cia'!a. sets" aN f"xplicitly noted. Mass
i:
'!.
spectrometric experiments
1. ~. and ~) can lead to direct molecular vaporization data provided the Na 2SOLI + ion is dit'<:!ctly
measured.
Results from the K."1udsen effusion experiments (... ~) are in reasonable agreement with the most: reliable
transpiration experiments (1,. !:.). The calculated 3rd la .... llHr e (29B K} may have an uncertainty of ~ kcal/mol since the JANAf fre!':
...
~}.
(1)
Cubicciotti
(~) FI'yxell d
(q) Fl'yxell
{~)
Kohl
(~)
Kohl
~9.548
-1l~SI$6
-11 0 801
-lZoOO'9
-12.210
-12 0 4G6
-t2.595
Transpiration (502+02)
Transpiration(air}
Transpirationtair)
Transpiration (5 2
Transpiration(N 2 )
Knudsen
Knudsen
Knudsen
Knudsen
{~)Bonnell
(!.~-'Bonnell
aReactions:
Transpiration (NZ)
+ 2 )
mess spec
A) Na S0 4 {t.) = Na S0 4 (g)
2
2
29S
i(kcalhnOli
Mi298 {Na 2 SQ4 ,sf
cal/(rnol Kl
2nd~
!lTd law
24~2,
90. 36:!:1j,2
76. 3l!2.0
-21.17
12
lj, 6S~1.
84.26:1:1.B
77. 06t!. 1
-21<7.1111.j,
10
0.2H1.1
7B.Sl~l.S
78.20-':0.6
_24S.97:t4
lJ39~l477
16
3.70tl.l
83 .1BU. 5
79,051;0.6
-246.12:t3
1289-1412
5,60U,.!i
1301-1"'26
81.3911.8
98.7813.5
7S.05.t2.0
1l80~1370
A,S
1196-1349
1069-1281
lIi40-151i0
Range T/K
lltOO-1624
1305-1663
A
A
1233-1477
mass &pec
mass spec
mass spec
d1ir
os"
No. of
Reaction"-
Method
SourC<e
(~) Cubicciot'ti d
~7.a84
-9.839
-4
l:
(ll}Jagannathan d
-300 .... 81
183.321
115.1'93
= (66.205 0 ]
)0
(13)Jagannathan
-3 .. .248
-8.595
-3.921
146.888
U1.558
148.211
148.8b'"
U9.500
162~807
[2.21]
kcal/mol, is based on JA."IAF analyses of the

vaporization data given below. Early studies of the vaPQrhation of sodiul'!\ sulfate fa.iled 'to take dissociaticm into accoun't.
Thus !l\.!Iny of the effusion and transpiration result's in the literature are in error. The dissociation is Nt"l.rded in the
-3.605
140.751
1S1.515
162.282
173.041
183.811
183.5li
184.202
lI!ll~358
HOIl\~nts
Na~O =
O-Na-O
Heat of FOI"lna:tion
The adopted value of the heat of format' ion , lIRfZ95(Nd.2S04,g) "
-4.194
~"'6 74'9
-300 .. 761
-300.646
-]00. ')60
-300.504
37.669
31.672
37.616
37.679
37.61H
182.089
-2.112
-2.979
129.978
11';t.2~1
5100
S200
5300
172~026
-.831
-1 .. ,99
-'5.761
-6.236
:-6.680
-1.102
-100.647
-300.192
-)00.990
[81](2)
Point Group [D 2d ]
c
Bond DistAnces: S-O '" [1.118] A
0
Bond Angles: O-S-O '" [109.47 )
1.809
0.8b\
~Oo018
86.653
97.638
108.lt26
J7 .666
L~4.e05
1.'9~7
-301.688
-301 .. 462
-301.253
-3'H.'J61
-300.901
5000
1"~D84
145.5t2
1%.206
610 (2)
[333]('2)
{~.~.
'0158
1;M.131f
61>0 (1)
391J(1)
7 .. 931
20835
93.066
B2 1131 (l)
6.481
-54.Z85
85.572
S10](l}
-65.231
-<\>3.346
-3Z.431
70~614
E 1101 (2)
(160)(1)
Product of the
B1 [460](1)
-76.212
-305.Z08
66.883
961 0)
energy functions are partially ba.sed on the estimated molecular c.or.stants of Na 2S0 4 (g). Vapor pressures from (!.. ~, And .) arc
in general agreement. Our adopted heat of formation is based on it weighted average of the second or third law results from
14 .. ]4.9
156.044
157.457
158.8L9
160.134
161.405
114.048
1'14.933
17s.n8
176.644
'lI .. 529
18.(188
111.9'94
119.401
120.759
l22.072
.l.2J.J4Z
Ib3~827
56.3"2
-306 .. 859
-301.0.432
-306 .. 014
-105 .. 607
148.009
149.802
151.4ibl
153.05.1.
154.517
162.1.035
-110.010
-309.595
171.412
118.282
179.0T"
179.851
UO.btZ
37~b49
Al
Los Kp
Points
!:'!.
17. 3:!:2.5
73.811:0.6
-1. S9.t0. 7
76.36'!O.9
.86~6
-250.36:t6
-21<9.12t6
-24S.41t4
75.76114 .0
19
kcal/mal
75.76-':0.4
_21i5.4122
7It.9312.5
-21i9. 242~
77.lIHIO.O
-Z46.76:t~
:II
o(')
l:
i:
o
)0
m
r
m
In
....
CD
CO
M
en
c:
."
."
CJI'd hw AHI"298 is used 'to derive liHf29S(N,s,2S0Ij..g) i f possible.
B} Na SO),/C) .= Na S0 4 (g)
2
2
b lSS :; ~Sr298(2nd ) - 6Sr 29S Ord law)
m
g:
ddata cOI'):'ected for dissociation
rn

The adop1:ed structure (D
symmetry) is based on the similar symmetry assigned 'to CS ZS0 4 (gl and to 1< 284 (g) in t~e high
2d
temper",ture electron diffraction studies of Ugarov et' al. (..> and Spiridonov and Lutost:kin (]). This symmetry i~ supported by
the IR and RamAn study of Atkins and Gingerich (~) on Na 2S0 4 and K S0 4 . The molecule can be pictured .!!s having a central sulfU'"
2
atom surrounded Rt' the corners of : tetrahedron by foul' oxygen atoms .... ith bridging sodium atoms ~tween two Pl:!.~I"S of oxygens,
The internucleaI' distance of 1.1<8 A for s-o is taken froll data on other ,ulphates (6, 7, a) while Na-O :: 2. 2l A is an estimate
39
2
from C.z.), The principal moments of inertia are IA := 15.51S x 10- 39 and IS := IC ::; 71.418:; 10g em
'"
Atkins and Gingerich (~) have observed the infrared and Rs,man spe.ctra of Na 2 S01< and t:: 2 S0 4 isolated in oxygen and nitrogen
matrices at: 12 1(. Five of 'the eleven funda.mental frequencies \lere observed :'.n this work. The two other sUlphate-lon group
fundamentals dr'/! estimates taken from Gurvich et
C!}. The four fundalllentals inVOlving the If!etal atoms are. based on the
:z
-f
ai.
(1.1>
~ Cs S01< (1>. Li0

2 and Na0 2
2
the cs1:i.mates of the gas phase frequencies may contribute e.n uncertainty of 4 call (mol K) 'to S~98'
Raman single-crysta.l study of Hon'tero
and comparisons inVOlving 1<2S0L;
June 30. 1978
cg>.
Uncertainties in
HAZOqS
References
See H4 S01!. (,0.
2
....
CD
C>
IN
CII
tlISOIHUK KONOSVLFXD (Ha 2 S)
DISODIUM
(CRYSTAL>
MOHOSUlFIDE
GFW-78.03954
!to
j
It
......
iii:
ill
...i"
I...,
T. K
'D.
~-----~~------Cp
-(G"-II"...)IT
S"
H"-W..
.0.
298
19 .. 190
21.000
2}.,!Z2
50.
19.800
20 .. [50
20 .. 500
&0.
20 .. 850
.00
21 .. 200
21 .. 5S0
'0.
'0.
'00
1000
21 .. 830
22 .. 190
lliJO
16 .. ~O
ilQO
38.120
44 .. S'50
izoa
28..867
31 ... 02
31 .. 1H
.O.Ul
43 .. 266
<115 .. 821
48 .. 140
50 .. 388
'53 .. 124
56 .. 14]
4111"
-81' .... 97
-89 .. 211
-6 .... 13.1.
-83 .. 69'5
61 .. 725
U .. 7111
-82 .. 250
)5 .. 9'51
Z3.000
21 .. 18l
0 .. 0)7
.... .067
-89 . 6''''
e."US
28 .. 60\3
30 .. 296
10 .. )75
31 .. 882
33 .. 393
12 .. 546
14 .. 741
-89 ...... 05
-90 .. 014
-103.092
-102.139
-lOZ .. JS9
3+.835
17 .. 106
-101 .. 833
36 .. 240
37.614
20 .. 261
24 .. 189
-Hl .. 9lS
-70 .. 015
-66 .. 256
-59 .. 6"1
-138*OI&O
-1]6 .. ]01
-40 .. 819
-34 .. 859
-1l~~S45
-28.943
-Zl .. .I2l
-I le39S
8 .. ,2318
-Ul .. OOIit
-80 .. 14.1
29 .... 09
-19.181
-18 .. 898
Z.... 721
2l ... S5"
Ul! .... Z9
15 .. 939
-15 .. 895
-72 .. 931
U .. 911
12~O61
lO .. OlJ
i~ggM~--~{-:-~~~----lr:~;~----{-~-:-}'l------u:~t~----:-n~:l1l-----~{-:~-~-}------!:!U
1600
POD
UOO
lqOG
.2300
12.000
61.822
32.000
32 .. 000
65 .. 762
67 .. 591
32.000
69 .. 322
12 ~ 000
70.. 963
41.967
.. 3.310
44. bOB
45 .. 864
47.076
3 .... 969
38 .. 169
41 .. 369
.4 .. 569
41 .. 769
-131 .. 16"1
-131 .. 0]6
\I:
:It
-87.S
3 );;cal/11101
MltO
Tm :: 1445
AHm0 z [4.6 .t 1] 'keal/lltol
10 K
II
We adopt the average value. AHf 298
0 ked/mol
-87.5:13 kcal/mol, derived from the exp~rimenta1 result a 8U1111Mlrized below.
s.se ..
...... 81
3.SI"2 .. 660
1 .. 901
Sabati<ll:r '1.>
Rengade and Costeanu (1)
oHi298 kcal/m.ol
Reaction
_88.2
lr.Hsoln Ha S(c) and Ha.(c), a.Hn NaOH(aq) + "2S(aq)

2
Na(in KH ) + S(c) = Na S(c)

3
2
H S0 4 (UOO H 0) + Na S(c) := Na2S0~ (soln.) + H S(g)
2
2
2
2
The aut:hors' value of _84.350%0.9 kcal/lIlol is corrected for newer values for' Aflf
_89.1
-87.0
Kraus and Ridderhof (1.)
_85.1 a
Letoffe et: d . (.t!.)

iI.
of Na 2 SO Bi (c.V)
298
and H2 S(g) (.!. l:lJ.
The adopted value is reasonably consistent with _BS.Si:l keel/mol calculated from the l$econd lew anayeia of Uusitalo's
equilibriwn data (:1) described in the following section.
Heat capacity and Entropy
The heat capa.city is based on the drop c~lorimetry of Hay (!) (400-1500 K).
The pre-melt S-shaped enthalpy curve is

I'4!interpreted as incorporating a lambd.s transition in view of the enthalpy measurements on K S by Dworkin and Bredig (1) and
2
the occurrence of lambda transitions in other materials having the fluorite or anti-fluorite type of structure (!). The
adopted heat capacity shows the m.aximUlll of the lambda transition at 50 .S5 gibbs/mol and 1276 1<. The heat capacity then falls
to a constant value of 32 gibbs/mol at 11120 K. This interpretation along with the adopted melting point. heat of melting, and
liQuid heat capacity {22 gibbs/mol. !) leads 'to an enthalpy of the liquid consis'tent wi-th Hay's measurement.
May (!, 649.656 K) and Uusitalo (1. 1162-163 K) have l!Ieasured equilibrium preesures for the rellction Na 2 SO Il (c) ... :2 C
(solid) = Na S(c) ... :2 CO 2 (g) and have derived 5 29S (Na S.c) = 18.6 and 18.5 gibbs/mol. These derivations are open to question
2
2
becauae of the uncertainty of the crystalline form of Ha S0 4 used in the reaction (forward direction) or reSUlting from the
2
reaction (reverse direction). Five crystalline forms of Na S0 have been identified (~, g). 5i9s for fOrlll V. stable at
2 4
room temperature, has erroneously been used to derive S.29StN42S,c) rather than 5
for form I which is the forn stable at the
298
equilibrium measurement temperature. Furthermore, Uusitalo (1) used charcoal which probably deviates from graphite, the
standard reference state. OUX" second law trel!tment of Uusitalo's data (!.Q'> with auxiliary data for Na2S04(c,I) and CCgraphite}
(~.>, which is still Questionable,leads to S29S(N,s2S,c) '" 23.2 gibbs/mol.
below is almost surely fortuitous.
The agreement of this derivation with the estimate
Kubaschewski et 41. (ll) have estimated the entropy dB 23.5!2.5 gibbs/mol. Voronin's ( ! ! ) estimate is 21.6 gibbs/moL
The summation of Kelley's additive entropy constants C1:..) gives 23.0 gibbs/mol. We adopt Si98(Na S.C> = 23.0.t~ gibbs/mol.
2
liel tins Data
Tegman (!!) has indicated that many of the early measUX"ementlJ of the melting point of Na 2 S were made on impllt'e brown
materiaL Several measurements on white or light pink material a'l:"e in reasonable agreement: in cC. ",1200 <!Z), 1180.t10 Cll).
1160 (~). 1160t5 C,.
1l7SnO '-!!). and 1168110 (~). We &dopt .." melting point of 1'445110 r,. (ll72.tlO C C). This is
consistant with HIlY's (6) enthalpy measurelnents.
In an examination ~f Ha.y's (6) enthalpy datoS. Wa.gman (24) has used an entropy of fusion of 3.21 gibbs/mol--the entropy
of fusion of 1<25 is :3 .16 gibbs/mol Cl)--which leads to an e;;halpy of fusion of It. 6 kcal/Jnol 4t the adopted mel ting point of
11/.1.15 K. From the Nd S-S pbase diagram work at Rosen and Teg.tl!dJ1 {.tV, Wagman {!!!.I calcula:tes an average enthd:lpy of fusion .of
2
5.7 kcal/mol and :r>ecommends lIHmc '" 5:1:1 kcal/mol. We adopt 6Hm.(I : 11.6 kcal/mol to remain consistent wi"th our incorporation
of a lrunbda transition in the evaluation of May's (~J enthalpy me~surements.
rr).
R~ference8
~atier.
2.
3.
Ij..
S.
6.
7.
Annls. Chiln. Phys., Ser. 5, 22, 5 (1881).

E. Rengade and N. Coste40u, Compt. rend. ITa, 946 (1914).
C. A. Kraus and J. A. Ridderhof. J. Amer.-eE:'em. Soc. 56,79 (l934).
J. M. Letofte;, J. Thourey. G. Perachon. and J. Bousquet', Bull. Soc. Chim. Fr. 1976, 1024 (976).
U.S. Nat. Sur. Stand. Tech. Note 270-3. 1968, U.S. Nat. Bur. Stand. Rep-e. PB-Z~O, (avail. NTIS), 73 pp. (976).
H. N. Hay, Tappi 35. 511 (1952).
A. S. Dworkin andlf. A. Bredig, J. Phys. Chem. 72,1277 (968).
~: ~: ~~r~~d;~. ~~;~~~. ~~t O. ~~~:C~:!~k~:C~Th!~~~i~~~' P~;e;~i!!};f

10.
g:
13.
Berlin, 1971.
E. Uusitalo. Soumen Kel'llstilehti 31B, 2'28 (19SB).
Inorganic Substances," Supplement, Springer-Verlag,
ti9;i;:6; Cere! st).
g~~: ~~~~h~~C~~ i~b~i!~qu=~~I4~~y~~,c~~~O~i~'~i7

o. Xubasch4!.W8ki, E. L. Evans, C. B. Alcock, ifMetiIlurgical
i~: ~~O~~d V~~~~R. R~~~i1J ~~h~~. P~~~~t ~Ch;~:7 1~:9J~) 1.
3-31-78; "2S(g). 6-30-77.
The:n:nochem:'stry," Il-th ed . Perg4lllon Press, Oxford, 1967.
Margrave. Ed., "The Characterization of High Temperature Vapors."
Wiley. New York, 1967.

Dec. 31, 1960. Karch :H. 1978
!C
NA2 S
i
Tt .:: (1276 :t. 20 K] <lambda tranaition)

::I:
78.039SIf.
UPlcnotm
Mif19B,15
If. gibbs/IDOl
Source
62 .. U2
25 .. 267
26 .. 946
LooK.
-a .... J4.9
OsOOO
S~9!i.15 '" 23 t
Heat of Formation
4Gf"
-87.500
,23 .. 000
2 .. 1134
.4Hr~
NA2S
(NA2S)
GFW
(CRYSTAL)
i~:
18.
~: ~~ch~~~~tg~m~!: ~~~I!ll~~:~~'
~~: ~:~: ~~~;;:r~: ~dN~S~~~~~4~A~~~gVo~ts~~~~ki~~~i~JV~ijK~;~!~!~va.

21
22.
2l.
24.
NA 2 S
personal communication. March";. 1978.

G. Courtois, COl'l'lpt. rend. 207, 1220 (1938).
Run. J. lnorg. Chem. 16, 1672 (1971).

E. K. Ovechkin, L. N. ShevtGova, A. E. Voitsekhovskii. L. L oboznaya, and L. V. i<uznetsova, Russ.
Inorg. Chern . .!!,
571 (1973).
R. Tegman and B. Warngvist. Acta Chem. Scand. 26, 1j.13 (1972).
E. Rosen and R. Tegman. Chem. SCI'. 2,221 U97U.
D. D. Wagman, U.S. Nat. Bur. Stand.-; personal cODOll.uoication, March 9, 1918.
r.
(')
::r:
~
m
,..~
r
DISODIUM MOHOstILfIDE (N"2S)
DISODIUM
HONOSULFIDE
(LIQUID)
GFW-78.03954
...
,.....
.0.
T. K
TO.
~----~-----Cp"
II"
-(G"-II"_JIr
)0 ..
19*8QO
JO .. 6<n
)0 .. 511
lO.nO
10 .. !hlO
36.. 378
31 .. 292
40 .. 91.2'
lZ .. 711
44 .. 6-81
47 .. 922
'50 .. 176
, . ..... 57
36~ 15431 .. 80r
39 .. 392
lo.no
UOO
22 .. 000
22 .. 000
2l.00D
1200
13100
'1,1
JO .. SH
1' .. 790
II *200
ZI .. ,SO
21 .. UO
22 .. 000
1000
(NA2S)
'J .. 3Jl
NA2S
8'"-r.
-11.420
-76 .. 907
-1 ... 622
-19 .. 59,
-15 .. 91'
6 .. U5
Boo ,nil
10 .. )1'5
!Z .. 5"
Itt .. lit],
-79... U
-" .. '31
-15 .. 170
57 .. 1"
42 .. "1
4) .. 106
1.'
.. 941
1.9,.14)
61 .. 4n
"' .. 001
21&34)
+... 5,1.3
21.'.3
:II
:II
7a.039S~
[-77.1423] ked/mol
[4.6 :t 1] ked/mol
NA. 2 S.
(Hh4S-"hs'
for crystal and
iAlK
Heat Capacity and En'trop't
4*(J67
-9) .. Ol5
-'Z .. 662
.oHm .;
.6 Hf hs(Na. 2 S .t) is ohtained froDl .6Hf l9S (Na 2 S.c) by adding MilD,c' and the diffel"ence bet:ween
0 .. 031
2 .. 034
40 .. 904
Grw
dHf 29S lS
liquid.
JIGI'"
-11' .. 42)
-n .. ZlO
S298.15 :: [30.511] gibbs/mol

Tm :: 14115 t 10 K
Heat of Formation
OeOOO
" .. ""
,. . s.
-.ur
(LIQUlb)
-76 .. 911
-14 .. 3Il102
-7" .. 8.)0
'lI . n'
"' .. 026
. , .. 16"!U ..
U'
21 .. 310
23 .. 211'
-'u .. za,
-12 .. 5l7
-lO .. 165
20 .. "2
n .. 6l"
I'-)l'
-91 .. 92:1
-U8 .. 0,\5
-1.31 .. 2&.\
-48.195
-65 .. 1.3111
13 .. $"'9
-5' .. 092
U .. S6}
9 .. 914
-H.2',2
5 ..... 0
-15.45'1'
-29 .. 66'9
-U .. 919
-1I.2U
"" .. 55.
-U .. '46
-6 .. 909
-1 .. 312
1 .. .)0t.
0 ......
O.. llS
~.259
-0 .. 31'
The heat capacity of 2:2 gibbs/mol is from the estimate of B.4rin et .til. Q) and is .!lIsstmed to be constant ",ben'e the aSBlJ.I.IEd
2141.88 tr'a.nsition at 970 t. Below the glass transition, the heat capacity is that of the crystal.
The entropy is obtained in oIiI. manner similar to that for the heat of fOl"lllAtion.
~
1.
I. Sarin, D. Knacke:~ and O. I(ubaachftwski. "ThermochUlical Pl"Operties of InorgUlic Substances." Supplement, Springer-Verla&
gerlin~ 1971.
.22 .. 000,
1100
1100
1900
22.000
U~DOO
65 .. 91111
" .. Ul
'1 .. 518
l2 .. 000
22.000
6t.7611
liDO
nOD
2:400
Z400
2500
22.000
n.969
lZ.. 9'9)
ZZ .. OOO
Z2oODoe
22 .. 000
13.971
z.oo
22 .. 000
22 .. 000
22 .. 000
ZZ .. DOO
22.000
lOOO
.....
2100
2100
)000
zz.ooo
70 .....
.9 .. 5.0
lO~U.J
50.410
U .. 3U
1'\0.'0
51~S'7
!i2~U"
~u
.. us
fS ... 05
541 .. 292
55 .. 126
" .. 'UI
56 .. 1 .
' .... 66.
'57 .. 459
U .. n8
sa .. "O
n .. 907
u .. na
19 .. 0JO
19.11.6,
' ... UII;
59 .. '71
60 .. U5
J' .. 141
]1 ...41
41 .. to
413 .. )1,'
-135.00"
-U40.Z'O
-l)] .. It94
-Bl .. ne
-13l. ..
'as
-131 .. 211
""
-130 ..
'-7.
-l,u .. n.
-ua .. 'f9
"U8 .. 2JO
9.''9Z
-ll1 .. ~U
-1l6 ..
-126.007
-lZS .. ZJ2
-124>.5'\4
U .. i01
-1 .. 2:14
a:O.l'1S
26 .. 222
1I. ..6!H
U .. CSO
-1~6U:
'4.'
1'"
J~602
'9 .. 9U
52 .. l"'!
5+ ..
5 ... 14)
51 ..
n'
1lI
I:
::r:
l .. TSl
1 .. 990
"' .. 543
4-lef4.]
)0
ITI
}~~~----~~:~g~----~~m----t~:~~-------n~m---::HH~}-----;!~;m-------!~m
)60'0
~
:z
ITI
I:
-0 .. ""
r-
i!au
"Z .. 0Ii-7
-2 .. )8'5
-2&6'"
jj
.....
~
'V
!0-
j
i~
-a
J;;
I:
ITI
Z
":"4
J
~
.......
z
lac. 11~ 1910; I!Ia.n:II
n.
!!Ill
!'I
h2 S
8.....
J
~
........~
~
!14
....
::
N
NEON, MONATOMIC (Ne)
NEON,
~ONATOMIC
(REFERENCE
NE
(Ne)
STATE
IDEAL
-------~~-------
T."K
Cp'
SO
-(C-......J(f
()~OOO
0.000
li'ojFINUe
100
200
4.963
3'9~)M
"8
4.9&8
29 .. 520
3l .... 63
]4 e 9U
'00
.00
500
4.9&6
4.968
4.968
3<1t e 978
3"'.9"'J
36 .... 07
11.51'50
35 .. 1"'2
bOO
it.96d
4 .. 966
4.9611
'\.%ti
700
000
.00
lOOo
4~9&3
4 .. '1611
l100
2200
2300
0 ... 000
3 .. 984
It .. 480
041 .. '917
S .. 474
S .. 91l
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
39.252
39 .... 9d
39 .. 734
39 .. 959
ItOetts
1b .. ,,68
1b .. 9"
O.. QOO
o~OoO
0 .. 000
0 .. 000
1.,461
7 .. 958
8 .. 455-
O .. O~O
0 .. 000
,J~OOO
0 .. 000
0.000
0 .. 000
40.182
~0 .. 581
8.952
o~ooo
9 .. !li48
9 .. 945
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
OeOOO
0 .. 000
0 .. 000
42 .. 031
42 .. 973
38 .. 99]
4 .. 9&t!
4 .. 9&6
H .. 29'"
43 .. 595
" ~"'6a
43.a79
4."f&8
4<i.US
4 .. 'i68
'&4$403
4.(;68
4.";(.8
1600
45. 'l{)6
45 .. 89)
Z700
4.9&8
4.966
.1.300
4.9611
'&6.014
Z900
4.~6d
31)00
't.96tJ
Itb.248
4b."'11
.HOO
:UOO
4.9611
4 .. 968
3300
4.968
4.968
4 .. 968
46 .. 580
46 .. 138
46.890
401.039
41 .. 183
4.9&11
4.966
4 .. 968
4.968
4.9&8
401 .. ''~9
41.591
%1.1Z0
't1 .. 8~
4100
4200
4300
4400
.. sao
4.9&8
4 .. 968
4.966
4 .. %8
4 .. 968
48 .. 088
408.205
48 .. 320
4i.1 .. 411
4600
41'00
4800
"'900
SODA
4 .. 'il6d
4 .. 968
4.968
4 .. 968
"' .. '968
48 .. 6H
4liJe752
48.854
1;1J .. 955
5100
5200
!BOO
4.966
4.968
4.968
5'''''
5500
4.968
... 968
5600
5100
5$00
5900
6000
4 .. 968
... 9611
1t .. 'Iil68
~?321
1t'.96'i1
41J .. 51tO
36 .. 12J.
"'0 .. 77)
<110 .. '951
41 .. 13-&
H.,]08
... l ..... H
"'1 .. 63'>
41 .. 791
"'1 .. 9'U
10 .. "2
10 .. 939
11 .. 436
H .. 932
12 .. 04129
lZ.926
13."2)
0 .. 000
0 .. 000
0 .. 000
o.. ()OO
0 .. 000
0 .. 000
0 .. 000
0_000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
G.GDO
G.. ODO
0 .. 000
0 .. 000
o~ooo
o~ooo
0*000
"2 .. 166
"'2.S91
"3.0l)
U .. 112
248
"'3 .
16 .. 404
16 .. 900
11 .. )97
17 .. 89<11
1& .. 391
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
43.362
43 .. '\73
43 .. 582
43 .. 688
43 .. 792
1&.8&8
19 .. 384
19 .. S81
20 .. 318
lO .. 815
0 .. 000
OsOOO
0 .. 01l0
0 .. 000
0 .. 000
0 .. 000
43 .. 894
43 .. 991t
44 .. 092
44 .. 1.89
21. .. 312
21 .. 868
22 .. 365
22 .. 862
23 .. ]59
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
OsOOO
0 .. 000
0 .. 000
0 ... 000
0 .. 000
0 .. 000
0 .. 000
13 .. 000
0 .. 000
23 .. &55
24 .. 352
24 .. 849
25 .. H4
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o~ooo
O~OOD
25 .. 843
Q~OOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
"4 .. 283
Its. 05)
44.375
409.150
49.2"
49.337
49.4.('8
44 .. 466
44 .. ~56
44 .. 643
4 .... 129
4'i1 .. SlS
49 .. 606
409 .. 692
49.777
49.860
" .. 891'
44 .. 919
45 .. 060
" .. 814
4S .. 139
26 .. 339
26 .. 8)6
21 .. 333
21 .. 8]0
28 .. 12l'
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O.. OGO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0&000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
kcal/mo1
'" 0 kcallmol
Ttl' '" 24.S53 }{
Tb'" 27.096 K
Electronic Levels and Quantu.m Weights

st",1:e
's;
-1
f.i..t.....l!.L-.
lli
1
Heat of ForJll4tion
Zero by definiti.on.
Heat Capacity dnd Entropy

Information on the electronic energy levels and quan1:UIJI weights is taken from Hoare (1). All predicted levels ha.ve been
observed for n=2 and 3 but above that m..sny predicted levels are missing. Our calcula.tions -indicate that any reasonable method
of filling in these missing levels and cutting off the summation in the partition function (~) has no effect on the thermodynamic properties to 6000 K. This is undoubtedly a result: of the high energy of these levels; the first: excited level is over
13".000 cl'I'I-l above the ground state. Therefore, we list the ground state only.
Extension to higher teJ'llperaturl!s may require
consideration of excited states and utilization of proper fill and cutoff procedures (2).
The thermodyn.t.mic functions at 298.15 K are in Agreement with recent CODATA reco~endations (3). 'The table agrees within
the estimated unc<!!rta.inty with those by Hultgren at a1. (,,) -snd McBride et AI. (5). The estima ted -uncertainty is due to
uncert4inties in the gram formula weight and fundamental
respectively.
~onstants
which are bdS;d on the 1971 scale (.) and the 1973 values
(~).
Phase Data
a result of the low values of Ttl' a.nd Tb the reference state for neon is chosen t.o be the ideal g4S at 03.11 temperatures down to
o K.
This may differ from the choice of other authors. The tables of Hult&ren et a.l. (~). among otherS, use appropriate
"'2.506
42.638
0 .. 000
298 . 1S
The triple point (Tt:r) and boiling point (T ' are taken from Hultgren et. a1. (!:). These values should prove N4sona.bly
b
a.ccurate. although they h4ve not been eVAluated by the present authors, and are furnished for the convenience of the reader.
O~iJOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
AHf'O '"
AHf
'" 34.947 .t O. OOI!- gibbs/mol
0 .. 000
0 .. 000
0 .. 000
l)~920
l" .. "llb
l't .. 913
1'50 .. "10
15 .. 907
o~aoo
S29a .15
0 .. 000
"2 .. 090
42 .. 232
"2 ...371
NE
Ideal Gas
Ground State Configura.tion ISO
o~ooo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0,,000
H .. "7Z
to 6000 K
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
1l .. 000
4.968
.... 968
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
11 .. 000
38."34
1t~968
0 .. 000
0.000
0 .. 000
[.,soo
4 .. 96~
4 .. 9&8
]900
0 .. 009
0 .. 506
1.,00.1
[ .. 996
2.493
2 .. 990
3 .. 04187
4.968
4\l00
0.000
0 .. 000
0 .. 000
0 .. 000
35 .. 922
HOO
]BIlO
-0.40.
0 .. 000
0 .. 000
0.000
0.000
0 .. 000
36 .. )35
36 .. 7H
37 .. 1 L3
24 ... 0
3600
3100
IAtIKp
0 .. 000
0 .. 01;)0
0 .. 000
0 .. 000
38.,,2.1.
<i .... b ... 5

44 .. tJ16
45 .. 097
ItS .. 30a
45 .. 511
)400
3'500
--------~~-------H"-W_
&Ht'
4Cl"
-1 .. 481
-0 .. 964
GFII-20.179
H .. UH
]'1 .. 850
ItQ.lt36
ItO.9S9
.H .. eLl
lS .. l31
4.9611
4.9&9
.... 9bd
11(,0
1300
1900
2000
35.510
It t .. It])
-H .. d65
4."'&6
lZOO
IbOO
3'\~9"7
1t2 .. 262
1100
1300
1400
1500
3S.,,"Ol
GAS)
GFW :: 20.119
(REFERENCE STATE - IDEAL GAS)
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
As
condensed st.nes of neon as reference states and will differ from the present. work at low tempera.'tuNs.
References
1.
C. E. Moore, U. S. Natl. Bur. Std., eirc. 467. Vol. It 1949.
2.
J. R. Downey, Jr., Dow Chemical Co., Thermal Research, to be published, 1977.
J.
Ii.
ICSU-CODATA Task Group, J. Chern. Thermodynamics, ~. 331 (1972).

R. Hultgren, P. D. Desai, D. T. Hawkins, M. G1eiser. K. 1(. Kelley~ and D. D. Wagman. "Select<!!d Vl'.llues of the Thermodynamic
Properties of the Elements", Ameriea.n Society for Metals. Metals Park, Ohio, 1973.
5.
6.
7.
B. J. McBride, S. Heimel. J. G. Ehlers, MId S. Gordon. NASA SP-3001. 1973.

IUPAC, Pure Appl. Chem. !. 639 (1972).
E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data !.. 563 (1973).
0 .. 000
0."""
0 .. 000
0,,000
0,,000
0 .. 000
0,,000
Kareh 31, 1.977
NE
o
:x::
!!I,..
r
NEON UNIPOSITIVE: ION (Ne+)
NeON
UNIPOSITIVE
(IDEAL
GAS)
ION
_....
~--~
T,"K
Cpo
S'
-(G"-H"_Jrr
Jr-R"'...
,.0
.00
500
0... 000
498 .. 797
496 .. 0.56
-363 .. 901
0 .. 010
0 .. 546
1 .. 08'
"\98~801
499 .. 343
499 .. 886
496c4U
495 .. 572
494 .. 561
-161 .. 6S2
-270 ... 16.
1 .. 633
SOOooHO
493.452
2 .. 115
Z.712
l~ 245
500 .. 911
.9Z .. n6
501 .. 509
502 .. 041
1e89 .. 613
-119 .. 111
-153 ..
-134 .. 123
~lle .. 893
).713
502 .. 510
488 .. 203
-106 .. 695
4 .. 299
500) .. 095
503 .. 618
486 .. 141
-96 .. 705
<\85 .. 231
"63 .. 618
462 .. 0&S
480 .. 455
-88 .. 3n
-81 .. 313
-75 .. 256
-10 .. 001
501 .. 721
478.789
411 .. 09'"
415 .. ]68
.. 73 .. 613
411 .. 831
-65 .. 3n
-61 .. 334
-57 .. n1
-54 .. lt77
-51 .. 559
508 .. 227
UO .. 021
S08 .. nS
S09.lItO
5090145
510 .. .250
468.193
4664))9
-'64 .. 463
462: .. 566
-4-8 ... 915

-46 .. 5110
- .. 4 .. 312
-42 .. 295
-.0 .. 4)'1
45.136
45 .. 293
". ,n
11 .. 951
lZ.400
1l.961
Be'1t06
1l .. 965
510 .. 153
5U .. Z5.7
5He760
512 .. 26.3
51,2 .. 76.5
460 .. Ml
4,8 .. 712
"'56. lSI
454.733
452e 792
-lie 120
-17eUO
-35 .. 651
-.'H .. 2Tl
-32 .. 985
.,5 .. 44t.
45 .. 594
14 .. 410
14 .. 912
"'5Q .. 784
"'5 .. 7]9
1t5 .. 879
1t6 .. 015
513 .. 266
513 .. 169
514 .. 210
'"8 .. 162
"6 .. 722
is .. 1514
16 .. 415
5H .. ll1
-:neJliO
-30 .. 649
-29 .. "'5
-28 .. 583
-17 .. 617
46 .. 148
46 .. 217
<\6.403
46 .. 526
46 .. 60\6
Ib .. 9}6
U .. 416
11 .. 977
18 .. 411
18.917
Sl 5 .. 772
19 .. "77
19 .. 97.&
45 .. b'ii6
46.079
Ii>b .. 435
5~Qlb
4b e 7M
41.076
41.368
410643
41 .. 903
42.462
42 .. 725
42 .. 975
43 .. Zl)
43.,d!l41
5 .. 068
5 .. 060
5 .. 053
5 .. 041
5 .. 041
4!:J01St
ltIB.,381
48 .. 611
48e82'"
49 .. 032
43.869
44 ..
41'0 .. 264
5 .. 031
Sc03Z
ScOlS
5~O21
49 ~210
",4j~ .,20
"'geftO)
~ .. ~ 779
"'<;e9lt9
3100
HOD
5.018
50.11~
5~O15
:.nOO
5 .. 013
3400
50 .. 273
50 .. 421
50.5n
50 .. 722
2100
2200
2300
2400
2500
2600
2700
2800
2900
3000
50S~
be885
505e681
50tt .. 11'14
506 .. 10"
S01 .. 213
857
7 .. 397
'Ie 907
1),.416
8 .. 924
43 .. 660
9 .. 432
9 .. 938
10 .. 440\10 .. 949
H .. 453
0n
1,"' .. 1051
44 .. 631
" ... 805
15~<in
4 .. 996
0% .. 996
4.995
It .. 994
... 993
5i .. 51",
5J. .. 979
46 .. 16:;
46 .. 818
46 .. ~0
47 .. 099
47.207
4 .. 99Z
4.991
4 .. 'i90
't .. 989
52.089
52 .. 196
52 .. 301
5Z.404
52 .. ,05
417 .. 312
47 ... 14
.. 1 .. 515
417.614
411.TH
23 .. 411
23e970
52.603
52 .. 700
52 .. 795
41.806
47 .. 699
He990
48.080
.8 .. 168
24 ....69
2" .. 968
25 .. 4166
2'5 .. 965
26 .. 463
It2(.oO
4)00
4400
"tSOO
.t.t900
...~
6~:n2
"100
CII
<
5~
50 .006
5 .. 004
5 .. 002
5 .. 001
4.999
4600
4100
5~Ol4
41.896
42 .. 166
3500
(')
.;
5 .. 124
'> .. 109
5e091
5.086
ltl .. S8a
4 .. 821
5 .. 340
)1>00
3100
3800
3900
4000
4;;00
:'"
5~ 1~0
U .. 421
5.010
5 .. 008
!II
CII
38 .. 866
)'9 .. 311
39 .. 751
40 .. 163
4Q.,552
45 .. 280
1800
1900
ZOGO
:xJ
41 .. 589
h2Q7
5 .. 181
5 .. 159
noo
liI
38 .. 020
38 .. 418
ItO.'HS
41.,263
1600
::r
370810
19 .. :U,\
44 .. 821)
LlOa
1200
1100
1400
1500
::r
11~843
"o .. 597
5cZ36
900
1000
-C
5~Z90
5 .. 413
5.446
5000
4~988
5100
S200
5300
5400
5500
4 .. ,88
4 .. 987
't.9li6
..... 986
.... 985
5600
5100
5800
5900
4 G 98'"
"' .. 984
4 .. 983
bOOO
4 .. 982
" .. 983
50~a63
51 .. 000
51.134
SleZe.4
51 .. 190
51.61~
51 .. 75~
51 .. 1167
52.688
52 .. 980
53.Q70
53 .. 158
53.2"'5
53.330
53.HIt
516 .. 213
516 .. 114
517 .. 21 ...
511 .. 11]
,"0 .. 515
.,38 ... 18
436 .. 301
434 .. 183
-22 .. 915
-22 .. 251
519 .. 772
4Zl..J.19
SlO .. 710
521 .. 2.10
521.169
4l1!11 .. 9J2
26~'lJI6Z
Z1 .. 46G
21 .. 9'59
28~ 457
28 .. 955
-26 .. 1<\]
"29~8'i16
SZO.Z71
48 .. 255
"4-
" ) l .. CK5
20~476
48 .. ].\0
48 .. 424
-216 .. 172
-25 .. 896
-25 .. 093
-24 .. 331
-:23 .. 606
20.. 915
2le41S
ZZ e 413
Karch,
5150HZ
"'4 .. 1&68
~Z .. 599
42:1 .. 735
'25s562
'23.377
22 .. 912
48~S07
5tH-.. ltS4
169
518 .. 212
518.71'3
519 .. 213
21 .. '.i74
48.588
504 .. 131
:P3/2
Pl/2
49Q .. 9(03
416. 7Sft
414 .. 525
412.28 l'
410 .. 035
.07.777
'05.508
0\01 .. 229
400 .. 9-\0
-1.6 .. 627
-16 .. 227
525 .. 259
398 .. 642
-15 .. 140
525 .. 15'il
52.6.251
526 .. 15S
396 .. 3)6
394 .. 021
-15 .. .r.61
-15 .. 101
527 .. 254
391 .. 696
389 .. 363
-14 .. 421
527 .. 151
317 .. 021
-14 .. 097
522 .. 166
521 .. ltt6
523 .. 144
524 .. 263
52' .. 7U
497.290
0.006 kcallmol
HE +
780.
Ki
~5
c:..
Heat of rOMaAtion
The ioniza.tion limit of neutral neon (173929.70 C11I.-1.) reported by Hoare <1) is adopted as llHfO for Ne+(g). The ionization
3
limit is converted from cm- 1 to 'kc4l/mol using the factor, 1 cm- l = 2.B591lj.4 x 10- kcal/mol, which is doe rived from the latest
CODATA fundamental constants (1). The uncertainty in the ionization limit is estimated to be :2 cm- 1 which corresponds to an
uncertainty of :to.006 kcallmol in the he4't of fO'{"1ll.ation. The value of tr.Hf298 is derived froM tr.HfO using Auxiliary JANAF data
<1.).
Heat Capacity and Entropi'
The information on electronic energy levels and quantum weights by Moore (~) is incomplete because many theoretically
predicted levels have not been observed.
Our calculations indicate that any reasonable method of filling in 'these missing
levels and cutting off the su:m.mat.ion in the partition function (5) has nQ effect On the thermodynamic functions to 6000 K.
This is a result of the high energy of all levele other than the-ground stdte and the 2Pl/2 level; the next lowest level is over
217,000 clll- 1 above the ground state. Since inclusion of these upper levels has no effect on the 'thermodynamic functions (to
6000 K) we list only the ground st.ate and the 2Pl12 state, with the energy of the latter state taken from a more recent study by
Hoo~
(1).
The reported uncertainty in 5 298 is due to uncertainties in the gram formula weight. fundamental constants. And
energy of the 2P1/2 state.
Extension of these calculations above 6000 K may require consideration of 'the higher excited states
and utilization of proper fill and cut off procedures (5).
The thermodynamic functions reported here agree with those by Green et a1. C) and Hilsenrath et a1.
limits of the uncertainty.
~
1.
C. E. Moore, NSRDS-NBS-34. 1970.
2.
E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data
l>
Z
l>
."
.....
:J::
m
::D
31:
o(')
:J::
m
31:
~I"'"
;:
within the
CD
I"'"
4.
663 (l973).
Ne(r}. 3-31-77; e-(r), 3-31-77.
C. E. Hoore, U. S. Natl. Bur. Std. eire. 467, Vol. 1,1949.
5.
6.
7.
J. R. Downey. Jr., Dow Chp.mical Co., The.rmal Research, to be publiShed, 1977.

J. W. Green. D. E. Poland. and J. L. Margrave, ARL~191. 1961.
J. Hilsenra'th, C. G. Messina, and W. H. Evans, AFWL TDR-5~-14~ (AD606l63), 196ij.
J.
(Z,)
sn
.....
~.
U)
OCI
N
en
C
"til
"til
I"'"
-21..629
-21e019
-ZO .. "'':
-19 .. 90S
-19 .. 379
-18 .. 8H
-I.IS .. 389
-11 .. 922
522 .. 2'8
-1
f.i~
LocKp
31 .. 810
Hooi4l
43 .. 768
40\ .. lZ5
8.0
"III
HeRIO
AHf29S.15 :: 1098.797 .t 0.006 kC4l/mol
State
l!.Gf"
~91~Z90
5 .. 410
5e392
5e349
Se30a
5 ~269
600
700
c..
SeZS1
toHfO
Electronic Levels and Quantum Weigh'ts
-1. .. 411
0
100
ZOO
,..
4IU"
GFW '" 20.ualiS
Ground St4te Configuration 2P312

S298.15 :: 37.810 :t 0.005 gibbs/mol
NE+
(NE)
GFW-ZO,17845
(IDEAL GAS)
m
m
Z
.....
31:
-11 .. 474
-11 .. 043
-14 .. 159
31, 1977
Ne +
...
:=
II)
910
CHASE ET AL.
.
."
~
"
'a
.. " .
t'" J ::: 2 .
0
l!
rl
'"
..
[;l
"
.l:"
'';
~
~
rl
rl
jl
.;
"
0
0
e jl
~
~
0
.->
"
rl
... ...
N
'"
rl
W
"3
..."
.rl.;"0'
...
'"
..
"J
0000
0000
~c:~c:
0000
gggg
"., .......
000'00
J~
00'00
H~~
0000
!~~!
~ ";":dci
,."
r.:
~
I
r 1<I
j.
.,.'"
.
,.
'
I"
.:
II
w.O'a
~O,...
_ 0 .....
! ,.,.
:z~
g=~!
ggg
~~~
'''' "
,,,,,,
......
......
............
~~~
ogg:
~"''''
0
0
OOOOI!)
00000
... ......
......
00000
c: .. ~c:c:
000010
c:c:c:c:c:
c:~c:e:c:
00000
0000
ggggg
0000
~~~e:~
ooc:too
0000
oodod
~~~~~ ~~~~~
00000
00000
ggggg
~~~~~
00000
00000
00000
00'000
00000
00000
00000
Jd~dct
00000
00000
00000
00000
oeooo
ggggg
0'00'00
gOQOO
~~~~c:
~~~~~ 0
~~~~~
0000
100000
~~~~c:
c:c:c:~c:
000000
~~~~~
000000
~c:c:c:c:
00000
. .
........" ......
......
......
......
~
O.
~~ ~
00000
~O''''O'~
QliQliO'o
0'0,,", I'Iol
....... ~NI'II
1'4"41'111'11
ilHI'I'I'bHtI't
~~8~~ N""."""
~.;JJr!
00000
00000
O'lI\otnO
,..,..
.... .,.
~~a:~
...... ,..N,.. ~~~o;.e;
00000
0"", ...
0"'"
0 ..... 1'4,..
0 ... 0 ......
';';~JJ
;~~~ E~33S
:;:~~~~
..
c:o:-:~.e;
...N'''""",,,.
,,11\.,..
~~~:2
~o:~ro:o:
:e:~::~~
00000
,.. .... "" .. l"ol
r'!J."."
""t'\j"I1'1~
;;g::~
It\ . . . . ".
~~~~~
"""!fiN""
::::~:
.,!..:.:.: ~~~~~ ~~~~:

~:::==: oaI..; ............. ""' ...............
~,~~~
~~~:;
~":~~~
,.. ... 1111"! . . '"
""""'C'"
"",.0 N'"
0"' . . . . ""
;~~~~
--:~~
,":-:~a;,,!
:!~:~~
..
"'l1li11'141\ ..
"4NNNt'II
ggggg
~::~g
"',g.:,.!
.... .,
00000
00i0i00
.,....ao~
J. Phv Chern. Ref. Data, Vol. 11, No.3, 1982
"':~":"'!":
Ol'\il. 4
""'I I "
II"
.. at . . . . .
!2;~:~
.!r!':~.
~~~~: """"'
..........
...............
....... oI'oIN""
..... ""'"
""""
"'.~
000
.. 0 ..
0" 000
00000
00000
1010000
"", """
8000
~~~~~ ':"
C:C:C: 0
~~~~~
~~~~~ 000000
~~~~~ 000000
~~~~~ 001000
~~~~~ OOQOO
~~~~~ 0.~~~~
00
0000
000000
0000
';''':'!d~
.... 0
..
' ;0"
000
000000
,..,..."".
.. ,...wt ... ,.,.
.......
-:1-:
......
000000
00000
0010000
00000
"'","'fI\O
::39:::
~c:c:c:c:
00000
...
g~2==
OOCIIOO
00000
00000
00000
0 0 ..
,..~~
Ol'\ll"'~
010000
~~~ 0~~~~~
0000
';
00000
~~~~ ggggg
Jdddd
000
0':,;':
d";wt.o
c>oOo
100000
II
ggggg
gg
::~=!~
~~
~~~~:
i~~~~
Nt'II .... N<"'>.I
!!!~
~ao""""
.0"".0
In
3::~~
...ir:~~~
ll'IWlIl'IWlI"'i
~~~::::
5i5~:
i~:~~ ~~~~=
..
...... ".""0
"'OOftAolO
~=::~: g~~~:: "",.,
'"
~~~~~ ... 11'1,....ao ",,,,,
~-:":~~
"!":-:~~
.. ,,,go It\lIII\lt\tn.
::~~~ It\JI\II'III'IW\
"""'''''''''0
~~~i~
<\l
a~:~i
.. " .....
~~~~l """1\11\",,
~~~~~
..
ilIA . . . . . .
"",,..mID.
","'''",f\W'l1I'I
... ""' ... ojfI"'"
1l'I1l'I . . ,....
-:~":~":
0.",
';',J.;'';'';'
111 WI <01'\ VII VII
00000
01001010
ggggg
000000
~~~~~
~"'.QOO
""'\!fI#
-4"1i~4'''''
~""';\I'<IN
0011'1 .......
0101000
::1!:~l:
"",0"""'0-
. . . . ...,j ...
11'1
COOOO
001000
111
..........r.,"'., ......
...
"' ..... ffl ..
0 ....... """"
~~;~~
000:)00
ggggg ggggg
.......... ot'I
~~::l:::~
000001
"""'IIIIII'IOi
0
W'I"".nIli\>O$
. . " " . (flo
NICKEL (Nil
NICKEL
(N,
(CRYSTAL)
T, "K
INfiNitE
.1.2 .. 008
7 .. 619
1 .. UO
7.l4tO
>00
.. 810
1 .t20
7.178
9 .. 050
LO.. 6JD
600
8 .. 330
U. .. OS6
0.000
3 .. 2Se
5.310
6 .. 211
,,""0
100
7.. 360
IDO
900
1000
7.. 410
7 .. 550
7.100
HOD
!ZOO
1100
7.. 110
8.050
8 .. 250
8 .... 60
i.~OO
1500
.. 600
.,U_Q~L
U100
1900
D... OOO
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0",000
0 .. 000
0.011
0.000
Q.OOO
0 .. 000
0 .. 000
0 .. 000
-..I. .. OZl
-G.571
1hZ,"
14.. 269
,S .. U,
15 .. 952
1 .. 191
Q,,66'\
J .17]
7 .. '"
8 .. 463_________l~_l~t___
9 .. 0.9
2.'150
9 .. 6S9
)"...
10 .. 221
4,,436
10 .. 154
1.198
16 .. 69.
U .. 261
5.911
6.J71
O .. OO(J
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 0'00
0, .. 000
0.000,
0 .. 000
U.h3
a.uo
). ... 039
,U .. 651
19 .. 2:.9
1252:02
!Z....!
&.'10
",9 .. '16
U .. 4tiol
10.159
0 .. 000
9 .. 400
20 .. 891
21 .. ~l
14 .. 2:
10' .. 591
14.. '52
U.9IS
12.969
'0\.003
- .... .LO.
-4 .. 050'
15 .. 298
15.060\
L6.. 153
.1.ilU
11..21
18 .. 600
-3.&15
u ....
1 .. 581
8 .. 421
9 .. 260
____ , ..J!tO_____ <lO<t..)<n __ ~ J..J..u_L _____ U'l9~~ _______0_.._~4! ____ ..

U .. 2.00
lO .. ~10
.Zl~1jl5)
2100
2.200
10.. 750
22."71
22 .. 918
.z~ ... J5
,Zl.964
2"' .. M5
11 .. 0...0
",:,uo
U .. HO
24-00
11 .. 640
1l .. 940
15 .. us
15~965
16<.281
1&.605
!)..000
0 .. 000
0",000
0 .. 000
0 .. 000
0 .. 0013
11 .. n1
lUOQ
.o!5QQ
HO_H",.,.
-1.1."
0.000
1.771
4.IZ<I\
7 .. 14,0
I)
!QO
200
298
k.cat/mol-----OHr
OGf"
-3 .. %6
-) .. 656
- l .. ~67
-3 .. 248
-l .. 999
0 .. 000
jf;ifoo---
0.000
_~),gDit
0 .. t1.1.
GFW ::: 58.71
6Hf
GFW=58.71
----glbbs/mol---,
Cp"
S"
-(GQ_H":ms){f
(CRYSTAL>
O ::: 0 kcalhnol
SZ98.15::: 7.14 !: 0.02 gibbs/::t',ol

It ::: 631 t. 1 K
bHf 298 ,15 ::: 0 kcallmol

6Ht O
0 kcal/mol
Tlll ::: 1728 14K
!lRm " 4.10
!:
N,
0.1 kcal/mol
Hea't of Forma'tion
.... Kp
Zero by definition.
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
Giauque (~). The adopted values are actually those suggested by Busey and Gi<'!.uque (~) with slight change~ dbove 280 K so as
to smoothly join the high temperature heat capacity data.
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
The low temperature heat capacity values are ba.sed primarily on the studies by Keesom and Clark (!) and Busey and
There are numerous heat capa.city studies in the vicinity of the Curie point.
are based are a.s follows:
Sou~s:~
Sykes and Wilkinson (2)

(~)
The studies upon which our adopted values
~ear
Range. K
1938
343_11 23
0 .. 000
0 .. 000
KrdUSS and Wa.rncke
1955
453-1437
o.. OOG
Pawel dnd S'tdnsbu("y (.)
1965
323_ 883
0 .. 000
0 .. 000
Vollmer et aL
1966
30G-1718
1966
571- 681
Kraftma.kher (7)
0 .. 000
Kollie
_____Q...Q.QQ
-0
. 0.'
-0.010
0.866
l .. oe,
1.291
1 .... 99
1 ... 92
-0 .. 090
-0 .. 103
-0 .. 123
-O .. l l l
-0 .. 1,..
(~)
Connelly r:t 011.
-0 .. Ool1
0 .. "'01
056.0
(.l
The adoped v<'.Ilue for 'the Cu:-ie pOint, T t
(~)
1970
333-1500
1971
580- 680
" 631 K. is from the st1..ldy of Connt:lly e't al.
to measure relative heat capacity va.lues, <1nd Vollmer' et 131.
"'1'1
-i
::t
In
::D
iI:
o(')
(~
::t
using an ac culbrim~tr'ic method
In
C~) using a high tt:ll1perature adiat,atic calorimeter.
iI:
The adopted table is identical (purposely) to that suggested Dy M<.1.h a.nd Pdnkatz C]J)
o
l>
table.
;!
Above 700 K, the adopted hea't capacity va.lue.s are 'those reported by Vollmer et al.
(~).
Below the Curie point, the above
Mel'tine Data
See Ni(t)
:z
l>
studies and that of Bronson and Wilson (203-383 K, ,lQ) ill'e used to cons"truc, a curve which joins smoothly with the low temperature values.
c..
l>
OJ
~~l?)._~!l!~~_~?_fl __~~~
The heat of sublimation, f.Hs 298 , is calculated /!IS the difference between I'.Hf
29S
In
for NiCg) dnd Ni{c).
In
.....
References
1.
R. H. Busey and W.
C. Sykel> dnd H. Wilkinson, Proc. Phys. Soc.
r.
fD
CD
513 (l93S).
3.
Gi<'!.uqt<, J. Am. Chern. Soc. 2.:..3157 (1952).
Krauss and H. War-ncke. Z. Metdllk.
~.
II.)
(London) 2Q, 834 (1938).
en
c::
61 (1955).
5.
R. E. Pawe.l and E. E. Stansbury, J. Phys. Chern. Sclids
6.
O. Vollmer, R. Koklhaas, and M.
7.
Ye.. A. Kraftmakhe'!', Sovic"t Physics-Solid State
8.
1". G. KoHie, ORNLTM 2649, 1970.
9,
II
r.
~.
2.
4.
!"U
::r
'<
!"
C')
::r
W. H. KeesorD and C. W. Clark:. Physica
~,
607 (1965).
"D
"D
Braun, Z. Naturforsch. 2la, lSI (1966).

~,
1048 (1966).
D. L. Connelly, J. S. Loomis, and D. E. M"pc'thet", Phys. Rev.
~,
10.
H.:". BronSOn and A. J. C. Wilson, Can. J. Res. 14A, lSI <l935L
11.
A. D. Mah and L. B. Pankantz.. U.S. BuI"'. Hines Bull. 668, 1976.
m
iI:
924 U97l).
m
:z
-i
::II
It
c
1
~
....
....
z
Dec. 31, 1976
N,
...
:=
co
.....
.....
:..
CD
,.ac
.....
I\,)
It
:')
:r
III
:!
XI
It
NICKEL (Ni)
r.
( NI )
I eKE l
( L
I QUI D )
NI
GFW~58,71
:J
...~
III
<
~
......
Z
P
~
...
II)
CD
----ga".'mol---_
CpO
-(Co-H"_)rr
S"
...... . ...
,..
T,OK
tr-w_
AGI"
3 .. :150
-2 .... 55
3 .. 345
3 .. 068
4: .. 80.1.
-2.4)7
-1. .. 6116
2 .. 5.9
2 .. .I'-'I,a
-0 .. 928
-0 .. 14:4
LODa
1100
10:00
1300
HQu
15(JO
Ulloa
H.r~Q
18DO
1.'00
lUGO
..:4.00
9.'916
0.000
'.118
9.955
'.1.'
10..J."
0.012
.... n.
1Q ... .)8
.I..3Q.2
0.""
.... 1.60
It .. 106
11.171
U.72.
1..'9n
i ... J2
12.26412 .. 783
13 ...2. ....
) .. :18'
4.Ul
..... 77
u .. 1'58
""... ,
11.711.
13 .. 241
1 .. '50
1 ... 50
1 .. ISO
.... 050
9.l00
9 .. )00
'.300
11 .. 89.
19 .. 511
20..240
20 ...929
ZI. .. 511
I\)
9 .. 100
___ . _',}.0.9. __ .
9~
100
' .. lOG
9.100
' .... Kp
l500
....
9 .. 300
9.100
9 .. JOO
9.100
26.6"
21 .. 0)7
,Z7.,H5
21 .. JOl
la"On
... 0
":000
ZlOU
9 ...
.1" .. 215
14,,65+
15.07$
U .....O
S.. 6S2
1 .. 262
8 .. 192
9 .&22
).998
3 .. 1"
i.816
2 .. 094
3 .. 863
1.'S.
1 ..
J.15Z
1 ..... )0
1 .. 210
0 .. 99J.
0 .. 1'66
a.5J6
,J ~H
3.152
l.946
4.0i9
eu
l.b!i.l.
-L .. c;t"
-o.sn
-0&+5.
-0.)61
Vollmer et 41.
-0 .. 161
phase hea.t capacity values are:
25-.546
25.94.2
26.321
.7.69'
U.021
1'.3"5
1 65 ..
'1 .. 953
J.o\.10.l
0 .. 000
0.000
l5 32
0.000
0 .. 000
0.000
0 .. 000
O.. QOO
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0.000
0.000
0.000
16.562
ll.492
1 .... 422
19 .. lU
19 ..352
19 .. 525
19 .. 100
20.061
20.. ZIZ
. .a .. 21l
0.000
0 ... 000
0 .. 000
22.142
21 .. 072
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
adiabatic high temperature calorillieter with an inert gas atmosphere. measured the hea.t
We
~dOPt
This 14tter value (5) is undoubtedly a misprint.
a constant value. Cp(.t) :: 9.3-gibbs/mol bdsed on the heat capacity med$U!'1!ments of Voll.J:neI' e't a1.
adopted value.
The entropy at 2911.15 it: is calculated in
l!
manner analogous to that used for the heat of forllldtion.
Melting Data
The adopted melting point, Tm =- l728:!.14 K (based on IPTS.~68), iif.: selected from the studies of Vollmer et 41. (1727 K,
Geoffrey et 41.
Th~
(Ina
K, 4), Oriani and Jones (1727 K,
4dopted hedt of
0.060 ked/mol,
.!.>
~lt.ing,
llHm"
and Geoffray et a1.
4.21 kcal/mol by Umino
(1'>.
!:
~.lO.tO.l
n.
(4.175~O.05~ ](cal/mol).
Other reported results are 3.31 kcal/rnol by Wust et al. {~.>.
3.32 ked/mol py Hargra\l~ (~), and 4.4 kcallmol by Lebedev et .Ill.
(')
Tb is t.he temperature at which thl!! Gibbs free energy change (,~Gl"'0) for the reaction NiO.) ':: Ni(g) is zero.
3.
S. umJ.no. Sciel1ce Rl!pts. Toho](u Imp. Univ.
}~a~----~:1~-----~~;~i~---~~l~------il;g~----:.,~-:-~~----.--y!y~~---_u_.;-t-~~;
4.
H. Geoffray, A. FeI'rier, and M. 01ette. Compt, Rend. ~. 139 (1963).
Jo.600
104,00
9.100
9 .. 300
28 .. 903
29.181
;H .. O'}
5.
J. L. Hargrave. ORO-2907-92 (l912).
3,00
9 .. l00
d .... '5!
21 .. 530
6.
A. D. Hah and 1.. 8. Pankra.tz. U. S. Bur. Hines Bull. 6SB (1976).
360'0
:HOO
3100
"900
ItOOO
l).lOO
9.jOO
9 .. lOa
9 .. 100
9 .. l00
29.713
29 .. 961
30.l15
)0 .. 451
JO .. ft9.z
2! .. 7~
:.!:1.972
22..116
2l.. 3tS
U .. 600
lL.SZ
2.9,..'82
10.512.
Jl .. 44Z
3il.:nz
-89 71
-19 ... 216
1t.00l
6 .. an
9 .. 6SS
-8.........
-88 .. 091
.... 1 . . . '
-87...l04-86.912
12 .. 4"
15 .. .t64
l i .. OSl
2,0 ... 29
23 .. 597
-0.. 2:65
-O .. ~J9
-O .. cOJ
-0 .. 1'51
-0..902.
-!.on
11.
""'"
)10
~ (1918).
597 (1926).
7.
R. A. Oriani and T. S. Jones, Rl!v. Sci. Inst. ~. 2~S (1954).
8.
O. Kubaschcwski, Z. Elektrochem.
9.
S. V. Lebedev, A. I. Savv4timskii, Ilnd Yu. B. Smirnov. High Temp.
~,
vnr
275 (l950}.
2.,
::a::
~
m
References
F. Wilst, A. Heuthen. and R. Durrer, forsch. Gebiete. Ingenic1Jrw.
-U .. 8I1.
The heat of
vapoI"ization. l!.Hv". is the difference between 6Hf"CNi,g) and It.Hf''(Ni.t) at: Tb.
A. Vollmer, R. Kohll'.aas. and M. Braun, Z. Nat:urforsch 21a, 181 (1966).
25.'.2
26.192
ll' .. l'Zl.
(~).
Vaporizdtion Data
21.. ]01
!),
and Kubachewsld (1730 K, 8),
kcall;ol, is b&s<!!!d on the calorime;ric stu.dies by Vollmer et a1. (4.0391
2.
20 .. 126
The
The adopted value is identical to that chosen by Mah and P4nkr.a"tz <.~).
0 .. 000
0 .. 000
9.JOO
q).
enthalpy study of Geoffray et 41. (1393-2192 1<, ~) leads to a reported heat capacity which is roughly 10\ higher than our
0 .. 000
2900
)()OO
Other studics yidding liquid
7.86 gibbs/mol by '..lust et 01.1. (3)~ 9.2 gibbs/mol by Umino (~), 10.3 gibbs/mol by Geoffr4Y
et .aI. (4), and 2.58 gibbs/mol by Hargrave (S).
-0 .. ;'",0
-0.018
(1), using an
cc!.pdcity of nickel in-the liquid regian (1728-1822 K) and report:ed CpO(!) = 9,32 gibbs/mol.
-O . Z'"
-0.220
15 .. 8.9
.1.0 ... 052
4 .. 010
0 .. 30ja
-0.041-.1.
_l_~'!. !~~L __ ~ j.~-,,?'Ja5_______ !2-t."i_______4_~0_~1!.. ______ 9~Q~~_____ .-Jl...Q./M
2).266
16.649
U .. 911
0 .. 000
0 .. 000
0 .. 13013
ZJ.1.9
U.01O
12 ...."'2,
0 .. 000
0 .. 000
0.000
Z~Z ...
11.J60
13...772
0.000
0 .. 000
0.00'0
"::"'.100
25.U3
2200
NI
'" 90.226 kcallmol
H'l9S> for NHc) and Ni(l.).
U.LU
9 .. :100
9.JOO
9 .. 300
9 .. 100
9 .. 300
2iHJO
bli ... o
9.91.
l'It.. ltn
15 .. 542:
16 .. 491
17 ... .162
.A.B .. 1S.
6.IISO
7"OSO
1 .. 2.50
Ml:fi98.15 '" 14.178 ked/mol

AHmo = 1+.10 f 0.1 kca1/mol
Tb :: 3159.45 K
The he4t of formation of NiH) is calculated from that of the crystal by adding AMmo and the difference bctween (81728 _
&",.
<
6 ..650
GFW '" 58.71
Heat of formation
....1
0 .. 250
'.450
(LIQUID)
SZ98.lS :: 9.916 kcal/mol

Tm " 172S .t 4 K
S7S (971).
-! .. litl
-1.289
Dee. 31, 1976
NI
NICKEL
( NI
( IDE A l
GAS)
~---
.n ...u,
s.su
U .. 5d"
,..,515
5 .. 7OZ
5.126
.:5.'54
.. S .. US
..... 462
..-
41 .. 5].2
5 .. 91)4.
51 .. 1.1'
51 50
sz..U&
Cp'
....,..
...
1000
,.OO
uoe
1100
5 .." .
5."R
5 ... 9U
S,,'57
,.9n.
5 .. '37
......
S"
~U ... Z'5
.........,
49 .. 244
,,'.M1
50.514
..""
5.1Al
S.1)9
......
"""
5 .. 6'"
'l.n"
9 .. '59
1%00
uoo
1800
1900
lOGO
2100
~lDO
2300
2400
ZSGO
2600
27190
2100
S.M'
023
......
......
es"
5 .. 5'6
..,'"
-.....
.....
52 .. M5
5.3.911
~ .. 214
5-+... S10
54 .. 140
S.O'7
-(G"-HtM)rr
-1.a.:U
.IIU .. IOO
-U4.s.,'UO
. '1'
0'.010
" .. 160
1.151
U.5.1.'
-1.04.)19
-'7.(0)
102.""
l02.na
91 .... 1
81 .. .260
U2.!I78
I ..... ~
-66.919
""",,,I.ZU
-17.0O'S
11 .. 091
17 .. 561
iOJ.lIZ
".Q)O
2 .. 9.l1
3.52'
.... 120
46,.45'
oM.IM
41 .. 233
41.,.1
41.130
U-.Z,l
_....
U.S56
.... 12)
........
49.ll'
' ooa
50 .. 950
51 .. 1.41
',-119
INfiNITE
-214.,,92
95 .. 530'
91 .. 9!H-
102.UI2
AOl .. O.w
101 .. 11'
101 .. 122
,.?
".32'
n ... 50S
!U... n
4.112
' .JOI
S.. 1I5
' .. 465
7.. 041
101.535
10'1 .. 32.
1 .. 6U
1 .. 111
' .. 1'"
, .. 30'
l00.2S'
99.918
'5.45'
ts .. UI
'4 .. 714
9 .. 86)
leU.".
100.142
100 .. 5.1
, ..... ottO
nOG
"G
'.:T
'<
!II
(')
'.:T
III
:I
:ID
,
III
:'"
III
<
...
... Gg
39QG
.-ODO
......
51 .. 219
5.'51
' .. )51
" .. n
' .174
' .. 311
Hell)
5 .. .548
5.J~1
.....
.....
nlIO
"0.
00
......
......
G.. QOC
H .. SIl
5., .1,
'''''11
, ....U-
5J..407
!liJ.52e
2i.1'''
22 ..
0 .. 000
0 .. 000
0.000
'1 .. 9,5,
SL16"
5 .. 419
5 .. SSO
5.515
" .. 0.0
".Aft
5 .. 6.24
" .. 4J.Z
5 .. l'11
5.... "
....
no
... U
I .. U'
1.-
,,,, . .0
M ..' . '
D .. M'
.........
"'U.
".179
54.201
54.114
M.Ul
M .. !!!:),'
"",6'"
, ... 711
!MeIU
....a,
54.U.
.....,
Hoi"
6.11Z
..Ul
6.0Ia6
.... 62.
..<161
O6.3IOl
....U
...
sa.Ul
, ..zn
.1'.
'''IZ'>
2.1....au
U.fill'
2 ....11
2s..Ul'
2'.. "1
26.HZ
2"'1'31
21'..J8.
21d .J
2 . . . .1
29 57
Z'''U
. .a16
Mo ...'
N.4oU
J.1.&U
Dec:. 31, 1976
................
0 .. 100
......
......
.....
0 0
0.000
G.. ooO
0._
1.1.1.0 '
27260.89
1713.0B
27414,89
2216.52
27580.41
3409.92
27943.54
29668.92
13521.35
2806$.09
29888. SO
14728.85
26213.00
32518.38
11
29320.78
Co.
29500.69
)10
-12 .. M5
16017,32
28578.05
53Q13.59
421<
57895.61
707
60 .. 212
56 .. 19
53.).9.
50 .. 011
-10 .. ' "
1t6.6S.
4.J..JU
-6.'13
-5 .. 5'9
-'*-117
31 .. 10.
)4 .. 066
-4 .. 26.
-leU]
-] .. 2.31
-2.
-Z .. UG
-Z.01.&.
-1 .. 672
ltO.uo
ZS .. Q50
66 .. .114
U.259
10 ...H9
1 .. 453
4 .. 510
11
-9."
-I.U5
-7.211
7"
-.1 .. 360
-1.011
-0 .. 10.
-0.. 562
-o .. ,u)
-I
::I:
m
:D
He&t of forma'tion
The hea't of fOI"lDdt.ion for Ni(g) is obtained by an anlysis of 'the vapor pressUNlo data of Morris et a1. (!).
8.
3:
298
:: 99.3311.23 k~al/mol (2nd law) and 98.54'-:0.12 kcal/mol (:lrd law).
o(')
In this study
gas-transport method was used to measure vapor pressures (15 points) ovel.'" liquid nickel in the range 18l1i-1895 K.
vaporiz.at:ion process, we obtain 6Hv
For this
::I:
The entropy
3:
diffet'ence (2nd law-3rd l4W) is only -0.04.10.7 gibbs/rnol which suggest.s good consistency between QUI' adopted functions and the
vapor pressure data. Using the 31"d law lIHv o value and AHf
'Ni.t) :: 4.78 }cedl/m.ol (~). we calculo.'!ltc and adopt
29S
102.8 kca.l/mol. [This is the same value chosen by Hultgren ct d1. (~) and Han and P..mkra'tz (~).
Thus we maint'di."l
s.i.mil;;a.rity with the most recen't 't",bula'tions.]
Using mass spectr-ometric intensity data, Farber a.od Srivas'tava (~) obtained a 2nd law heat: of sublimation of 99.4 kcallmol
a't an average tempeI"ature of l653K and a 2nd law heat of va.porization of 92.2 kcallmo1 at an avcJ'i!lge temperature of 1663 K.
Using auxilia.ry data. (~), we calculate t.Hf
(Ni,g) :; 102.1 kca1/mo1 aoo 99.6 kcal/mol I'espective1y.
29B
measured vapor pressures over' Ni (28 points in the range 1277-1658 K), using the Langmuir technique.
Rutner and Haury (~)

Their r'esults yield a
second law AHf'299 value of l07.0.ts.a kC<ll/mol and a. third law .oHf
value of 103.2!.4.0 kcal/mol, The drift is -2.5~3,9
29B
gibbs/mol.
In addition Rutner dnd Haury (E) detel"Jll.ined the best v-a1ues of the healt of sublima.tion and vaporiza'tion and the
parameters in a vapor pressure equation by statistically weighting nine sets of data.
0.000
a.GQG
o.OOG
0 .. .000
0 .. 000
0.000
0.000
0 .. 000
0...0'120'
0.1000
0 .. 1200

The electronic energy levels and quantum weights are obtained from /1oo::'e
0 .. 000
)10
'TI
252
.3 ...... '
Al'though the results of 'this statistical
treatment lea.d to heats of fo:rm.a.tion for Nitg) consistent with the adopted value, the I'Csults are not: consistent: with 'the
melting data.
Other vapor pressul"'1!! studies are discussed by Hultgren et al.
n
)10
r-
i!!Ill
rm
!P
.....
CO
CD
(~).
P\)
<:~)
and Roth
(~).
U)
c:
The levels above 30000 c;n-l
and their re.spective quantum weights are average values calculated from those given by Moore (.?) and Roth
(.!2.).
The tabulated
"a
"a
0.000
0.000
0 .. 000
o.. GOC
entropy values agree within 0.001 gibbs/mol with the recent tabulation by Hul'tgrer. et a1. (~) i!lnd Mah and ?a.nkt'atz f).
0 .. 000
0.0100
0 ... 000
0 .. 000
0..000
It is not expected that 5 298 would be! ~ffec'ted by these

states, but that in the ra.nge 3000-6000K. an error of 0.2-0.3 gibbs/m.ol m.ight result. In our present 'tabulation. the levels
1
above 20000 cm- contribute 0.0005 gibbs/m.o1 at 3000 K and 0.15 gibbs/m.ol at 6000 K to t.he entropy.
3:
0 .. 000
0 .. 000
0.000
0 .. 000
Refer>ences
L
J. P. Morris, G. R. Zellars, S. L. Payne, and R. L. Kipp, U,S. Bur. Mines RI5364, 1957 .
-I
0 .. 000
2.
3.
...... ......
0 .. 000
1332.15
340
0 .. 000
0.000
0 .. 000
21.201.1
NI
1 2.0 keal/mol
29832 .81
29481.02
1<35
0.0012
0.000
20..64'
Zo.Ul
13
49036.61
O.. OOQ
5:1.. 212
u.oz.
1'.516
26665.90
433S6.12
D.DOD
53 .. 15+
s,.,n
0 .. 000
0 .. 000
1 .. 000
,a..,U
"oU'
.... . - ......
,u,. ......
,....
....5'0.
<00
5!i00
lie'"
,9.. 050
......
1'1.9.a
H .. 120
5...62
noo
Sl.6U
llJ."'
'2 .. a90
... 510
....00
.1........0
25753.56
28569.21
ll .. OU
l ' .. O)'
5.2...165
52.311
52.....7
&i
28542.11
2ot.019
19 .. 124
51 .. '101
' .... 044
......."" ,."'..
.....
....
'1"
.. 200
57
"
51'.....
04-'
2.0 kcallmol
29G8<1.lOB
79
8i9.81
20~.
--Z9.519
-24 .. 211
-lOolJi,l
-U .. I.J7
liSg-----~----n:~t-~--it::J------t::n~------'t:-:~-------t!~------~8!~ig
1500
56.71
29013.23
22102.35
15609. as
'94.. .)]'
'1J .. fl9
" .. 300\
-1
i~
&i
15734.02
'Il .. 51S
'U .. 1 .o\>
92 .. 10.
92.4.20
9l .. 031
91 .. 640
91 .. 241
'G.IS!
-1
f.i~
-, ......,
J..t.D6l
12.... 0.1
13 .. 14.
13.699
14.22'1
A4.1'.1
IIi
la.HZ
61 .. 101
10.4U
iO.964
u. .. Sl1
i~
.....K.
99.. 151
1.13,
n .. 5U
"GI'
102.313
2 .. 13.2
:'!:
102.&.
4,.116
5.432
5'..
... "'.
AHf'O '" 102.3
6Hf296.15 '" 102.
-1
101.113
tOl.lll
"",-6)5
5.414
5.39.
5 ..
5 .. loU
212
56 .. 401
" .. 591
aliI"
-!.u!
-0..541
0.0'00
n.ns
,e
.......g
....OM
" .....0
50.1U
50.)33
M ..
54 .. 152
5.414
8"-11"...
INFUUU:
,St."0
n.,n
5.526
s..4U
.... ..-
""00
GFW-58.71
........... - - -
..... .....
T,""
Ground State Configuration 3 r Ii
:: 1.13.52 .!: 0.02 gibbs/nto1

298 15
NI
GFW
(IDEAL GAS)
NICKEL, MONATOMIC (Hi)
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
......
0.000
......
...............0.000
O.ODO
0.000
.....
are predicted levels which have not be.en observed and/or classified.
G.GOO
19711, pp 731-7IfL
R. Hultgren et al.. "Selected Values of the Thermodynamic Properties of 'the Elements," American Society for Me'tals,
0 ..00,
S.
6.
}{etals Park, Ohio, 1973.

A. D. H.&h and L. B. Pa..nkrat%:. U.S. Bur. Mines Bull. 668, 1975.
:e. Rutne.r and G. L. Haury. AFKL-TR-72-2179 May, 1973; J. Chem. Eng. Data ,li. 19 (1914).
....0.
7.
9.
C. E. Moore~ U.S. Nat!. BtU". Std . eire 1167, 19119

C. Roth, J. Reaearch, Nat!. Bur. Std. 71OA, 715 (1970).
0,,100
.......
......
......
r-
m
m
JA,NAF Thermochemical Tables: Ni(.t) and NiCe), 12-31-76.

M. Farber and R. D. Sriva.stava, in Analy1:ic.",l C4lorimetry, Vol. 3, ed., R. S. Port:er and J. F. Johnson, Plenum Press,
4.
0 .. 000
..."".
There
NI
...
CO
.....
Co)
..
CD
.....
1:11
r
D
GFW :;: 90.77
(CRYSTAL)
NICKEL MONO SULFIDE (NiS)
:')
:r
II
ii
D
MO"OSULFIDE
(CRYSTAL)
!to
~
Cpo
..
.00
000
U.2aO
12.070
12 .. b80
6000
100
8Dij
<
!='
....
lID
GO
N
0
0
,0.
jJi)
LelJi)
U .. 220
[ j .. iu6
13 .. 110
1,., .. 391)
is.Ole
(NIS)
S"
Jr'-H.,..
ikal/mol
MIl"
0 .. 000
3 .. 013
$ .. ,,\5"-
,(NFUfUE
.U.... l
11 ... 5.
12.... 5
-Z.D.U
-1 .. a.1
-1.0"0
0 .. 000
-20.&26
-20 .. 92'9
-20.913
-21.000
-20.'2'
-20 .. 1.Z
-lO.Sn
12.. ,.5
H.7)!
16.093
12 .. 666
u..U8
U .. 991
O.. OZl
1 .. 1.90
.l .. 421
-21.000
-,ZI. .. SU
-2.i. .. Hl
is .. ,!;)
21.. 2.1.4
2S .. 5H
15.. 00&
16 .. .205
11.. 493
11 .. 485
19 .. 19'
3,12",
6 .. 575
7.912
'5.J1 7
10.790
-22'33"
-l1 .. 079
-11t.30s
-34.0&6
-lJ.IIU
27.383
2.9 .. 0.)7
}0.S&8
-(CO-Ho...)rr
-u ~n
1131)
,,110
15 .. 150
.1.6 .. 4,.30
l2 .. 051
33.456
20 .. '''6
21 .. 139
U .. 3.11
.n.940
l'-DO
15Da
11 .. 19Q
1 a.., oIi.70
lit .. 09!
:n .. ~2
.u .. 61!19
24> .. 5!UI
A.'7..362
19 .. 175
-31 .. 740
aQa
19 ...Ua
111)0
19 .. 830
.i8 .. 555
:39.. 131
.25 .. l95
2o .. 2Q4
.21.05.
ZJ.QOS
-.H .. U'
-.10.590
-33.1.2'
<loGI"
LooK.
6.Hf298.l5 :;: _21.0 .1 1.5 ked/mol

lIHtO
1. SI<
0.1 kcal/mol
It.Hm0 :: 7.20
.t
0.7 keallmol
Heat of Formation
Rosenqvist (]) studied the sulfur vapor pressure above solid nickel sulfid~s using the H /H S equilibrium.
2
S
I
Combining his
data for several equilibria we c-alculate second and third law values of IlHfZ98 [or- NiS(c) to be _20.5tO.7 kcallmol and
-20 .. )72
INfIlUIE
~S .. )H
ll..Ul
"' .. 933
-20
-20 .. 131
-19 .. lL9
.3"
14.. U8
-19.2:il
-18.119
-19.10.
-11 .. 8h
-16.10B
1,005
5 .. 1 .1
5 .. 383
1t .. J4tS
3 .. 520
J.0 .. '99
8 .. "9
-.1.<\ .. 3S,,"
-1l .. D.29
" .. IS"
2..)00
-'hoi:: 18
-1.657
1 .. 4,..
l .. Ub
-6.0.1
0 .. 1.:9
0 .. 581
-.-.-Ii.----IJ;11C----.~-fn----2l!;7lIS------TS;.n----:n:)11,_------=fO;US------T.Uf
-jZ.2~'
.
::: 12.67 .t 0.1 gibbs/mol
290 15
::. 652 j: 3 K
t
Tm ::. 1249 .t 3 K
GFW=90.77
~---&ibbs/mol----
T,"K
0..000
S .. S~
9.110
11.260
......~
oHf; :;: -20.8 1 1.5 kcallmo1
NICKEL
-t. . S16
-22.5.13.5 kcal/mol, respectively.
The stoichiometry of NiS varies from at least NiS .98 to NiSI-OS and AI'iya er <!II. {~)
investigated t.Hfis8 in this composition range by calorimetric methods.
These authors found ll.Hf
298
:: _20,3iO.6 kcal/mol [or
stoichiometric NiS with an ill-defined trend toward more exot:hert'lic values at higher sulfur content.
neR.!l.nter and Breckpot (1)
obt:ained a value of -20,OB kcal/lIlOl fo!" amorphous Ni.

kcal/mol for the saJ:\e matcri",l based on
/!I,
S from an enthalpomet:ric titration.

We calculate t.Hf'298 :: -21.3
98
third law analysis of DeRanter and Breckpot's emf da"ta (3).
In view of the rather large uncertainties and variations due to st:oichiometry we choose to ad~pt the a.vet'age of the five
:::. -21.0.11.5 l<::cal/mol.
This value is somewhAt less negative than values of -22.1 and -22.5 kcal/mol
values above, AHi
298
adopted by Hdh and Pankrantz
(~)
and Mills
(~).
resp.ctively.

The low temperature heat capacity da.ta (52-296 K) are taken from Weller and Kelley ().
NiSl.03 were measured by Conard et AI.
(2,) via drop calorimetry.
High temperature enthalpies of
We have joined these v.'!!lues smoothly with the low
telT,pe!'d1:ur'e Cpo measurements of Weller and Kelley to derive the Cpo values from 198-652 K.
Values of Cpo ahove the transition
3r'e also taken from our analysis of Conard's ct al. enthalpy d.ata, disregarding the points above lQDO l< to avoid pt'oblems due
to incongr'uent melting.
Values above 1000 K are extrapolated.
(")
Phase Ddta
Both the low (B) and high (n) temperature polymorphs of NiS dissolve excess sulfur to form solid solutions.
The B phase
shows a limited range of homogeneity but the a. phase shows a broad limit !!'Xtending to approximately NiS 1 . 10 (~).
The a phase
However the sulfur-poor limit of 'this phase has the stoichiometric:
is normally designated o:-Nil_xS to emphar.;izc this fea.ture.
composition to at: least 873 K; at 1070 K the deviation from stoiChiometry is ltlSS than 0,05 weight percent nickel (~.J.
Above
Transi tion Data

We adopt 6521.3
l(
dnd solid er.-Nil_xS (.i).
-I
Thus, NiS melts incongruently.
as the transition temperature of stoichiometric NiS from rhombohedral (8) to hexagonal (u) form based on
the phase diagram of Kullcrud and Yund (~).

of the material (~.>.
The temperatuC'e of this transition is very dependent on the exact stoiChiometry
The transition heat has been measuN:!d via a DTA technique by Conard et a1.
of 1.54.t0.l kcallmoL
(2,) and we "copt their value
This is considerably higher than an older value of 0.63 kcallmol measured by Biltz et al,
0.
(i,
Mah and Pankr>antz (~) estimated 0.7 kcal/mol.
should he much more accurate due to the calibrat.i.on technique used.

transition heat cannot be measured by drop cd1orirnett'y since the
~) but
This
form does not: revert to the S form on cooling.
Mel tins Data

As stated "Dove stoichiometric NiS will begin. to form a liquid at 1079 K.
is complete at 12i.J9 K (,!!,).
The conversion to stoichiometric liquid NiS
We adopt the latter as the melting point of NiS with an uncertainity estimated to be :!:3 K.
The
adop'ted heat of melting, AH.m = 7.20:!:O.7 kcallrnol, is from our analysis of the high temperature enthalpy data of Cond!"d et al.
(2,).
This v(!luc comp4'::"es favorably with estima'ted values of 7. r.. dnd 7.0 kcal/mol due to Nagamori and It:1gra."'1am (~) and Hah
and P.mkrant::r. (::).
References
Dec.
H. 1976
(London),
~,
1.
T. Rosenqvist. J, Iron Steel Ins't.
2.
S. Ii. Ar-iya, M. P. Morozova, L. A. Pavlinova, and V.
3.
C. DeRanter and R. Breckpo't, Bull. Soc. Chim. Belg.
37 (195!l).
4.
5.
A. D. Mah a.nd L. l:L Pa.nkrantz, U.S. Bur. Mines Bull. 669, 1976.
K. C. Mills. "Thet';nodynamic Dat.a for Inorganic Sulphides. Selenides, and Tellurides." Bu'tterworths. London. 1974.
6.
W. W. Weller and K. K. Kelley, U.S. Bur. Hines RI 5511, 1964,
L. Ponomarevl!!, Rl:ss. J. ?hys. Chern. ~, 135b (1971),

~,
503 (1969),
7.
B. R. Cona.rd, R. Sridhar, and J. S. Warner, paper presented at the 106th AIM!: meeting, March, 1977,
B.
G. KulleI'ud and R. A. Yund., J. Petrol. ~, 126 (1962).
9.
W. Biltz. F. Weibke, P. Ehrlich, and K. Meisel, Z. Anorg. Chern.
10.
M. Nagamori and
t.
R. Ingraham, He't. Trans.
1:,
~.
275 (1936).
1821 (970),
NI S
m
m
,.
1079 K the deviation of the SUlfur-poor limit from stoichiometry increases moPe rapidly a.nd a material of stoichiometry NiS
.. ill exist as an equilibriwn mixture of liquid NiyS
::I:
NICKEL HONOSULFIDE OUS)
fllCKEL
MONOSULFIDE
( N IS)
NI S
GFW=90.77
(LIQUID)
(LIQUID)
S29S.15 ,. 17.31 .t 0.3 gibbs/mol

"l'm :; 1249 :1 3 K
GFW '" 90.77
loHfhs .1S = -14.9
:t 3 Kcalllnol
AMmO :; 7.20 J: 0.7 kca1/mol
Td :: (2350 .t 200) K
HIS
Heat of FOl"me:tion
~~--zibbs/mol~~-_
T. "K
kcalimol
Cpo
S"
-(Go-U.... )/T
11.260
U..aU
11.3Il't
0..000
"'U.9U
-U.690
U.501
11.Z10
lZ.OlD
11.311
11 .. 31'"
17 .. 1'"
1 ..... 5
0 .. 021
1 .. 190
Z.. ~.2'
-U.'I32
-15.S15
-15 ... 924-
-15.6"
-U.9U
-15.915
11 .. 0\3.1
lO.H1
19 ..6S6
3 .. 7.a4
-16.2'"
-15.011
-15.952
5.IJ.O
If'-H". .
MIl"
aGr
LogKp
yields l'lHf~9S :; -1~.4.t0.i.l and -lS.1:!:O.4 kc.al. respectively.
10.
20.
4::9B
10.
U O
U.UO
13.010
,I.]. 'He
18.)50
1000
18.. .3S&
UGO
L8..,350
hOD
11 .'150
1400
lSaO
11.350
~~~9_____~I!~~~~
aoo
18 .. :no
1100
UOg
18.150
18 .. :no
18. 350
1900
'8 .. 350
,000
U .. :UO
2100
UOO
1.8 .. 350
186)50
23.. 501
Z!S.162
30.. 20\1
,j2 .. 0Jl
31.812
.n.e05
6~57S
20..854
U .. A.U
1.9J.2
noOn?
9.4'1
-,U.IS.
-15 .. 96~
-u.n.
-UhDU
6.913
44.741
. 9."
3.SI'
3.219
U .. )16
-2l.12Z
IT.S54
25..59.
13.. 151
-26.609
-13.513
Z.685
40.619
21.. 610
U ....21
-25."'31
-11.231
21".53
43 .. 245
.l'.. SI4
11 .. 656
'"'0.....91
-24 .. 41',
-2.... 156
-10 .. 160
1.UII
1 .. 5$6
-9 .. .1.2'
... :UO
-H.7JO
____ ~,..!' J~_~ ____ ~'!.~~ ______ J..:'_.._9_~~ ____-:iti9U'~ ___ m_-..u..,,-~~i ______ l,Z~jt
u.. n,
",,"29
4S .. h4:::
46.591
41 .. 513
48 .. 5" ..
49 .. 419
SO .. Z1.iI
51 .. 019
2,,00
18 .. 350
51 .. 170
loSOU
18.150
52"",,9
lr.DIJ
211.10
l800
,,900
JODO
u .. no
22~l2.
-23> .. 84.
-8 .. U8
1 .. 110
.24.. "61
26.996
-.U .. n6
27.. 131
.i.3.694
2' ....
-2,.09'
-7 .. 16.&
-6.05.0
-<!t .. 8;;:1
0 .. 5"
34 .. U'
':'S.AlO
35.791
36 .. 451
:n"OIZ
31 .. 501
-25 .... 5
:33,,336
-25 .. 192
35 .. 111
.H .. Og6>
-2"'.740
-24 .. l81
-2:,.8)6
42 .. 5U,
44.. 346
4 .1.11
U6)50
5S.J4Z
La..3S0
55.. '964
..UOO
3200
.1. ... 350
.nao
18.350
.1.8 .. 150
5 ... 56.
51'.. 1.9
40 .. "5
40.. 991
501 .. 71.)
41 .. 495
nOD
18.350
5 2.1
41 .. 910
5..1 .. 33'9
S..031
546698
-2.1 .. 001
-2... 552
38 .. 141
40 .. 676
48.. 016
... 851
51 .....
" .. 5.2:1
n .. 356
-.23 .. 3"
-22.934
-Z2.U4
-22.0"
-ZleSIS
-21 .. U5
-110.753
-109.9139
-1.09.0
-3.170
-2 .. 066
-1.580
-O .. SUi
uncertainty.
respectivel.y.
Both studies qualitatively show good agreement with Nagamol'i at overlapping tll!lmperatures (3).
The heat capacity of liquid NiS above
of Conard et al. (.::).
8..'1
assumed glass 'transi'tion at 860 K is taken from our ana.lysis of the enthalpy data
This value has a fairly high Wlcer'tainty because of the limited temperature range of the data (35 K).
I t is in r'!!'asonable agreement with the estimated Cpo
= 17 gibbs/mol of Mah and Pankrantz (~).
O.4t!l
0 .. 2JI
0 .. 157
0 .. 049
m
::D
!iii:
Refer to NiS(c) table.
:J:
Decornposi tion Dat.'!
The free energy deta indicates that NiS(.t} will decompose to the elements, NiO.) -+ 1I2S {g) .'!t a temperature of
2
In view of the uncertainty in the fre~ energy data. computdtion of the exa.ct zero point does not seem justified.
!iii:
2350~200 K.
-0,,13.
-o .. ou
2 .. 557
-0 .. 445
-0 .. 2'1
-0 .. 35)
Refet'ences.
'- .. 5U.
5 .. "'7",
-D.U2
6 ... 1.
-0 .. 461
7 .. 3U
'.4109
-0.511
U .. UO
-0 .. 64]
-0 .. &11
16 .. 868
-1.0.4
(2.)
!,
M. Naga.mori and T. R. Ingraha.m, Met. Trans.
2.
G, A. Heyer, J. S. Warner, Y. K. Rao, and H. H. Kellogg, Met'. Trans. ~, 229 0975}.

T. Rosengvist, J. Iron Steel Inst. (London) 176, 37 (1954).
4.
5.
6.
,..or
intersect /:it 299QtZOO K, i1. seems clear that decomposition will oceuC'
1.
J.
."
-I
:J:
The heat capacity below the
glass transition is that of the crystal. The value of S'296 is calculated from that of NiS(c} by adding l1Hmo/Tm and the
entropy difference (51249-5298) betw~en the crystal and liquid.
0 .. 92:1
0 .. 115
,..c..
,..
Z
Heat Capacity and Ent:ropx
1.550
3 .. 545
However Meyer's
data is presented graphically only and Rosenqvist's data Covers only compositions near Ni S (.t) And is not of high enough
3 2
quality 'to extl'apolat:e to the proper composition.
Since the free energy data for NiS(O and NiS(g)

rather than boiling.
O.. S,,!!>
These values agr-ee wi'th the adoptll!ld value within the estimated
Meyer at <11. (~) and Rosenqvis't (l) conducted. silnilar vapor pressure s'tudies at higher and lower 'temperatures,
Melting Data
30..41.
-M .. 110
lZ .. U9
32.'35
ll' .. 6o,,<It
38 .. 28.
38.'isl
39.411
39.. 5159
U.1SO
18 .. ]50
-.za .. "37
1.0699
2 ... 419
u.no
Hao
The adopted value of 4Hf 298 is calculated from that of NiS(c) by adding AH~ and the enthalpy differenc:e (Hh49- H 29S)
between the crystal and liquid. Our second and third la.w <'!.nalyses of Nagamori and Ingrah/ilIl's (!) sulfur v'!por pressure data
la2l (1970).
m
r
m
jn
.....
B. R. Conard, R. Sridhar, and J. S. W~rner, p4per presented at the l06th AINE meeting, March, 1977.
D. Mall and L. B. ?.snkr<mtz, U.S. Bur. Mines Bull. 56B, 1976.
JANAf Thermochemical Tables: NiS{g), 12-31-76.
A.
U)
CO
N
(I)
c:
-a
-a
"
::r
'<
!II
r
m
!iii:
m
o
::r
(11
13
-I
:zI
(11
:""
:i?
,;;
....~
...
z
Dec. 31, 1976
NI S
....
U)
.....
=
I\)
0'1
:..
....
CI:)
0)
,
ii
:D
1l
~
....
....
z
NICKE:L HONOSULFIDE CNiS)
GF'W ::; 90.77
(IDEAL GAS)
DO '"
NICKEL
MONOSULFIDE
( IDE. L
GAS)
..
T. 'X
...
~---,---~
Cpo
S"
-(C- ......J(T
".00
1 ... 0 .
2.0
1 ... 611
zo.
JQ.
1 .. 2)4
1000
HOD
AZga
nOD
.. 0\00
a.ooo
'n.uo
.iI: .. QU
60 .. 212
15 .. 419
11.095
f'.HO
71 .. 1$9
iNfiNITE
-171'.231
-1.J.461
-SZ .. 6J'l
'0.,272
60 .. 601
0.015
0 .....
1.161
. . .. 518
n .. J"l6
67 .. iOI.
13... 767
63.084
'3 .. 051
s.... ou.
82 .. 42:2
S5.016
-11.191
47.&00
-.5.214
-1311'.5
-U.559
-'1.1"4
.5.41.
46.099
9."9
. ' .. 419
IS. GiG
15 .. 425
12. .. 198
l:f.,Z64
14.05.
74.1'9.3
15.<U5
9.'"5
'.'IIlO
LoaKp
0.000
61 .. '72
.2.721
,.,'"
Acr
60.271.
66 .. 461
61.9,.,
''11.240
lO .. 4ti
11.450
'.'.to
Aiit'
63.456
64..J.6 ..
.......2
66.611
67.234
61.. 161
85.419
2.6'9)
J.6!U
6.621
.... U6
' loS
.... 6.)1
U .. '53
66.J'l1'
17.119
69.619
J'O.OS9
9.Ml
9.6l1
9 09
9.'95
19 .. 201
19.611
.0.001\0
'O .. "lI
110 .. '50
71.4.22.
1J .. 5&l
71 .. '2&
, ... 1 .."
19.353
2o.JU
,11 .. 275
.....
80.114
'1.175
72.2631
12.51.
12... "
.lj.l,1.
,. ... .A03
: .... 1 ...
9 .. 55.
'l.J.I"j
711 ... 496
26.040
'7.IU'
57",246
56.11.6-
U.lIZ
0.093
U.3171
13 .. '55
740... 05.
1'-32.
7 ..... 590
14 .....5
21.015
21.910
21.'25
2'0
30.11.
U.92S
M.Ull
15 .. 0'_
.11 .. 7112
l'1li.""2
540 ... 91
l!5 .. ,U
3Z.7.9
.JJ.l06
lS.IOA
16.. 02'
'5.6.2)
~OOO
JUG
~",og
noo
.noo
1500
,J.OO
11QO
JlOO
)900
.. 000
UOO
4200
UOO
....110
4500
4600
'HOO
.100
900
>D
SlOO
SZOO
5,JOO
.....w.
9.55&
9 .. 551
'.'52
9.,"
'.5'1
9.56)
... S
' .. 57.
'I.,.
..
'.'9)
..... 9.1...
15.U,
lI
13.534
A4.5ll
-2.290
-Z .. Q04
-l.74S
-1 .. 509

identict!ll to those of the Nil+- ion
(~) following the procedure of Brewer and Rosenblatt: (~.> for the transition metal
.l.4 .. 79:f
-A .!:9l
As s'tated by Brewer and Rosenblatt
(..>' this procedure usually overestimates the contribution of electronic states.
".63'
.0 .. 2U
59.199
59.31&
51.'55
22.U"
51 .. 5.10
25.1~
"" .. 386
112
-* ..
-M .. 1
"'34 .. 1141-
-34.222
--".ZH
.....
-~.Z'5
-M .. 2
-Md70
)"
-) 40.
U .. OU
H .. 29.J
-1",09'
-o.,,u
'.J6'
1 .. 151'
-0.7+7
-G ... S9l
6 .. '6.1.
-0.. 449
....! .. ,"
968
J'
-O .. S..lO
References
1.
2..
T. C. DeVore and H.
s.
C. E. MOON:, U. S. Nat. Bur. Std . Circ . 1.167, Vol. 2, 19$2.
6.
L. Brewer and G. H.. Rosenblatt,

New York, 1969.
7.
R, F. Barrow and C. Cousins in, "Advances in High Temper<1.ture Chemistry," L. Eyring, ed., Vol. 4, Academic Press, New YOI'k.
1971.
41."'1
4tLJ.,
-:M.TOI}
-M.l!5'
2:I.ua
n .. on
1'1'.&41.
11.0)2
-".IU
24 .. 344
25.'S)
-0..985
"'.I..G20
-1.0J)
"'1 .. 0"
-1 .n.1
-M.929
-i4 ..
26 .. 164Zl .. 97S
-1 .. 116
-.15.05'
29.115
'.1'29
9.7,.,
"In
9.1'J2
9 .. '
9.4QO
' .. 'M
11.219
al .. 4,,'
11'.. 'M
.1 ....).
7.. 211
11.'"
11.',,,
""l.U
1 ......
........
..,....z
... cu.
.... 1.92
0.511
.... 701
......70
19.al4-
1.. )1.
I t .. 5<WI
"."M
-~."'1
"-lOZ
4t!5.Z73
-..)4 . . . .,
46.. Z"5
"1
47.U.
20 .. 129
21 .. 91)
41. 1M
4-' .1.18
50.14'
-s, .. uo
-J.5.. .2.06
.1.& .. 41.1
51 ...a.,z.
12.10.
5.J."1
-I' .. ZI'
- .U..J7I
54.014
".0,,.
"35 .. 565
3.Z1I1:tO
Mo.oU
)5.2"
J6 11 41l
31.101
-15 .....
-..' ....'0
)Q.4IOO
!.
3.
iL
n.6tt3
........
J. Drowart. A. Pattoret, and S. Smoes, Proc. Brit. Ceram. Soc. !. 67 (1967).

JANAf Therll!ochemical Tahles:
NHg,c), 12-31-76; S(c). 1(-31-65; 8(g), 6-30-71 .
-0.1'1"
-0 ..14'
n.Z19
n.UJ
-.M-.571
-M.6'5
oxideS .
-0 .. '19
16 11
--" .. 52.
4o.4k,JZ
1,.121
15 .. 922
l1 .. Az.;.
l'.,Ul
i'9 .. 5.n
::x::
The electronic st4teS are estimated to be
eStim:ted baSed on an oxide-sulfide correlation due to Barrow and ColJsins (2..), l'NiS :: 0,237 + 1.116 r'NiO' The value r NiO ::
1.54 A is taken from Brewer and Chandraskharaiah (~.>. The value of a is estimated a.ssuming a Morse potential function using
e
the expression given by Herzberg (2),
-0.. 511
-G ... ""
-0.. "",
A Birge-Sponer extrapolation of the

is not me<sningful since DeVore and Franzen (!!) used the reverse procedure 'to arrive at the
Nevertheless; it. appe<srs to be the best method ava.ilable. The uncertainty assigned to 5
is baSed mainly on 'the uncert:aintie~ in
298
this approxima.'tion since the presence of the sulfide ion will undoubtedly alter the electronic structure of the nickel ion ..
1
Levels above 50,000 cm- are not included since they have l! negligible effect: on "the thermodynamic properties. The vibrational
constants are "taken from l! study of the matrix- isolation spectrum by DeVore and Franzen (~). The rotat:ional constants are
I.U6
9.9,J2
11 .. 121
U .12.1
DO
(')
S .l.S&
6 ... 51
1 .. '''1
13 .. SZ,,"
Complications arise becauslI!i of btickground emission from the furnace.
No experiment41 information is available on the electronic structure of NiS.
-O ..
-0.211
-0 .. 142
-0 .. 4>01
-0.. 411
.....9A.
-M.4-46
-S,,,,""1
".51.3
31.5u
3'.505
Drowart. e't al. (1.) IJsed a modified l<nudsen cell and a mass spectrometric technique to study thll!i equilibrium NiS(g) .. Mn(g)
::: HnS(g) .. Ni{g).
Since they report no data we adopt their value of DO : : en.5.t3 . S kca1/rnol based on their third law analysis of
22.000
20 .. 112
L8.')60
16 .. sea
u.".n
'."'1'
9.7
9.1'15
.......
Hea:t of Formation
25 ... 122
2~ .. 851
"4
U, ... 455
,."'
9.6,. ....2'.
7 ' .
vibrational data to determine

reported value of wexe'
lB.... '
",.uo
" .. 2"
('J::
re "" [2.07]
absorption.
2i .. 6J..a-
7....'0
77 .. 012
.s. ...
-4.339
29 .. 59)
61 .. 865'l.4S9
.1 .. 0.8
.5 .. 629
. '.. 11A
G2
!r.!eXe :; 2,6 cm- 1

Q
::: [0 . 0011] cm- 1
-].80.
-;j.JSJ
-2.9'"
-2.606
31 .. '"
66 .. 364
1,1 ..
-6."~
. . . .61
......
9.~1
' .. 101
nog
...12."",.
u.zoz
544 cm- 1
-1
Be '" [0.191] em
-lA +'6
......
9 .. 6CO
"'u
9.'24
.... ....,.
.... ....,
UOG
u.n.
'"
this equilibrium. With auxiliary JANAf data (3..) 'this yields .o.Hf
:: 85.4-i4,O kcal/mol. 'I'Y'eve.di (~) studied "the absorption
298
specu.""UItI. of HiS and determined DO :: 101. 6 kcal/mo1 from the onset of cont.inuous absorption due to photodissoc~ation. This value
is likely to be too high in view of the experimental difficulties in determining the exact position of the onset of continuous
18 .. 2:11
dIIA.!!I2J
tal
-+ .. "4.
9 .. 6'95
'9.Sl'2
.s12
[17230.7]
-S2.ZU
-";' .. lU
-21.51"
-5.. "1iI
".le.L
.sse
[3J
[lJ
36 ... 1"'"
:U.96j
.'. :i"
.8.2"
6a,.lU
;u.oo
[5J
[16977 .S]
40.'"
38 ... 42S
11 .. 51411
71.Z62
HOO
liDO
Z900
[5J
till.OIe
1.'99
9."2
10..5112
16 .. 109
160 104
l'S0~
[2269.6J
[16661.6]
-1.5.)7
-1.<&10
,.15
9.1U
2"o0
[7J
4.::.,. .
9.llQ
9.116
2.if:OQ
dOO
[S]
[1360.7]
61.201
".9U
.1 .. 690
lIg0
lUG
'9.'"
&i
[OJ
1.6().j
&600
HOO
' 427
9.'5'
"40. 'I.n. , ....,
Iccallmol
6.60.
uoo
1900
lOOO
~.O
bHf'2sB.15 '" 85,4 1 !.a.0 kcal/mol
-1
'5 .. 7U
6J..ZoWl
AHf'O :: 85.4 1
i~
-o.U9
62 .. 166
'.9\-1
tr'-W...
Sl.5 .t 3.5 kcal/mol

5298.15 :: (60.3 :r: 2.0] gibbs/mol
-2.2(1]
-.1 .. 507
,".1.J
9.615
9.82:1
_....
77
.1.006
9 .. 1U
.0.322.
.NFINITE
67.160
"'44
8.1,,1
... ..
GFW=90
( N IS)
"0;'110
-0,.9&0
"'0.,"
H. Trevedi. ?roc. Acad. Sci. United Provinces Agra Oudh. India

r. Franzen, High Temp. Sci.. Z. 220 (l97S)..
B~wer
in~
3lf (1935).
"Advances in High TeJbperature Che..mistry," L. Eyring, ed., VoL 2. Academic Press,
and S. Chandl"'aSkharaiah, UCRr.-.a713 revised, June. 1960.
8.
L.
9.
G. Herzberg, "Spectra. of Diatomic Molecules," Second Edition, Van Nostrand. New York. 1950~ p. 108 ..
-1 .. H7
-1.20)
-1 ..230
-1.256
-I ..ll.I.
-1 .. 105
-1.129
-l .. J51
"'ldll
De.c. 31. 1976
NI S
~
m
,.......
(cnaTAL)
NICKEL DISULFIDE (N1$2)
NICKEL
(N I S 2 )
GfW-122.83
N I S2
DISULFIDE
(CRYSTAL)
T, Ii:
Sh8.15 '" [17.'2
-------~~------(G"-II"_1fI"
S"
Cp"
H"'-II"..
0
100
200
lO.
16 .. .s$O
17~200
11&200
De 000
0.,031
leH5
-MIl"
-31 .. 400
Z6~ 16~
11&200
11 .. 869
19 .. 141
18.377
29 .. 468
20 .. 599
5 .. 12:1
-3<\ .. 043
700
1.8 .. 873
22 .. 015
23 .. 521
7 .. 184
9 .. 096
-]4 .. S1.
21t~9l't
11 .. 051
-60 .. 113
1000
19 .. 369
19.60&5
20.361
32.338
34 .. 890
37 .. 200
H .. 319
26 .. 250
13 .. 069
-60 .. 14t5
3
400
SOC
.eo
16 .. 089
I. 1 .. 385
U ~881
17.304
22.231
3 .. 508
-3I .. 40D
4>Gf'
-Z9 .. 8"
-29 .. 839
-29 .. ,270
-28 .. 151
-21.290
-26 .. 071
-21 .. )61
-23 .. 176
-19 .. 024
lAs Kp
21 .. 8.0
21. .. 731
15 .. 992
12 .. )95
9 .. 940
23.331
23.831
24.329
49 .. 533
50 .. 963
52.339
33~I7Z
34 .. 177
26.118
28.537
-'S7 .. SH
-!)6 .. 99Q
3S~H8
30.945
-bO~50a
Mi1198.1S '" -31.'" :!: "'. (I kca.l/lSOl

ABBIO '" [15.7 .t '2.0] kcallaol" I
j(
lnvutisator(a)
Ariya. et d . (l)'a
Biltz. at a1. (2)b
b
Leegaard and Rosenqvist (.!)
Delafosse and Barret (!)c
Rosenqvht (~)c
DeRanter and BN:ckpot
8U11J3J4X'ize.d below.
Teap Range
NUlilber of
_ _o_K_ _
Data Points
500-723
673-873
(!y"
-46.3tO.4
equation
2.
298.15
Drift
gibbs/mol
,U1rA'298.15 kcal/1301
2nd Law
3rd La"
calorilH'tric
298.15
923-1033
673-873
S2
-119.2
-35.1
-0.8tO.4
-47.UO.I
-~8.
0.7
13.9
-S.US.9
-31.4
-2.9tO.2
-7.5;2:2.11
-11.O.lt:O.3
emfCAGiss :: -24.3)
Co.
".
-25.9
:z
8 .. 140
7 .. 416
' .. 628
i!l.reaction is NHe) + 2S(c) = NiS
5 .. 108
-0 .. 691
'9 .. 005
13 .. 04tl
-1 .. 158
-1 .. 583
".
(c)
."
breac'tion is 2Ni _ S(c) + S2{g) = 2NiS (c)

2
1 X
cre.elction is Hi1_xS(c) + H S(g) = NiS (c) + H (g)
2
2
2
" .. 158
HOO
20.tl57
",1.283
21 .. 528
15 .. 130
-59 .. 'M'9
-H .. 9U
2 .. 963
:l2_C_Q. ____ .fhl~~ ______\.j_&J_l'L ___ ~..!.!2.?_______U't.~;:S;L ___ ::""..!")}_, _____ ':!9~~H _______t ..._tt~
DOO
2l.8It'i
1i"~848
29 .. Q2",
19.400
-59~Q67
-6 .. 795
1 .. U'2
1400
22.345
Iti!t.ItSS
:31 .. 0"9
21e610
-58 .. 581
-2.793
0 .. 4}6
1500
22~6'tl
1t6.043
J2~131
23 .. 8&'9
-'8 .. 081
1.111
-0 .. 171
1600
1100
1800
GFW 122.83
2.0) ,iboa/aol
Heat: of Formation
Our analYl!lia of equilibriWD. data. involving NiS b
2
-12 .. sn
-3) .. 359
-61~D50
T. " 1280 .t 5
The studies due to Delafosse and Barret (!:!.) and Rosenqvh:t
(~)
show poor agreement between second and third law values of toHrO
a8 well oilS .s. large 'third law drift ftnd are not considered further.
Kullerud and Yund (:U mention that a coating of NiS (c)
2
often forms on Nil_xS(c) and it seems possible that this may lead to a slow establishl:!.ent of equilibrium in this aystem..
DeRanter and Breckpot (!) state that thll!!ir results may be biased for NiS 2 (c) since it is a lumiconductor and this EL!ky interfere
in emf measurements. Consequently their results are not considered further. Third law resulta of Biltz et 111.1. (1,> and
r-
are tholle of Winterberger and Bonnerot (1&) at low tellperature (5-10 lO.
2
Consequently the heat capacity is estimated via the following procedure. The value at 298.15 l< is eGt~ted assuming the same
contribution per gram-atom as in HiS and Ni 3 S:.! (!) yielding Cp29S " 16.138 gibbs/aol. The temperature depende.I.ce is estimated
3
using muhod A of KubucheW'8ki et a1. (ll). This yields Cpo " lS.Il-Ol + 4.960 x 10- T.
Second law analyse!:s of equilibrium. .data of Lsegaard and Roaenqvist (.:!.> and Biltz et al. C.!> combined with auxiliary
JAMAF d41:a (!) yield 8 298 :; 16.9S and 17.60 gibbs/mol respectively. We. adopt the average of 'these yalues~ 17.2 gibbs/mol.
with an uncertainty e!:sti.m.l!lted to be :1:2 gibbs/moL Similar analYlllelll of studies of Delafollse and Barret (!:!.) and
Rosenqviat (!.) give values of 13.10 and 29.96 gibbs/mol respectively, but as mentioned abOVe!: these studieo do not appear to
be reliable since equilibrium may not have been established. A value of 19.10 gibbS/IDOl is ob1:ained aS8U11ling the spe
contribQtion per graIll-atom as in NiS and Ni 3 S 2 (!). This is somewhat higher than the adopte!:d value but this JDay be reasonable
since 'the crystal symmetry of Ni8 2 is highar (cubic) than that of HiS and Ni 3 S 2 (hexagonal) (1.).
Kelting Data
The melting point of NiS {c) is taken from the phase 8tudy by Kullerud and Yund (2.). The heat of melting of HiS ie
2
2
unknown and is estimate!:d as followo.
Lewis and Randall <g> point out that the SWIll of the entropy of 'transition(s) plus the
entropy of fusion is approximately constant, on a gru-atom basia, for compounda of similar structure.
III
11I
::u
II
1.
2.
3.
Il-.
~
::-
.......
z
Using HiS and NiaS2
as base compounds we calculate 'the above S\lIIl.fi to be II.OS and ~.13 gibbe/gr4JIA-atoa, respectively. Since NiS has 1"100 knewn
2
transition we use "the average value of 4.10 gibba/gram-l!I.tom to calculate bSm(NiS 2 ' ., 12.3 gibbs/mol which yie!:lde
Mim :; 15.7 kcal/mol with an eatimated uncertainty of .t2.0 kcal/mol.
" I
References
5.
6.
7.
KArch 31, 1977
::
10.
11.
12.
g
!I:

The only heat capacity aeaaurelllents on HiS
;
~
::D
!I:
::c:
Leegaard and Rose!:nquist (!) yield values of lIHf 298 ., -29.1H.S and -29.S:t1.1 kcal/mol respectively, when combined with
auxiliary JANAF data (~). These values are averaged with thE calorimetric value due to Ariy4. (1) of -35.1 xcal/mol to yield
the adopted value of _31.4 kc.al/mol. An uncertainty of :t1.4 keal/mol is assigned due IMinIy to the variation in stoichiometry
of one of the rM.etante. Ni1_xS. The adopted value comp.sres favorably with a value of -32.0 kcal/11lO1 obtained by Killa (!)
in a recent critical evaluation. It alao compares favera-bly with a value of -31.3 kC4.l/mol c4.1culated Assuming the B&lDe
cont:t"ibution per gram-aTom as in HiS and Hi 3 S 2 (!).
-t
m
::c:
<!)
all
r-
jn
....
IN
en
c:
"a
"a
rm
!I:
m
z:
-t
S2
S. H. Ariya, H. P. HOl"ozova, L. A. P4vlinova, and V. L. Ponomareva. Russ. J. Phys. Ch8Jll.. ~5. 1355 (1971).
W. Biltz, A. Voigt. and K. HeiBel. Z. Anerg. Chem. 228. 275 (1936).
T. Leegu.rd and T. Rosenqvist, Z. Anerg. Allgma.. Ch'iiD. 328, 291.i (964).
D. Delaiosse and P. Barret. Compt. Rendu 252, 88B {l961;'
T. Rosenqvist. J. Iron Steel lost. (I..ondeilJ'""176. 37 (l9SI.i).
G. DeRanter and R. Breckpot. BulL Soc. Ch..i.m:-!elg. 78, 503 (1969).
G. I(ullerud and R. A. Yund. J. Petrology 3. 12S (UsIY.
~~ ~~~r::~=;:~~~~: Da~I(f~~ ~~~;!~r~ ~~~~~Ide!~-;!i!~id:;~(~d ~~ii~I~!8~b~6~~!~;;~!:7t~ndon.
1974
M. Winterberger and J. Bonnerot, Colloq. Int. Centre Nat!. Rech. Sci. U5?, 369 (1967).
O. Xubaschewaki, E. L. Evans, and C. B. Alcock, "Metallurgical Thermochl!Ddstry." Pergamon. Oxford. 1967.
G. N. Lewis and H. Randall 4S revieed by K. S. Pitzer and L. Brewer. "Thermodynamics," second edition, McGraw-Hill.
Hew York, 1961. p. 51S.
"::....
....
.....
110
....
(0
,r..
J
~
......~
J
!IO
NICKEL DISULrlDI: (NiS 2 )
Sh,.15
NICKEL
DISULFIDE
(LIOUID)
1'. II:
N I S2
("1$2)
GFW-122.83
........- - -
-Co'- - r
-<VO-H"_IIT
--
JI"-W'...
AlIf"
I
ZO.
= (29.261) gibbs/lIDOl
Till
3'
1280 .t S K
Td
:It
unknown
GFW :: 122.93
(LIQUID)
AHf
198 15
= I~lS.91(l]
kcallmol
6H1110 .. [Hi.7 1 2.0] kealll101ff i
S2
l:Ieat of FOl'lll&tion
4GI"
LacK,
There are no exper:iJftental studies ot the heat of formation ot NiS (.t). Therefore 68'198 ill calculaU:d frotA that of
2
NiS 2 (c) q) by adding the heat of melting and the enthalpy difference (Hi280-Hi9S) for crystal and liquid.
l"
16 .. 810
,29 ... 2 .. '
Z9~261
0 .. 000
-u .. no
-17 .. 955
13 .. 1.1
...'0.
1.6 .. 81'
H.lIS
11 .. 811
2' .. :565
3ofI .. Z92
19 .. 261
29 .. 929
)1 .. 208
0 .. 031.
1 .. 145
3 .. SOl
-15 .. 910
-U .. OH
-.I. 7 .. 96'
-11~ 605
-11 .. 11198
I ) .. Oet
1 .. 260
Heat Capacity And EntroPY

The heat ~apacity is asaWilled to remain constant At 21.15 gibbs/mol (the. value for Ni5 (c) at the _lting point:) above an
2
as sUllIed glass transition point of 960 IC Below that temperature the crystal heat c:a.pacity (1) is anlJ,llif!d to be valid
The entropy of NiS (1.) at 298.15 is calculated from that of Ni5 (c) at the aame t4!lmpl!llra;l.It"e by adding the entropy of
2
2
melting and the entropy difference (Si280-S29S) for crystal and liquid.
41 .. 521
"'0
340 .. 1).6
5 .. 3:l1
-lt~Q:n
6 .. 934
!i .. 9:S,
Melting Data
" .. 951
lS .. 511
36 .. ,75
38 .. !U2
-11 .. '53
-1' .. 0&"
U~O'!f07
"~H .. '525
-18 .. '5"1
-15 .. 5'6
50 .. 110
4 .. 502
3 .... 0.
.0.
....
uoc
1.200
"OO
U .. J'J'l'
u .. ln
U .. :U'al
19 ..... '
;U .. 150
2l .. 1S0
21 .. no
21 .. ,,0
:sa .. 221t
"'" .. )".
49~Z61
51 .. 440
5) .. 513
55 .. 4011
57 .. 141'
HOG
1500
Zl~
750'
Zl .. 750
" .. 75.
.0 .. 25'9
1600
HOC
1800
ll .. 1S0
1l .. 750
21 .. 750
1111 .. '&!
6l .. 98Z
14 .. 225
]2 ..
'9 .. 601
ItO .. G'"
42 .. 0zti
4) .. 161
40\ .. 257
"".101
oft6 .. 10)
47 .. 265
-Ue.fI'
7 .. IM
--u .. s.o
9 .. 096
-45 .. 223
-4-4 .. 196
U .. 125
1.
U~JOJ
-44 .. Z16
:1.7 ....
19 .. 6'13
Zl .. U4I
l"~ 003
-U .. 1'5
-41 .. 124
-4l ... ' .
-42 .. ,,51
26 .. 178
21 .. :153
JO .. SZI
-u .. o.n
lo.as
-12 .. 101t
N9 .. tS)
2 .. 524
1. .. 794
-7 .. 041
- ... 26'
-l.!JiZl
1 .. 114
0 .. 666
OmZlJ
-42 .. 0Sl
1.190
-0 .. 163
-'U ..
3.180
6.121
-0 .. 816
'8"
-4S~4n
-O~4-"
See NiS (c) table.

2
Decomposition Data
Under standard conditions (1 atm. pre8sure) the use of auxiliary JANAf data Q) indicates that NiS2(1) will decom.pose
spontaneoualy to MiS(l) + 1I25 (g) at all temperatures above the norlllal melting point. This Appellt"fi to be at variance with
2
the phase diagram of Kullerud and "tund (~:> which indicates the presence: of a liquid of variable cOlllpodtion in the Ni-S
system from a stoichiometry lees: than Ni S to just above Ni5 at temperatures slightly above the melting point. However
3 Z
2
the 4uthon point out tbat this diagNBI doe. not refer to II! constant pre. sure system and give 4 short diacU8aion of the loss
of sulfur to the vapor from NiS (c). From th<e sealed tube experiments of (1) it does appear that NiS (1) will be stable under
2
2
ita own vapor preasUl"t in a sealed tube.
::z::
l:m
~
1. JAHAF Thel'1llOChemical Tables: NiS (c), 3-31-71; NiS(.t) , 12-31-76; S2(g), 12-31-6.5.
2
2. G. Kullerud and R. A. Yund, J. PetrologY!t 126 U5I62).
....
31-
Karch 11,
19n
NI S2
TRINICKEL DISULF!DI: (Ni S )

3 2
TRI"leKEl
DISULFIDE
(CRYSTAL)
GFW-240.25
(NI3S2)
(CRYSTAL)
GFW :: 240.25
6Hf O :; -51.2
NI3SZ
5298.15 " 32.00 .1 0.1 gibbs/mol

T t '" 829 .1 3 K
Tm :: 1062 .1 3 .K
T, "K
~---oIb"''''''---~
Cpo
S'
-(Gc-w. . )rr
-51 .. ,"'
-n.ft&.
-51.700
-St.Z19
-S.I..U1'
-SQ.H6
-50 .. 304
INifIHUE
AU.ll'
SS.4SZ
3 .... n
S,z.HIt
40 .. 591
4' .. 556
)2.000
0.0'2
2."5
6 .. 1.07
-'1.101
-Sl .. 9,U
-53.1136
-50.294
~9 .. 7M
U.6J1
21.119
l l .. 36'
25\ too low.
-,\& .. 8n
!U.J2J.
n.....
' .. 3'1
12..1"
.... 331
-54.595
-55.167
-.1.4'91
-47.807
-46.S13
n .. u)
is a result of the very
3Ihdl1
- .... 421
-" .. no
;.0 .....
21.491
32 .. 000
lOG
400
500
2 .... 1'0
30.lIO
34: .. 0.20
bOU
700
aDo
34t .. 160
36.020
45 .. 010
Three sets of authors studied t.he phase equilibrium berween Ni S (c) and Ni{c) by use of the H (g)/H S(g) method q.
2
3 2
2
4n~lyses of the data due to Rosenqvist (~). Sudo C.V and Line and Laffitte (~) yield Mif
" -5l.6tl.D,
29S
Loa; Kp
-'.l.n.
0.000
& .. o-w.
u .. n.
u.n4
15.)"-'
M.500
..a.5(W
4.L0I1
t04
" .. 90S
i'.
.1.000
... 5.010
89.'It56
SO.926
3.1 .. ' 2 '
1100
UOO
UOD
HOO
uoo
.. ,.010
1t5.oao
ItS. 0.0
'U .. oao
..s.alo
'U .. lSZ
'91 15
UU.213
404 ....;:+
lOl.1,J4
'4 ....21
5 05"
61 .. 242
64...t2.J
61'.Oll
52.0053
, ...
. ' ... 069
-64 .. 496
-61.0..
-.,.....
-60.112
-5'.741
,u.oo
.U.0I0
UQ ....u
" .. AS.
... 511
-,..166
_______________________ m ___________________
... 5.511
_____________________
'U .. OJ1
47.54'
,..!
NI
S
3
Heat of Formation
aGt'
-5.. 051
- .... S95
-2.""
0 .. 000
0.000
13 .. 190
Z4.2!Wt
28 .. 1.0
9GO
k""'
....
&.lit'
IHfUHE
54.001
n.4JO
ll.OOD
109
200
29&
n .....o
11"-11"'_
1.2 kcal/mol
.!;
l!.Hf298.lS '" -51.7 1 1.2 kcal/mol

6Ht O '" 13.44 1 0.1 kcal/mol
Mime", \j.72 :!: 0.1 kcallrnol
-'1.'~
-.2.49J.
'.0
_________________ _
-"C.,H'
-".Ui
1.991
9+2
.,.0'.
-36 .. 011
-34.1.0
-:u.Z1a
. . 1031
-.iO.ltn
... 163
s.u,
~).
-SO.Ul-S, and -53.411.6 kcallrnol. respectively.
We adopt the average of thl!se values, l1Hf

:: -S1.7!1.2 .kcal/mol. Ariya
298
(~) and Vanyukov and Kiseleva (,2) reported calorimetric values of -48.33:0.9 and _~3.3 kcallmol. respectively.
Vanuykov's
va lUI! is undouhtedly incorrecT: since l1ills (.) determ.ined that values for Fes and JoInS from the same study at'1! approximately
et al.
value,
A third law analysis of the entf value reported by !h!R.snter .snd Breckpot (1.) yields AHf'298
howev~r.
refers to an amorphous materidL

~ide
' ....
u.n,
9 .. 216
1.
Our third law
This
At least paI't of the variation in values of the heat of formation apparently
range of stoiChiometry for the high relflperatuI'e phase of Ni S 2

3
(!,
::=
-38.7 kcal/mol.
~).
,..
,..
c:...
Z
."
-4
Heat Capacity and Entropy:

The low temperature heat capacities (52-296K) are from WelleI' and Kelley (!..Q.). Thl!! high temperature heat capacities are
from our analysis of the high temperature enthalpy (298.15-1050 K) data of Conard et aL (ll). Our analysis differs slightly
from that of Conal"d et 8.1. since we have forced the high and low temperature heat capacities to join smoothly at 298.15 K,
Data above 1050 K ar-e extrapolated assuming a const.snt hea.t capacity for the high temp~I"ature phase of Ni 5 The thermo3 2
dynamic functions show good agreement with those repor--ted by Mall. and Pankrantz: Cll).
The ent.ropy <'It 298.15 is calculated based on an extrapolation of S'S! :: 2.05 gibbs/mol by Weller and Kelley (!Q.).
:J:
::0
iii:
o(')
:J:
Phase Data
A phase transition is observed at 829 K for Ni S C!).
Below the transition Kullerud and Yund (~) reported the mllterial
3 2
to be stoichiometric wit.hin the lilJ.its of .10.3 weight percent while Rau (1' reported the homogeneity range to extend over a
sm4l1er r<lnge and to the sulfur-rich side only. Above the phase 'transition a wide range of homogeneity exists fot" Ni3:txS2
from apprOXilf.dtely Ni. . S S 2 to Ni 3 7 S 2 (!. !, ..), The ph~se diagram indicates that upon heating stoichiometric Ni 3 S 2 , a two
2
phase region [NiySz(t)+Ni3:txS2(c)] will be encountered within a few degrees of the formation of stoichiometric liquid Ni 3 S 2
(!. !).
Transition Data
We adopr a va lUI! of 829::!:J K for the phase transition from Ni 3 S 2 to Ni]!xS2 based on the detailed study by Kullerud and
Yund (~). This value is in fair agreement with ValUl!5 of 838 and 828tS 1< reported by Rau (~.> and Rosenqvist: (.!) respectively.
The adopted heat of tI"ansition is from. our analysis of the high temperatu.rl! enthalpy data of Conard et al. (.!.!.>. Hall. and
Pankrantz <g) reported the transition at 940 K with .c.Hf o :: 13.38 kcallIr.ol in e'Xcellent a.greement with the adopted lIHt"'.
iii:
(;
,..r-
;a:I
r-
...
In
U)
CD
Mel tins Data
Kullerud and Yung (!) reported that stoichiometric Ni 3 S 2 begins to melt at 1055 K with melting compll!ted at 1062 K. The
cooling curve yielded identical results. In view of the two-phase region in the phase diagram we adopt the latter temperature
as the melt:ing point with an estimated uncertainty of :t3 1<. The adopted h~at of mel'1:ing is from our analysis of Cona.rd's et a1.
!i-
(~l.:)
And is in good agreement with a value of 4.70 kcal/mol reported by Mah and Pankrantz (!3).
"U
::T
high temperature enthalpy data
!II
References
1. T. Rosenqvist. J, Iron Steel Inst. (London), 176, 37 (1951.1).
'<
(')
::T
CD
13
::u
~
,
0
III
<
...
:"
K. Sudo, Sci. Rep. Res. Inst. Tohoku Univ., Ser, A

G. Line and H. Laffitte. Compt. Rend.
1.1.
S. H. Ariya. H. P. HOr'ozova, L. A. Pavlinova, And V. L. Ponomareva. Russ. J. Phys. Chern. ::1,. 1355 (1971).
5.
V. A. Vanyukov and N. A. Kiselev4, Yuheleinyi Sbornik Trudo ... Kafedry i L05.b. Tyazhelykh Metallov Hoskov. Inst. Tsvetnykh
Metallov i Zolota, 304 (1939).
(Data taken from Chem.. Ahstr. l... l23~ (19Lt2).
182 (1'952).
K. C. Hills. "Thermodyn.amic Ddta for Inorganic Sulphide a Selenides. and Tel"T'urides." Butterworths. London, 1974.
7.
C. DeRanter and R. Br-eckpot. BulL Soc. Chim. Be1g.
8.
G. I(ullerud and R. A. '{und, J. Petrol.
9.
11.
H. Rau, J. Phys. Chem. Solids.E. 929 (1976).

W. W. Weller and 1(. K. Kelley, U.S. Bur. Hines RI 6511, 1964.
S, R. Conard. R. Sridhar. and J. S. Warnl!!r, paper presented at the l06th AIHE meeting, March, 1977 .
12,
A. D. Hall and L. S. P6nkr6ntz, U.S. Bur. Hines Bull. 668, 1976.
1.
Z
-4
3306 (1963).
e..
1!.
r-
3.
10.
~.
c:
."
."
iii:
2.
ill,
II.)
en
503 (1969).
126 (1952).
Dec. 31, 1976
N I 3 S2
P
~
...
..,eo
...
U)
411)
U)
cc
~
!-
,.
J
'C
iill
TRINICKEL
::D
(LIQUID)
l!I-
J
<
....
....
z
,!l>
....
U)
CD
N
TRINICKEL DISULfIDE (Ni S )

3 2
..
T. 'K
i::U
.D.
1000
DISULFIDE
GFW
( N
3 S2 )
_mol
H"-HO_
AR"
AGI"
5.1..608
'''.0.
0..000
ZI .. L90
lO.380
.32.020
'51.183
U.60t
O.. D52
60.. 206
67.16.5-
52.1lt2
5+.951
2.'"
.un
-J5eW.
-Jlt.SOS
- .1.:$1+
;")."0
1.1.. 00
,,,.laS
51.1t95
9.311
.c.lU
-31'.2.4
12.192.
Ut.7.J1.)
ZI. ...ill
2'.901
-.)7.16"
"6,J.7I8
....Z.U4
-4>0.901
- ..2.212
-42.998
62 .. 109
".33.
.,.,,"
Log Kp
-l4t.3199
-38.850
-J'lt.400
-J.8 .. 87S
"'1 .. 12Q
-"'-0.301
ill .. Ol2
-46.263
-".160
-42.217
2 .... 17
11 ..0'"
.1.5.. 391
U .. 424
U .. 6la
10.12)
' .. l26
---~--------------------------------------------------------------------------------
...
45.,"0
98.22]
,nco
45 .. 14-0
.. 5 40
45.840
4-5 .... 0
10l.ZlZ
l600
UQO
1100
4-5.140
.5..114-0
"5.. 14-0
<\5 ... ..0
... 5 .... 0
1.1.00
!.ZOO
.!.JOG
uao
,(000
2l0Q
""'"
lO".
241)0
.........
...."'.
.. 5,,'4-0
...',.840
45..840
45 ... 840
<\5..
"0
lOOQ
U .. 140
" .. 140
45.'.0
".14-0
45 .. '.0
JUG
.5 ....'0
",'00
1Q5.... '
lD9 ... ,na

U4: ... '"l
U5.1'9
UI .. UI
120.. 19.
123 .. 211
us. 6.21
~1 .. "5
129 .. 9ti'
132.035
&U.'86
U5.ln
10..509
12 .. 911
lS.:na
11.'10
1'."3
30. ... '

315.049
39 53
.. 4 .. ,U1
. . . .U
-".Slt1
-51.2)9
-H.tl"
-55.805
-SIt ... , .
5:1.40'
51 .. 989
-53.637
-5.c: .. 663
...... 057
-63 .. 163
-62.,l11
.2.021
.4.. 0,7
. . 035
1'.93&
.9... 1!H
62 .. 513
61... 151
11 .. 141
.... 519
91.Z20
16 .. 325
'0 .. 909
''''''53
'91 .."2
90.. 071
-61.111
-60 .. 4-"
60'U
-5' .. 1.1.5
94 .. 661
"",T ..
,.......
a~.491
li1 .. U5
U'.385
141 .. 052
. '.....4
100 .. 9)0
, ..l .. 66J.
lU .. .I
'99.2 ..5
103.829
10 411
AOJ.,6. .
U2.9'1lil
1.... 215
IO!i.021
"45 .. n8
UI.. ...l09
14'.. "2
151 .. 2.1
109.916
U2.S12
UZ.27J
113.311
-5' .
an
.. ,.. .. ,.1
-40.419
I.GlJQ
-13 .. 137
-31.151
-35.619
l .. On
"-241
5 .. '70.
-J.4 .. .taS
bt"
-J2 .. 9S5
-31 .. '96
-2" .. 91S
... ors
1600
lUO
~IOO
4" a"
.5....0
"'.. "0
45.'40
<\5 .....0
153a4l.
'5!!i.on.
lU .. 13'
3 3'
-21 .. 103
1 .. 2,))
-26 .. 212
l.lJ'Z
-2'4 .. 501
-22 .. 169
-2100016
-19 .. 419
-11.&00
-16 .. 2,16,
-14 "
.....
-lO.lU
0.. 1"
U.z...I..5
-Sl.521
-a. 71.
g.6n
114.45'
.. 4",* . .'
U4.l5.)
-Ul' .. l'Ol'
-).n.51'
-109.45'
[32110 1 15] K
3 S2
is.US
25 ... '"
3,. .J21
"",91'
~ .. 59'
The a.dopted heat of forlMt:ion is derived from 'that of Ni)SZ(c) at 298.15 K by adding .:lP.m .;l.nd the difference (6Hf 1062 b.Hf 29S ) between crystal and liquid. Our second and third law analyses of Nagamori and Ingrdh4lTI l s equilibrium data. q) yield
lIHf 298 = -33.70.6 and -33.9:!:0.3 kcal/mol. respectively, in good agreement with the adopted value. Meyer et a!. (~) and
Rosenqvi51: (l) conducted silimar studies at higher and low'i!ir temperatures, respectively. Both studies qualitativf:ly show good
agreement with Nagamori and Ingraham at overlapping temperatures (2), but Meyer~s d.!!ta is only presented graphically so a
re-analysis is not feasible.
Rosenqvist's s'1;udy included compOSitions neal", but not exactly at, the Ni S stoiChiometry. Our
3 2
extrapolation of his data to 'the proper stoichiometry leads to a higher value of Kp at 900 ]( than at BOO or 1000 K. We
conclude that Rosenqvist's data is not: of s\lfficient precision for "the sma.ll number of points at: each temperature (3 or 4) to
yield meaningful resul1:s when e'Xtrapclated.
Meat Capacity and En1:ropy
The enthalpy of Ni)S2(f,) from the melting point to 1250
yields the adopted constant heat capdcity of liS. ali gibbs/moL
measured by Conard et a1. (~), Our analysis of this d"ta

Above 1250 K the heat capacity is assUJ'!Ied 'to r~maitl constcmt.
j( ....as
This value is in good agreement wirh a valUe of IiS.2D gibbs/mol reported by Mah and Panxrdntz (~).
The entropy at 29B.15 K is calculated from that of Ni S (c) (2) by lidding AHtnITm and the entropy difference (S'1052 3 2
) between the liquid and crystal.
29S
He I t ing Da ta
See the Ni 3 S (c} table for details.
2
(")
of
l .. lU
1.1IJ
U1.'11
-J.U.579
1062 1: 3 K
25
2.00J
l .. na
1 ... 556
1.Q21
0.&''1
-)15 ........
2~O.
There is no evidence for the existence of Ni S (g). 1n the &hsence

such informa'tion we can only point out that Ni 3 S 2 (.I!.)
3 2
will decompose to the gaseous elelllents at 3'2 110.tlS K according to th!!! free energy of formation in this table. Thia seems to
yield an excessively long liquid range fot' Ni S .
3 2
"u.n.
""""01
TII'I
Td
l .. nD
-u ....
1:15.91.1
GFW
AHf29il.15 ::: _310.11 :!: 1.5 ked/mol

t\Hm ::: Li.72 :!: 0.1 kcal/mol
NI
Decomposition Data
-5'.055
-55 ... 111
-5 .... 2.7
-!tJ .. 405
1.,.0.'
(LIQUID}
0.15 gibbs/mol
.... 501
1~:g-----lt-m---ttl!~~----}:l;~U-----I~~-}---::H~:Hl------:~-:-~ll-----::S!f;~
''''0
.so.
Heat of Formation
Za..140
13.625
.":t.alS
il) .. 8M
3 S2
240.25
- - - -..bbs/mol---_
Cp'
s -(G'-H"_lff
.M.160
.5.1"'0
"'S~
.5 .. 81WJ
5298.15 = 51.61
-1.011
-1 ... 591
1.
M. Nagamori and T. R. Ingrahbt, Met. Trans.
2.
G. A. Me:ye.r, J. S. Warner. Y. K. Rao, and H. H. Kellogg. Met. Trans.
1821 (1970).
!!!.
3.
T. Rosenqvist, J. Iron Steel lnst. (London) 170, 37 (1954).

S. R. Conard, R. Sridhar, and J. S. Warner. paper presen'ted at the 10Sth AIME:
A. D. Mah and L. B. Pankranh. U.S. Bux. Mines Bull. 568. 1975,
6.
C'J)
iT!
iT!
l>
229 (1975).
4.
5.
Ni 5 (c)
3 2
l>
.....
References
1.
:::t
~eting,
March. 1977.
12-31-76.
-2.J"
-2 5'1
-3."UQ
Dee. 31. 1976
NI 3 S2
TRINICKEL T&TRASULFIDE (Hi S )

3 4
TRINICKEl
TETR.SULFIDE
(CRYSTAL)
GFW=304.37
T. I<
Cp
S"
-(c-II"_)rr
O"'-H"_
au,.
<loCI"
..... 1<.
loa
loa
39~3'90
ItlJ.510
44 .. 510
o~ooo
-11.968
-69~
110
5J. .. l\3
300
400
500
~9.4S4
.,4 .. 814
56.63'"
66.573
44.511
"c6 .. 159
0 .. 013
42.8S7
46~ 3Z!
8$650
-1L.968
-1It.,203
-15 .. 622
-69.75"
-68.921
-67 .. 431
37 .. 6056
49 .. 272
190
SO .. 816
29 .. U",
~~8----~~:{{-:-----~~;U~----~i-:~-~-~------~i:~r.----::-}t-~;~-----~t~:-~~-i-----1~;;~~
90 ..
~H6
60.461
Z4~0'92
-129 .. 113
6 192
29~926
36 .. 103
42 .. 623
dOD
900
1000
56 .. 622
60 .. 055
63.489
103 .. 948
bl~81ot5
uoo
66.922
110 .. 1&0
71.oHZ
97.HJ
lilif2sB . 1S
4.0 gibbs/mol
-/2.0 t
6 0 kcal/mol
NI 3 S4
The only measured value of lIHfi98 for Ni 3 S" is based on the emf data of DeRan'ter and Breckpot (.!.). Our third law analysis
of their data yields l.!.Hf
:: -71.0 kcal/mol. A value of -72.9 kcal/mol can be estimated <'!IssWI'Iing the same contribution per
298
gI'am-atom 45 in NiS and Ni 3 S 2 (1). The adopted value. oHf
~ -72.0:!.6.0 kcalhnol. lies approximately midway between the
298
abo .... e values and is chosen so that AGr S29 :; 0 for the l't!!etction Ni 3 Sij(c) :; 2NiS{c) + NiSZ(c) (!). This temperature represents
the decompoGition point of Ni 3 S Il (c)
lsa
4~
:1
Heat of Formation
_mel
_ _ _ _ pb"'/..,J _ _ _ _
S298.15 :: 44.5
Td :: 629 .! 3 1<
NI 3 Sq
(NI3Sq)
GFW :: 3011,37
(CRYSTAL)
-66 .. 921
18 .. 282
-127.216
-59 .. 254>
14.'9
-125.151
-Sl .. 808
11 .. 323
-122 .. 737
__ 1t.592
S .. MO
(!,~).

Since there are no measured values for the heat capacity of Ni 3 S lt it is estimated 48 follows. The value of CP298 is
estimated assuming the same contribution per gram-atom e.s in NiS and Ni 3 S 2 (1'. yielding a va.lue of 39. 3S gibbs/mol. The
value at the melting point is estimated assuming Ii contribution of 7.25 gibbs!gt'd1fI-atolll and 'the heat capaci'!:y is assumed to be
linear be'tWeen these two points (~). This leads 'to Cpo;> " 29.15310.03434 T.
The vdlue of Si9s is estim. .n:~d assuming the same contribution per gr4ll1 atem as in NiS and Ni 3 S Z (,2). This estima'te is
subject 'to a rather large uncertainty since Ni 3 S 4 has a spinel structure (~). Navrotsky and 1<leppa (2) showed tha;t the
entropies of oxide spinels va:o'j by :13.7 gibbs/llIOl depending on the dist:t'ibution at cations among the 6.vailable octahedral and
tetrahedral sites.
Phase Data
The known crystal species in the Ni-S system include NiS, Ni 3 S 2 , NiS 2 , Ni)S4' and Ni 7 S 6 (~). The first: four speCies
occur na'turally as minerals 4nd we have prepared JANAF Thermochemical Tahles for these species (!.]. The species Ni 7 S 6
(sometimes reported as NigS S or Ni S ) does not occur as 3 mineral and we have not prepared a table since th~I'e is a lack of
6 S
thermochemical data. It: is interesting to note that Ni S 3 does not occur os .a stable species even though stable "253 species
2
have been observed for Cr, Fe. and Co (~). Est:i.Jnates of l>Hf'29B for Ni 2 S 3 range from +225 to -+484 kcal/mol (2,). Although
Moody anc. Thomas (~) acknowledge large uncertainties in their calculations. they are unlikely to be in error to the ex'tent
necessa.ry 'to predict stability for Ni S 3 (c).
Z
References
C. DeRanter and R. Breck:.pot, BulL Soc. Chim. Belg. 78, 503 (1969)
2.
NiS(cl, Ni 3 S 2 {c}, 12-31-76. NiS 2 (c). 3-31-77.
3. G. Kullerud and R. A. 'fund, J. Petrology.!, 126 (1962).
4. G. Kul1erud and R. A. Yund, Carnegie Inst. Washington, Publ. (kophys. l..ab :1'1363, 176 (1961).
5. O. Kubd.schewski, E. L. Evans, and C. B. Alcock, "Metallurgical Thermochemistry," 4'th ed., Pergamon, New York, 1967, p. 205.
1.
o:::r
6.
J. D. H. Donnay and M. Ondik, Crystal D&ta Determinative Tables, 3rd ed., U.S. NI5.'l. Bur. Std., 1973.
7.
8.
9.
A. Navrotsky and O. J. Kleppa. J. Inorg. Nucl. ChclZI. ll. 2701 (1967).

R. P. Elliott. Constitution of Binary Alloys, First Supplement, McGr-aw-Hill. New York, 1965.
G. J. Moody and J. D. R. Thomas. J. Chem. Soc. 11117 (1964).
l>
:z:
l>
."
0004
J:
IT!
:II
Decomposition Data
The decomposition temperature of Ni 3 S 4 is 62913 K (~,~). It decom?ose.s according 'to Ni 3 S lB (c) :; ZNil_xSCc) + NiS 2 (cL As
mentioned above aHf 298 fot' Ni 3 S 4 (c) was chosen so that t.Gr S29 for this reaction is zero. The .... .,lue of lIHr S29 for this reaction.,
as calculated using auxiliary JANAf data (1', is -2.2 kcal/mol. Kullerud and Yund (,::) calculate bHrS29 = +7.0 kcallrnol for this
I'eaction based on the volume change as calculated from cell dimensions for the three compounds.
~
'U
Co.
!:
oo
J:
IT!
!:
n
l>
r
m
r
IT!
....
I'D
eo
II.)
en
c:
""r
IT!
!:
IT!
:z:
0004
:u
J
~
:"
Mucb 31. 1977
NI 3 Sq
!:I
JoI
...
I'D
II.)
.....
(D
'""
l!I'
OXYGEN, KON.A'rOKIC (0)
i
ii
OXYGEN,
::D
( IDE A L
J
~....
....
z
...
fD
eo
N
KONATOMIC
GAS)
(0)
GFW-15.9994
GFW
(IIlAl, GAS)
Ground State Configuration 3 P2
S298.15 = 3B.1I5B :t. 0.005 gibbs/JrlOl
AlIfhe.15 = 59.55'"
:I:
:II
15. 99SIe.
58.981t :I: 0.0211 kcal/.,l
t 0.0211 kca1/lBIOl
Electronic Lavale and JuantUll Weights

~-----~md----
T. -..:
Cpo
SO
__
-(G'-If"_liT
INFiNI"J'E
4113 .. 265
38 .. 952
31 .. 468
0 .. 000
G.. OOG
,..
5 .. 665
5""'33
5 .. 2'll
32 .. 466
5 .. 2]4
5 .. 134
5 .. 081
)4ii .. 9'9 1
:38 .. 672
41 .. 130
3'9 .. 054
I
L
.0.
.0.
36 .. 339
18 .. 468
)8 .. 500
38 .. 468
State
~----.... -----H"'-.H"'...
4Hf'
4GF
-1 .. 601
51 .. 9'4
-1~C80
-0 .. 523
0 .. 000
5' .. 16"
'59 .. 114
59 .. 554
0 .. 010
0 .. 528
1 .. 038
1i!.IFINITE
-126 .. 730
-U .. 988
-40 .. 602
59 .. '}57
59 .. 720
59 .. 865
55 .. 164
-40 .. 332
-29 .. 412
-ll .. 939
59 .. 994
60 .. 109
60 .. 212
60 .. 306
60 .. 393
50 .. 991
49 .. 481
47 .. 955
<\>6 .. 418
4'ha70
-16 .. 573
048
2 .. 550
3 .. 05}
3 .. 552
4 .. 051
4 .. 550
5 .. 04t9
5 .. 548
6 .. 046
60 .. 473
60 .. 548
60 .. 61'9
60 .. 685
60 .. 148
%3 .. 314
-U .. 751
%O .. UH
38.607
31 .. 0Z1
-6 .. 606
-1 .. 604
-b .. TS'!!
-6 .. 027
-5 .. ]95
&0.11108
60 .. 865
60 .. 919
60 .. 970
61 .. 018
35."",
33.8SJ
32 .. 267
30.613
29 .. 078
-4 .. 84tl
-4 .. 353
-l .. '9L8
-3 .. 528
-3 .. 171
61 .. 063
61..106
2.1.,460
25.879
24.271
-l .. 307
5 .. 04'
42 .. 053
39 .. 47i
1 .. 54'"
100
000
5 .. 02.9
39 .. 904
2~
.00
40 .. 313
40 .. 100
1000
5 .. 006
4 .. 999
42 .. 830
41 .. 501
4<\ .. 091
44 .. 618
5~015
1100
1.200
4 .. 994
4 .. 990
1)00
.... 981
1'\000
1500
4 .. 984
4.982
1.600
1100
4 .. 981
-4 .. 919
4 .. '978
4 .. 'li78
.... 978
noo
1900
2000
2100
2200
2300
240C
2S00
2&OC
4 .. 976
4 .. 978
4 .. 980
4 .. 981
%.. 983
2900
3000
" .. 986
4 .. 990
4.994
4 .. 'iIo99
5 .. 00.\
2700
2800
41 .. 4U
46 .. '962
42 .. 812
-0 .. 122
0 .. 360
43 .. 587
"'.3 .. 805
6 .. 5"
7 .. IHZ
7.. 540
U~O!4
9 .. 033
'9 .. 531
10.029
10.527
L1 .. 025
"7 .. 26~
"'7 .. 549
47 .. 818
"'8 .. 073
48 .. 316
Ata.5i1tS
"'8 .. 169
48 .. '981
49 .. 1M
4'9 .. 380
49 .. 5b8
,ItIh215
4%~"08
44 .. 5'5
44 .. 711&
8~038
8 .. 536
61 .. 1113
61 .. 219
44, .. 948
45 .. 115
i l ... 52<11
61 .. 252
lZeOZ)
61.2:82
45 .. 211
45o .. -US
12.'522
61 .. 311
61 .. 338
1'9 .. <\>61
11 .. 654
16 .. 245
U .. 635
13.023
-1.636
-1 .. 445
-1 .. 268
-1 .. 103
-0 .. '949
61 .. 386
61 .. 401
61 .... 28
61 .. 441
61 .. 465
11 .. oU2
51 .. Oll
51 .. 1A9
46 .. 4j17
61 .. 482
46 .. 543
46 .. 666
46 .. 786
46 .. 903
16.537
11 .. 042
11 .. 5109
18.056
18 .. 565
3 .. 344
J .. 729
0 .. 113
H .. OUI:
't7 .. 110
41.240
,ft1.31t8
47 .. 453
19.015
19 .. 585
208097
20 .. ~lO
21 .. 125
ibl.S'S7
61 .. 571
61.5"
61 .. 597
6l.6l0
41.551
47 .. 751
47 .. 855
47.950
21 .. 6<110
22.1:57
22 .. 675
23.19'"
23. liS
61 .. 62.2
5 .. 198
5 .. ,210
52 .. 261
52.372
52.481
52 .. 568
52 .. 693
5 .. 222
52 .. 197
5 .. 23~
0\8 .. 044
48 .. 1.37
~8 .. 228
2 .... 236
24.759
25 .. 283
5.032
5.041
5 .. 050
5 .. 060
5 .. 070
~H.Z84
5 .. 080
5 .. 091
51 .. 416
51 .. 545
5 .. 102
5tacH
4Z00
",300
4400
4'500
5.11"
5 .. 126
51.194
51 .. '9l't
52 .. 032
52 .. 148
4600
5 .. 162
47(10
","SOO
4900
5 .. 186
5 .. 131
5 .. 149
5 .. 1,14
4J .. 658
5400
5.246
5.257
48 .. 311
25 .. 808
5500
5 .. 269
52 .. 898
'2 .. 99.9
53 .. 0%
53 .. 193
48 .. 405
26 .. 335
5600
5100
5 .. l80
51&288
~8 .. 1t91
5 .. 291.
5 .. 3Q2
53 .. 381
48 ~S16
48 .. 660
48 .. 742
41h8B
26 .. 862
Zl .. 3'91
27 .. 920
28.451
28 .. 983
5.31.3
5.323
.53 .. 413
53 .. 564
53 ~654
61. .. "-98
61 .. 514
61 .. 529
61 .. S43
61 .. 634
61 .. MIb
1b1 .. 658
61 .. 669
-0! .. 860
-l .. SH
21.068
14.022
1"'.524
15 .. 026
15 .. 528
16.032
3600
HOO
-15 .. "8
-13 .. 101
-11 .. 212
-9 .. 606
-2 .. 065
-1 .. 8<%2
22 .. 613
45 .. 735
45.879
46 .. 019
46.155
4balSS
34CO
5800
5900
6000
61~Ub
50 .. 259
50 .. 418
50 .. 512
50 .. 722
50 .. 868
3500
5100
5200
530'0
42 .. 33lt
42 .. 610
61~362
5 .. 017
5 .. 024
5000
ie2:~OO
13.021
13 .. 522
5 .. 010
3900
4000
41 .. 13b
45~581
:nco
....
45 .. 0'4
45 .. 528
<\-5 .. 927
46 .. 291
" .. M1
53 .. ""2
'52 .. 480
49 .. 750
49 .. 915
50 .. 094
3200
3300
38CO
OU .. 066
""" 1<.
5111 .. 984
51 .. 98111
56 .. 128
55 .. 390
9.199
6 .. 187
6 .. 573
4 .. 959
-1 .. 501
-3 .. 119
-0 .. 805
-0 .. 669
-0 .. 542
-0 .. 422
-0.310
-O .. 2D3
-0 .. 101
-0 .. 006
0.084
0 .. Ll0
-~ .. 136
-6 .. 353
0 .. 252
-7~9n
0 .. 405
0.476
-9.588
-1l.206
-L2 .. 825
-t~ .. ,"3
-16 .. 062
-l7 .. 681
-L9.300
61.680
61 .. 690
61. .. 699
61 .. 709
61.717
-20 .. 919
-22.539
61.724
61.731
61 .. 136
61.740
-29.020
-30.640
-32 .. 26L
61.1~3
-35 .. 502
-2+.. 15'!1
-25 .. 71'9
-27.399
-H~862
!i~
3 P2
0.0
3 Pl
158.265
3 PO
226.917
102
15867.862
ISO
33792.583
I.i
Heat of _I?_~t:ion
t.Hf o is based on the
DO
value for 02(g) adopted by the Committee on Data for Science and 'Technology (CODATA) of the -1
Internationa.l Council of Scientific Unions (!..). The adopted value for 6Hf~9a(O, g) is derived using D (02' '" 4l260U5 em
O
Ol7.96B:t0.01<3 kcal/moll from Brix and Herzberg (3..). The Pl'()duct5 of dissociation were assUIIle.d to be 0 atoms in their
ground states.
The justification for this is discussed by Gaydon
(~.>
and Krupenie
(~).
Heat Capacity and :rntropy
The elec't"ronic: levels for O(g) are given in the compilation by Hoore (5).
five st.ates lying below 34000 em-I, the inclusion of levels up
This is a result of the high energy of 'these levels; the fifth
Since the inclusion of 'these upper levels has no effect on the
sta:tes (i < 31<000 em-I). The reported uncertainty in 5 298 is
Our calcula1:iona indicate that, except for the
to n=12 has ~o effect on the thermodynaJIic functions

excited state lies at 73768.20 cm- l above the ground
thermodynamic functions (to 6000 X) we list only the
due to uncerta.inties in the gram fol'tlula weight. the
to 5000 K.
state.
lowest lying
fundamental
constants, and the position of the low lying electronic levels. The calculated value of SZ98 is 0.001 gibbs/mol gT'ei!lter than
'that recommehded by CODATA (1,).
The difference is due 'to our- use of the CUrT'ent CODATA fundamental constants <.~.>. Extension
of these calculations above 6000 K may require consideration of the higher excited states and. utilization of proper fill and
cut off procedures (1.)'
rCSU-CODATA Task Group, J. Chem. Thermodyn4l!lics :!:,. 331 (972).
2.
P. Brix and G. Herzberg, Can. J. Phys. 32~ llO (1954).
3.
4.
5.
A. G. Gaydon, "Dissociation Energies an~Spectra of Diatomic Molecules", 3rd ed . Chapman and Hall Ltd . London, 19BIL
P. H. KMJpenie. J. Phy!>. Chem. Ref. Dah. !.. 423 (l972).
C. E, Hoore, NSRDS-NBS 3. Section 7 (1976).
6.
7.
J. R. Downey, DoW' Chemical Company, TheMD.al Research, to be published. 1977.
:E. R. Cohen and B. N. Taylor, J. Phys. Chern. Ref. Data
::z::
1;;
rn
rn
-t
References
1.
1.
663 (1973).
0 .. 311
0 .. !)44
0 .. 609
0 .. 612
O .. TH
0 .. 169
O .. 8~
0 .. 896
0 .. 947
0 .. 996
1 .. 043
1 .. 089
l .. 133
1 .. 11'5
1.216
L.255
1 .. 2'93
June 30. 1962; Juna JO, 1974; Marcb 31, 1977
)10
OXyGEN UNIPOSITIVE ION (0"')
OXYGEN
UNIPOSITIVE
( IDE A L
GAS)
ION
GFW~15.99885
~---",.",,-----
T, OX
Cp.
S'
-(c<'-W...)If
0
1.0
,.0
:U .. OIO
0 .. 000
314 .. 949
369.733
-271 .. 018
37 .. 010
31 .. 205
Oa009
0 .. 506
1 .. 003
314 .. 960
37S .. 599
316 .. 227
369.100
367 .. 850
365 .. 8.. 0
-269 .. 123
-200 .. 981
-1S9 .. 901
6.0
100
8.0
4.968
4 .. 968
,",,0 .. 484
376 .. 8,.4
311 .. 448
163 .. 705
361 .. ,.,67
359~ 143
356 .. 145
354 .. 283
-1.32 .. 418
-112 .. 853
-98 .. 112
-86 .. 628
-71 .... 27
351 .. 162
H9 .. 189
Vt6 .. 510
-6'9 .. 888
-6'3 .. 595
-58 .. Z63
-'53.685
-49.1L3
:11
1 .. 500
1 .. '996
4.<;168
37 .. 985
38 .. 398
38 .. 797
2 .. 493
4 .. 968
4.968
42 .. 499
43 .. 022
318 .. 042
39 .. 11&
39 .. 535
2: .. 990
3 .. 487
376.629
319 .. 209
3 .. 984
4 .. 480
"' .. 971
379 .. 784
lSO .. 3S3
4 .. 968
0 .. 495
4 .. 968
43 .. 926
<\4 .. ]25
4 .. 968
4 .. 966
4 .. 968
4 .. '968
4.968
4 .. '968
4 .. 968
noo
2200
2)00
21t00
2500
4 .. 969
4 .. 968
4 .. 968
4 .. 968
4 .. 968
2600
2100
llOO
2900
3DOO
Il10 ... 968

Il10 .. 96'9
4 .. 969
4 ... 969
4 .. 970
HOC
... 00
3300
HOO
".... 971
4 .. 'il68
143e9Q6
341 .. 20l
382 .. 594
383.[46
383.696
3$4.Z43
384.787
338 .. 463
33l e 880
330 .. 0,112
327 .. 115
-46 .. 231
-<\-3eU!>
-40.417
-31.'963
-35.152
1t1 .. 16O
41 .. 371
0\7 .. 574
42 .. "45
42 .. 6
42 .. 836
43 .. 020
43.198
8 .. 952
9 .. 448
9 .. 945
10 .. 442
10.939
385.328
385 .. 866
386 .. 402
)86.'915
387.46&
324 .. 182
321 .. 361
318 .. 411
315 .... 50
31< ....61
-3).]4,8
-31.924
-30.2')6
-28 .. 125
-27.31'5
1IIo1~ 7b9
oIe7 .. 956
043 .. 371
11 .. "36
110932
30c~419
-26.0ll
-2", .. 803
o\3e698
43 .. 8~
44 eOQ6
303 .. 369
12 .. 926
1.3 .. 423
381.994
388 .. 519
389.0-'-3
38g e S63
390 .. 082
30'9 .. 0\50
,,3~537
-23 .. 679
300~lOO
-22.631
-21 .. 652
," .. 153
," .. 295
44 .. 4301e
130920
1<\ .. 411
140915
406 .. 708
46~939
U~137
"'6 .. 312
48 .. 460
~h"6t1
12~4Z9
44 .. 569
15~412
44 .. 701
U0910
it9 .. 387
oIe9 .. 523
4'9cb56
49.186
41J1e91Z
4", .. 829
" .. 95"
1t5 .. 076
115 .. 195
45 .. 312
16 .. 906
17 .. "'05
17.904
18.403
48 .. 954
U.~408
390~598
335~6t17
297&213
29,,~
109
290 .. 988
287 .. 851
28<\ .. 699
281 .. 532
-20 .. 734
-19 .. 813
-19 .. 063
-18.300
-11 .. 579
395~161
278 .. 350
275~ 153
271 .. "'4
268 .. 121
265 .. 486
-16 .. 898
-16,,252
-15 .. 601e0
-1!h059
-14 .. 505
395 .. 669
26l~23S
-13.918
396~16B
2'ja~9n
396~668
397 .. 167
391 .. 666
255 .. 104
252 .. 421
249 .. 126
-13.476
-12 .. '96
-12 .. 538
-12.099
391 .. 112
391 .. 625
392 .. 135
392 .. &45
3Q3 .. 152
393 .. 657
394 .. 161
394 .. 665
3900
4000
oIe .. 984
4 .. '988
4 .. 993
4 .. 996
4100
5 .. 004
42.00
5 .. 011
4300
4400
45.00
5 .. 019
50 ~O36
50 .. lS7
50 .. 215
5 .. 028
50~3CJO
45 .. 4125
45 .. 5]1
45 .. 6'11.5
45 .. 152
5 .. 0l!
50~
50]
4' .. 856
18 .. '03
1'.404
19.906
20.1t08
20.911
....
5~M9
50~6U
5 .. 061
50 .. 723
50 .. &29
50 .. 934
51 .. 031
45 .. 958
46 .. 059
46 .. 151
46 .. 253
" .. 348
21 .. 4U.
21 .. 921
22 .. 428
22.936
23.445
398 .. 164
398s661
399 .. 159
399 .. 656
400 .. 153
245 .. 819
201tl.50i
239 .. 114
235 .. 836
232 .. 487
-1le619
46 .. 441
46&532
46 .. 622
46 .. 110
46.191
23 .. 957
201e .. 469
a4 .. 984
"'00 .. 650
401 .. 141
441 .. 64'"
229 .. 129
761
22l .. 3/U
218.991
215.601
-9 .. 819
-9 .. 1t88
-9 .. 110
-8 .. 863
2U .. l'M
-8 .. 281
20& .. 181
205..
201 .. 921
198 .. <\88
-8 .. 005
-7 .. 738
-7 .. 480
-7 .. 230
4600
nao
41800
5~O7"
5000
5 .. 088
5 .. 103
51110
5~U9
5 .. 136
5 .. 155
5 ... 114
...,.
5"00
6000
...
381 .. 480
382 .. 039
6 .. 964
1."61
1 .. 958
8.455
4g e L02
",ge247
4~981
380 .. 918
"1,,'H5
4[,.561
41.797
42 .. 022
42 .. 238
4'5 .. 658
45.942
1t6 .. 211
44 .. 4t65
4~91Z
5300
5400
5500
:&
Z
45.351
Ss~14
5 .. 911
4 .. '914
oIe .. 916
04> .. 978
5200
<
44.694
"5 .. 036
39 .. 874
40 ... 1~
40 .. 497
40~ 783
41 .. 056
U .. 6"3
48 .. 601
CII
III
:31 .. 513
41 .. 250
41. .. 9ll
1600
1100
1800
1900
2000
1600
:nOO
nOg
:"'
LorKp
37 .. 041
38.410
3'9.578
3500
iii
AGr
37 .. 010
noo
CD
lIN
4 .. 968
1400
1500
:r
--
5100
..a.
'.,,19'
' .. 2.17
5 .. 239
5 .. 263
5 .. 281
5 .. 313
51 .. 13&
51 .. 23&
.'n .. n6
51 .. 433
51c528
51.621
51s114
51 .. 105
51 .. 895
51 .. 9.,
46 .. 882
460966
4' .. 049
41 .. 130
n .. ZiG
25.500
40.z~142
265019
"'02 .. 639
26.539
27 .. 062
27 .. 581
40) .. 136
403 .. 633
404 .. 131
"'04 .. 629
405 .. 121
28s 115
28 .. 645
tr.Hf298.15
113 .. 02 ..
4 .. 968
.... 968
4 .. 968
110(1
1200
C)
-1..~81
b.Hf
5298.15 ::: 37.010 ! O.ooS gibbs/mol
373.024
:=
a.O'll! k:callmol
0+
374.949 :t 0.024 xcallmol
lCO
.00
5.0
'.0
"
W-W...
O ::
Ground State Configuration 4S3/2
State
,<8
1000
!:r
'<
!II
(0+)
GFW :: 15.99885
(IDEAL GAS)
225~
35.
f.i' cm-J.
4S3/2
0.0
2D5/2
26810.7
2D'3/2
26830.5
2p'3l2
40466.9
2Pl12
40468.4
&i
c:...
)0
z:
)0
He..."t of Formation
The hea.t of for-mation is calculated fr<>m the equation O(g) ::: O"'(g) +- e-(g} with auxiliary data (U, using an ioni'''d.t:ion
potential of IP = 109837.02:1:0.06 cm- 1 (3l4.0398tO.0002 xeal/mol).
This ionization potential, as
of em-I, is converted 'to units of kcal/mol using the current CODATA fundamental constants (~).
t'epo~ted
by Hoore
(~)
in uni'ts
The uncertainty lies mainly in
::rJ
w.paci ty and Entropy

The electronic levels for O+{g) are given in the compilation by Moore (4,5).
3:
Our calculations indicate that, except: for
o(')
the five states lying below 40500 em-I, the inclusion of levels up to n:::12 h:S -no effect on the thermodynamic func'tions to
This is a result of the high energy of these levels; the fifth excited state lieS at 119837.7 cm- 1 above the ground
6000 K.
state.
Sinci! the inclusion of these upper levels has no effect on the thermodynamic functions (to 6000 K) we list: only the
l
.: 40500 em- ).
The I'l!poT''ted uncertainty in 8
is due to uncer1:..."inties in the grllm formula weight and
298
the fundamental constants.
Extens.ion of these calculations above 6000 K mosy requ.tre consj der.ation of the higher excited sta tes
and utiliza.tion of proper fill and. cut off procedures (.).
lowest lying states (&i
~
1.
JAtliAf ThermoChemical Tables: 0(&) and e-(g>, 3-31-77.
c. E. Moor-e, NSRDS-NBS 3. Section 7 (1976).
E. R. Cohen and B. N.
Taylor~
J. Phys. Chern. Ref. Data
c.
E. Moore, NSRDS-NBS 34 (1970).
C.
E.
J. R.
-I
::I:
the uncertainty of D (02. g ).

He..." t
."
~,
::I:
3:
.
.
n
)0
;!
m
m
sn
.....
663 (l973L
Moore, NSRDS-NBS 35, Vol. I. Reissued 1971.

Downey) Dow Chemical Company, Thermal Research, to be published. 1977,
CD
CD
I'\)
en
.
c:
"0
"0
-11 .. 2:76
m
m
-10 .. 890
-10 .. 519
-10 .. 162
-I
3:
z:
-8 .. 567
Harc.h 31, 1977
0+
JI'I
...
CD
CD
N
CA
ID
I'\)
,..
co
PI)
:D
OXYGEN
UNINEGATIVE
(IDEAL
GAS)
.0.
....
....
P
.!'"
....
AIl.f8 ::
Ground State Configuration 2pt12
0-
(0-)
GFW-15.99995
~----~-----.~
CpO
-(GO-B"...
S"
Electronic Levell$ a.nd
lrr
__-----I~------JI"'-tr_
&Hr
-1 .. 571.
25 .. Z1C
AGf'
..... It.
2Pl12
5 .. U!i
31 .. 687
n .. 681
0 .. 000
21t,,)22
2J,.81.
-16 .. 031
'0.
'0.
5 .. 181
5 .. 106
37 .. 1'19
39 .. 198
40.. )32
n.,611
o.. otO
2~,,3U
0 .. 524
1. .. 0]2
-11 .. 526
38 .. Z69
21~6Z4
2100863
.H .. M6
20 .. 416
0.
.0.'0.
10.
-;
5 .. 0:n
5 .. 020
5 .. 009
5 .. 001
41 .. 253
42 .. 028
42 .. 698
n .. I.9
38.,692
39 .. 11"
43 .. 217
43 .. 814
39 .. ,.21
3'9 .. 908
40.,272
4 .. ,91
4 .. 987
4e'i8-\
44 .. 290
~ .. 616
1('100
4~995
UCla
1200
UClC!
1. .. 531
2 .. 0 .. 0
Z.. 541
3 .. 042
3 .. 541
4 .. 1}41
4 .. SItO
23 .. 971
,l) .. 25'\
22 .. 872
1, .. 809
19 .. 266
18 .. 117
18 .. 338
-15 .. 927
...... 924
-1 .. 215
17 .. 945
11 .. 5'93
17 .. 2'80
17 .. 002
16 .. 756
16 .. 542
-3 .. 495
-)~ 14t7
-5 .. 129
-4 ..
4"
-i~92Z
UCIO
4~'9B2
,SOO
45~~"2
4l .. 2ftJ
41 .. 518
4 .. 980
45~836
U .. I13
6 .. 035
1600
1t6~U7
19 .. 091
16.356
-2 .. 2].
7 .. 030
18 .. 657
1900
5ze
'hU6
47~013
42 .. 01 ..
42 .. 323
42 .. 561
42 ~ 188
6 .. 533
1800
4 .. 919
4 .. 918
45917
18 .. 21<\
17 .. 768
2000
16 .. 199
16 .. 067
15 .. 960
-1 .. 951
-hU6
4 .. 915
"" .. 268
17 .. 319
15.876
-1 ~ 73'5
2100
2'200
2300
4 .. 91~
IIl .. SU
16 .. 867
J6 ... U
15 .. 815
15 .. 176
15 .. 151
15 .. 758
-1~6~6
1100
2400
2500
46~459
46 ..
7"
4~9U
H.nl
4 .. '913
4 .. 973
4.91'3
111 .. 963
118 .. 115
1tS .. 318
4{) .. 941
43~006
"'3 .. 21.5
43 .. 415
"'3 .. 608
43 .. 794
43.914
5 .. 038
5 .. 536
7~
!!i .. Q26
a~ 523
' .. 021
9 .. 518
10 .. 016
10 .. 513
11 .. 010
15 .. 956
15 .. 495
15.033
IS .. 778
4.'972
4 .. 972
2&00
".,972
4- .. 971
48 .. 573
48 .. 760
4a .. 941
"t"it.U6
49 .. 284
44 .. 141
11 .. 50'1
44 .. 314
.ct4 .. 416
"'4 .. 633
1t4.185
12 .. 00S
12 .. 50'2
1-4 .. 561
H .. IOL
Ll .. 630
12 .. 999
13~157
13 .. 4'i!6
12 .. 682
2900
3000
4.911
3100
3200
....
4 .. 971
4 .. 911
49.447
44 .. 9ll
"9 .. 605
4 .. 971
49 .. lS8
49 .. 906
45 .. 011
45 .. 216
3500
4.,'\170
50.050
".!5 .... 84
13 .. 993
14 .. 490
l(t .. 981
15 .. 484
l5*981
3600
50 .. 190
45 .. 611
16 .. 418
3100
noD
4 .. -910
4.970
4 .. 910
50 .. 321
4'> .. 139
45 .. 061
16 .. 975
17 .. 412
3900
4 .. 970
" .. 588
45 .. 981
46 .. 097
11~96"
50 .. 037
50.957
51 .. 073
51 .. 188
46 .. 2H
46a123
46 .. HZ
46.5]9
1t6 .. 643
)300
4~9n
4000
4a970
41C10
4200
4 .. 970
4 .. 970
4 .. 910
4 .. 969
4 .. 969
4300
"c.
4500
4600
4100
UOO
4900
5000
.... 969
4 .. 969
4 .. 969
4 .. 969
4 .. 969
50 .. 459
50.11"-
!H .. 299
~51
.. 40.
51 .. .51'5
5l~620
45.352
-2 ... 5.
-2 .. 616
-1 .. 410
-2 .. 08)
-1.567
-leo497
-1 .. 435
-1.379
46 .. 746
0\6 .. 80\6
46 .. 945
15 .. 817
15.875
15*949
l6 .. 041
16 .. l4,8
-1 .. 130
-1 ...le5
-1 .. 245
-1 .. 209
-1 .. 176
12 .. 205
11 .. 726
16&271
U .. 'UO
1l~2'U
16~5M
10 .. 16L
16 .. 732
16 .. 915
-1.147
-1.121
-1 .. 097
-1 .. 076
-1.056
10 .. 216
9 .. 783
9 .. 300
8~11109
8~316
18 .. 466
7 .. 822
18.030
18 .. 963
7 .. 326
6 .. 830
6.311
18.291
18.566
18 .. 851
1'9 .. 148
19 .. 456
Hl..460
19 .. 951
20~451t
5 .. 831
20' .. 951
5 .. 329
Zl .. 448
21 .. 945
22 .. "42
22 .. 939
23 .. 436
4.816
4.322
3.8Ui.
3 .. 309
2.199
23 .. 933
2<1, .. <1,30'
2.289
21t .. 921
1..262
0.746
51 .. 723
'51 .. 823
U .. OH
4 .. '969
"' .. 969
.... 969
-4 .. 969
4 .. 96'
51 .. 921
41 .. 229
41 .. 320
47*409
41 .. 497
25 .. <1,2""
'52 .. 291
4-l .. 5e-;
25e920
0.228
5600
4 .. 969
4 .. 969
52 .. ]II!I6
0 .. 669
2fh411
-0.291
5800
5900
6000
4 .. 96'
52 .. 414
52 .. 560
52 .. 645
52 .. 729
'\7 .. 152
41 .. 1!l34
26e914
21' .. 411
41 .. 915
27 .. 908
47 .. 995
21 .. <1,05
-0 .. 8U
-1.338
-1 .. 864
-2 .. 394
'5100
5200
'5)00
5400
55()Q
" ..
4 .. 969
4 .. 969
52 .. 018
'52 .. 112
52 .. 205
,,1 .. 136
U.Bl
l7.322
11 .54S
17.71l
1.717
1'9.114
20 .. 106
20."1
20 .. 799
21.160
11.533
21,,,916
22 .. 3Q7
22 .. 709
23 .. 121
23 .. 542
23 .. 972
24 .. 411
24 .. 159
25~n7
kca.l/JlOl
(I -
0.09 kcal/lBllOl
ra..ntUll!. Weights
!.i~
.Ii
181
Heat of Formation
The heat of foX'ma.tion is calculated from an adopted electron affinity of O(g) of EA=1.462:1::0. 003 eV (33. 7l!UO. 069 kcal/mol).
This value has been recommended in :the critical compilations by Hotop and Lineberger (1) and Rosenstock et a1. (!). The former
q) has an excellent discussion on the experimental and theol'etical determinations of ~A(O), Addition.a1 diecuesion is given
by Kassey
(~)

The ground state and the fine_structure separation (lBl1:iI cm- I ) foI' O-(g) has been experimentally determined; a thorough
discussion of the relevant work is given by Hotop and Lineberger (1). Hassey (,,) lis1:ed the hyperfine splitting of the ground
state as '226 cm- 1 based on II. quadratic isoelectronic extrapolation-:- Use of thi; value would decrease the entropy at 298.15 K
by O. 04 gibbs/mol. The thermodynamic functions of the negative ion are calculated using the recent CODATA fundamental cona1:ants
C.!> and assuming that o-(g) is an ideal monatoinic gas.

A cOIl!.p.1rison of the isoelectronic sequence _ O-(g), F(g). Ne+Cg) - would suggest that stable electrOnic states may exist
These levels would greatly affect the entropy. However. lacking anY experimental evidence
below !:ACO). i.e. below 12000 em-l.
as to the stability of these levels. we assume no at-able excited states exist.
(')
::t
References
L
H. Hatop and. W. C. Lineberger, J. Phys. Che.m. Ref. Data !.. 539 (1975).
2.
H. 11.. RosenstOCk. K. Draxl, B. W. Steiner. and J. T. Herron. J. Phys. Chern. Ref. Data ... Supp. 1 (1917},
3.
4.
2600
2100
15.99995
-6 .. 015
22 .. 411
22&01'\
21 .. (6)
21 .. 246
ZO .. 8Z5
ZQ .. 399
.9.968
19.534
"4 .. 724
45 .. 123
e. 09
2P312
5 .. Q63
25.210 :I:
bet;98.1S :: 214.322
529S.15 = 37.687 :t 0.008 gibba/JIIICl
T.""
.0.
zoo
<
ION
GFW
(mEAL GAS)
OXYGEH UNlHEGATIYE ION (0-)
:I>
en
rn
E. R. Cohen and B. N. Taylor. J. Phys. Chern. Ref. Data !,.. 663 (1973).
H. S. W. Massey, "Negative Ions," 3rd ed . Cambridge University Press, Cambridge, 1976.
~
:I>
-h03'
-leOl]
-1 .. 009
-0 .. 996
-0 .. 985
-0 .. '975
-0 .. 966
-0 .. 95&
-0 .. '951
-Oe9U
-Oe939
-0 .. 935
-0.931
-0 .. 928
-0 .. 925
-0 .. 923
-0.921
-O.'ilZO
-Oa919
-0 .. 919
-0 .. 919
-0.919
-0 .. 920
-0 .. 921
-0 .. 922
June 30, 1965; Ka'rl!b 31, 1977
a-
S111.F'UR MONOXIDE (SO)
SULFUR
!\ONOXIDE
(I DEAl
GAS)
....
T. It
,z
.......
III
~....
:-
0 .. 01]
0..151
1 .. 521
58 .. 3'14
58 .. 036
58 .. 539
" .. 61S
60 .. 110
61 .. 727
Sen,
1 .. 830
64 .. 'tl9
65 .. $16
1500
... 9!1~
66 .. 192
1600
UCO
1100
9 .. 0n
9 .. 071
9 .. il8
9 .. 191
9 .. 2S6
66 .. 112
61' .. 120
61 .. '41
68 .. 136
68 .. fIlO
... 313
6' .. 263
59 .. 0).l1li
S9 .. \1'6
59 .. 9).4
2 .. 31.8
3 .. 131
3 .. 971
4.119
5 .. 6 lEt
' .. 541
l .. U4
8 .. 294
9_180
lO .. (1)
--
4Q'
.... ltp
I .. Z00
1.. 200
-o .. n.
IIIIIlIFtfUn
1..119
-2.95'
3 .. U1
J .... 1
n,
1l .... ' "

1 .. 191
1. .. 19.
0 .... 17
-0 .. 056
-0 .. 494
-0 .. 16"
-1<\ .. 25-\
-U .. 251
-1 .... 2419
-1 .... 245
-14 .. 240
-141 .. 23-4
-U .. ZZ6
-14' .. 211
-141.205
1 ..
l .. HO
1 .. 620
1 .. 564
-14 .. 052
-14 .. 0l0
.... '511
9 .. 615
n .. n.
1l .. 6oU
61 .. 480
63 .. 115
9 .. 6S7
9 .. 6t6
71 .. 992
..... 06)
12 .. 331
lZ .. 6bO
6 .... 3 ..Z
6 .... 614
19.. 32)
-13 .. '86
2C.218
21 .. 2.31
22 .. 201
21_169
2 .... 140
-U .. 1iI1H
-Boon ..
-13 .. 712
-13 .. 914
-13 .. 116
-13 ... 836
-13 .. 196
'9 .. 767
'12 .. 980
n~291
6'5 .. 136
65 .. 3&8
HOD
13 .. 5'113
73 .. 886
74 .. 172
".634
65 ... 814
25 .. 115
26 .. 0'J3
21_075.
28 .. os,
29 .. 046
3600
HOD
9 .. 902
9 .. 923
n .. <\SI
66 .. 108
30.. 035
74 .. T23
74 .. 988
66 .. 337
n .. 026
-13 .. 531
-U .. ~94
66 .. '61
66 .. 181
66 .. 996
32_019
33 .. 015
3~ .. 011
-U .. 450
67 .. Z06
67 .... 12
67.614
67 .. 8U
68 .. 007
35 .. Ql0
36 .. 010
37 .. 011
38 .. 014
~OOO
15 .. 499
4100
9 .. 99)
15 .. 745
4200
4300
10 .. 007
10.. 021
15 ... 86
16-..22.2-
"~OO
10 .. 035
10 .. 048
4500
....
16~~52
16.. 678
16~899
~700
10 .. 062
10 .. 016
71 g 328
4900
5000
10 .. 090
lO .. lO6
10 .. 122
10 .. 141
10 .. 161
10 .. 183
71~9411
10 .. 208
11 .. 522
1I!I .. 7l0
UOCl
510G
'1200
5100
5400
5500
5600
5100
5800
5900
6000
10 .. 236
n~U5
71~536
11 .. 140
78 .. 133
"8~312
6"~81i!1
68 .. 19'
68.J85
68m510
68 .. 75-0
68 .. 928
-U .. 665
-13 .. 62'5
-13 .. 582
'1-\'
1 .. 513
-1,,1 ... "2

-17 .. 571
-11 .. 11.5
-11 .. 852
-17 .. 990
1 .. 4"
1 .. 42)
1 .. )83
1 .. H5
-11 ... 131

-U .. 271
-18 .. "'1
-18 .. 560
-18 .. 101
1 .. 211
I .. Z~8
1.. :Ul
1 .. 2.20
1 .. 168
1 .. 145
1 .. 122
-U .. 276
-13 .. 233
-l'i .. 6Dl
-19 .. 159
-19 .. 916
1 .. 0~5
1.. 028
1 .. 012
-13 .. 192
-13 .. 150
-20 .. 011
-20 .. 226
0 .. 997
0 .. 982
40 .. 024
-13 .. 109
41.031
"2 .. 0]'9
43 .. 0'"
-20 .. 386
-20 .. !!"!!
-13 .. 027
-12 .. 987
-20 .. 106
" .... 060
-12~9418
-21.026
0 .. 969
0 .. 955
0 .. "'3
0 .. 930
0 .. 919
4'5 .. 073
416.088
47 .. 106
-21 .. 181
-21 .. 3<\'
0 .. 191
0 ..... 1
0 .. 8n
0 ... 86.
19.018
-13 .. t\06
-13 .. ]62
-13 .. 3U
-1.1 .. 068
-20.862
1 .. 101
1 .. 082
1 .. 063
69 .. 103
69 .. 275
69 ..
69 .. 610
..... 125
-12 ...908
-12 .. 169
-U .. I29
-1.2 .. 190
69 .. 174
'9 .. 147
-12 .. 749
-21 .. 51"
-21 .. 676
-21 .. 842
-12 .. 109
-12 .. 661
-12 .. 625
-22 .. 1 J'~
-22 .. -"1
0 ... 8'59
0 .. 350
O.. 8U
-12 .. 581
-22 .. 512
O .. 8H
-12 .. 535
-22 .. 61'6
0 .. 826
4"
U~895
69 .. 935
50 .. 173
10 .. )02
1' .. 071
19 .. 256
7t .. 4])
79 ..608
70 .. 094
10.250
70 .. 405
l'O.SS6
51 .. 201
52 .. 233
53.. 269
54 .. 310
-22 .. 001
.1.
b 1 t+
3
1. 110
A3n
3 l
A I1
2
8 3 :;-
C'.
6350
Electronic State. and l'Iolecular Constants

-1
!!!e!.a t cm- 1
em-I
~~
.!ie'
1148.19
6.12
(1148.19]
['.12J
O. non
-1
~~
1."811
0.1119
0.00635
1.5005
10510
1067.66
7.'
0.70261
38292
415.2
1..
0.SaS7
0.0194
381155
413.3
1..
0.5107
0.0194
38616
1112.7
1.7
0.61611
0.0204
111629
630.11
112200
170
..
"
[OJ
!:e~
0.005711
[0.00574)
0.502
(0.5]
1.49~
,.:z
c...
1.6094
0.0062
,.
1.175
[OJ
2.2
."
-4
Heat of Formation
to 16.00 eV.
0 ... 901
Using the latter and the ionization energy of SO given by Jonathan et a1.
eg)
of 10.34:1;0.02 eV lind the relation
.dHfO(SO.g) :: DO(OS-O) - 1/2 DO(02) + l!.Hf'O(S02,g), one obtains lI.Hf3'SO,g) '" 1.20%0.5 kcal/mol.
The vibrationa.l and ro'tational constants of the respective electronic levels were taken from Rosen (12).
"Qt;Q;Q~giexp(-c2ilT).
The National Bureau of Standards prepared this tab~e (.!.Vv bY critical analysis of data existing
Using molecular constants and l!.Hf o selected by NBS ( l l ) , \ole recalculate the tAble in terms of 1973 fundamental
in 197~.
constants (!.::). 1975 atomic weights
::D
!II:
g
::z::
!II:
I'll
~I'""
~
as
I'""
I'll
The thermo-
dynamic functions are calculated using first-order anharmonic corrections to Qi and Qi in the partition f;:;ction
Q
::z::
I'll
jI)
Heat Capacitv and Entropy
1 .. 193
-18 .. 855
-19.. 002
-19 .. 152
-19 .. 3M
-1'.. 452
10 .. 261
10 ...n l
lO .. 31!13
10 .. 431
2 .. 337
-16 .. 1'19
-16 .. 91'5
-11.. 046
-11 .. 176
-17 .. 30'
-14 .. 101
-14 .. 010
U .. 4Z9
18 .. 313
-16 .. 286
X.3:;-
Ii
']). that em.ploys princiPfl,l1y spectroscopic data: fr.Hf8(SO,g) = 112 D (S2) .. 1/2 D (0 ) - D (50) ... 112 .dHfg'S2. g ). The data
O
O 2
O
employed a.re as follows. Ricks and B4rrow (~) give DO(S'2;) = 100.S9:tO.Ol kcalhnol. Brix <lnd He.rz,be.rg (~) give D'O(02) ,.
1l7.97:t0.046 kcallmol.
On the baElis of analysis of spectroscopic data to 1964. JANAF (~} gives DO(SO) :: 123.5:0.3 ked/mol.
NBS '2,) gives 6Hf OCS 2 ,g) " 30.6S.tO.2 ltc.al/mol. Assuming the dissociation products of SO are S(l D2 ) and O(3 P ), Colin (.),
concludes Do(SO) :;: 123.56tO.23 kcalhnol. A systelMtic error of 0.65 kca,lImol i=;; incurred if the assumption is wrong. Support
for this assumption is 4S follows: 1) Okabe (1) concludes that De'OS-O) '" 130.06:t0.5 kcal/mo1 assuming the prediesociation of
502 is to ground state products. Using flHf(j(S02,g) ': -70.336 xcal/mol from (~) and the relation: 6Hf3CSO.g)::; DO(OS-O) _
112 D'O (02) + AHfg(S02'S), one obta.ins AHfO(SO,g) = 0.7:0.7 kcal/molj 2) Assuming the threshold energy for fluorescence of SO,
217.000.7 kcal/mo1 (see Oxabe (~), corresponds to the minimum energy for the reAction OSC1 = SOCA 3 n ) + 2 CH3P312) and
2
o
using 108.103 kcal/mol fOl''the difference in energy between 'the lo\olest vibrational lellels of SOCA 3 n ) and SO(X 3 E-) (Colin (!
o
one obtains AHfo(SO.g) = 1.3tO.7 kcal/Jl!.ol. This is based on l!.Hf(j(OSCl .g) ::; -50.07 kcalfmol (~) and D(jCC1 ) '" 57.177:t:O.005
2
2
kcal/mol given. by Douglas et a1. t~), 3) Re-examination of the photoionization-yield curves of so; and 50+ obtained by
Dibeler and Liston q.Q) suggests that their reported threshold for SO ... 50+ .. 0 + e- should be increased from 15.81.t0.02 eV
2 .... 5
1 .. 821
-16 .. 163
-1
The selection for fr.Hfg of SOCg), 1.2.10.3 kca,l!lfIOl. was derived from one of the two independent means, pointed out: by Okabe
-16 .. 660
" .. 555
kcallmol
1.2 :t 0.3 kc&1/11101
2 .. 1856
2 ..656
-1" .. 131
16..~e9
15~246
6?'
3 .. .114
14 .. 626
62 .. 202
05911t
os
3 .. 092
61 .. 496
62 .. '5311
62 .. 861
63 .. 115
9 .. 961
9 .. 971
-15 .. 561
-U ..
-15.1'8
-1'5 .. 920
-U .. OU
2 .. .20.
2 .. 094
1 .. 992
1.. '02
61 .. 85S
to. 3
1. 2
AHf~98.15
~8.
3 .. 120
-16 .. 410
69 .. M7
9 .. 943
' .. M'
....
'n
-U.. 534
10 .. 115
10 .. 511
1C .. '05
ARf3 ::
0.3 kc:a.l/lOOl
State
.....
-10 .. 671
-12 .. ]21
-U .. ZOl
-1.5 .. :121
-1'5 .. ,"0
-14 .. 154
-14 .. 190
:I:
53.020 .t 0.01 gibbe/mol
! .. 6t!
3 .....
:5 .. 90'
-U .. l13
9 .. 169
9 .. 733
-5.. 069
-7.109
-1. ""3
10 .. 911
H ... n
1.2_781
13.104
' .. 423
9 .. 4"~
9 .. 524
-5 .. 030
60 .. 137
61 ... 124
bO .. 3J4
:=:
GFW z:
SYJI1fiCItry Number :: 1
<WI'
9 .. 798
9 .. 828
9 .. 855
9 .. 880
3900
0..000
!Ii3 .. 107
U .. .n5
noD
III
-0.696
'UG'"
8 .. 765
l~OO
...
-2 .. 081'
-1 .. )92
53 .. 020
UOO
.liOO
3200
::u
111"'-"'_
5J .. 064
55 .. 185
51 .. 50'9
8 .. 526
8 .. 61.7
S298.15
, . .. 901
62 .. 631
:noo
51 .. 611
53 .. 020
63 .... 56
ZttOG
2700
2800
2900
3000
::r
7 .. 211
7 .. 5'3
7 .. 846
SJ .. Q20
" .. 2M
8 .. 695
2400
2500
CD
67 .... '
"
21lZ
INFINITE
1100
1l0O
2200
2)00
(')
6 .. 95.
------
-(G"-Ii"_lIf
54 .. 4'0
55 .. 134
U .. 16S
56 .. 373
" .. 955
2000
,.
0 .. 000
" .. 165
'0 .. 192
8 .. 087
1900
'<
0 .. 000
8 .. 21]
1 .. 414
........
"II
S'
1000
::r
Cp'
6.0
c..
..
~-----~
no "; 1'1.3.5
os
(SO)
6fN-48. 0594
(IDEAL GAS)
'1.l.
and cut'rent JANAF reference states for the e1em!nts.
.....
If.O
CD
....,
(I)
c::
-a
-a
References
L
H. Okabe. J. Chem. Phys. 56. 3378 (1972).
2. J. H. Ricks and R. F. Barrow, Can. J. Phys. 117, 21123 (lS69).
3. P. Brix and G. Herzberg, Can. J. Phys. 32, lIT (1954).
4.
D. R. S'tull and H. Prophet. "JANAF Thermochemical Tables," NSRDS-NBS 37, 1971.
5.
D. D. Wagman, et al" U.S. Natl. Bur. Std. TN 270-3, 1968.
6. R. Colin, Can. J. Phys. 1j.7, 979 (1969).
7.
H. Oube, J. Amer. Chem.-s'oc. 93, 7095 (1971).
8. H. Okabe, J. Chem. Phys. 56, 3!rs (1972).
9. A. E. Douglas, C. K. Koeller, 4nd B. P. Stoicheff. Can. J. Phys. 41, 1174 (1963).
10. lJ. H. [libeler and S. K. List.en, J. <:hem. Phys. 1.\9, L!.S2 (lS6S).
11. N. Jonathan, D. J. Smith, and 1<. J. Ross, Chem."t5hys. Letters 9, 217 (1971).
12. B. Rosen, "Spectroscopic n",1:4 Relative to Diatomic Molecules, "Pergamon Press, Oxford. 1970.
13. S. Abramowih et al., U.S. Nat1. Bur. Std., Rep't. 10904, 239. July. 1972 .
14. CODATA Task Group on Fundamental Cons't.an'ts, CODATA Bulletin 11. Decelt'lber. 1973.
15. IUPAC Commission on Atomic Weights> Pure App1. Chem. ~, 75 IT976).
I'""
rn
!II:
rn
z:
-4
Dee.. 31, 1960; June 30, 1%1; Dee. 31, L96S;

June 30,1971; July 31, 1972 (NBS); June. .30, 1977
os
....
III
CIII
...,
CD
I\)
c.n
CD
I'\)
Q)
~
~
r~
~
..
:'"
...
~
Ie
(REfERENCE STATE -
OXYGEN. DIATOMIC (0;2)
DIATOMIC
OXYGEN;
(REFERENCE
S TAT
(02)
____ ...1>0'''''''---0
100
'00
lOB
300
400
500
bOO
1(0
800
900
lOCO
HOD
1200
lJlIQ
p.oo
l'.iOO
lbOO
1700
IdOO
1900
2JOO
-(c<>-w...)/f
4BI"
",9.045
4'isOO5
49.0<\9
5l.090
52 .. 721
,,9.005
G.on
49.283
49.812
oJ .. 723
54.097
5:'.296
500.415
51.028
51.029
5.l .. 209
52 .. 764
2.209
0.000
41 .. 3'ii5
46.218
... 9 .. 005
INflll4(fE
7.021
7
~O2'3
7 .. 1%
7.431
1 .. 670
1 .. 883
8 .. 062
8.2li
6.334
8.431
8 .. 525
a.bOl
8.670
8.734
S.NS
a .. 5S3
8.909
8.965
9.020
56.300
51.319
'is.190
58.990
59.728
6,J'''13
61.053
Qi.6'S)
6.?i::l9
6Z.75"
6j.262
b3~H5
6".206
55~206
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
,).000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
a It;g
0 .. 000
b l r 't
54.7"
55.185
8.833
9 .. 703
o~ooo
55.607
56.0ll
56.1t(hl
56.774
57.134
LO.580
1l.ij62
12.350
13.244
14 .. 143
0.000
0 .. 000
0,) .. 000
0.000
0.000
4b.b13
60~ 966
61.309
59.055
S9.341
59.620
bl~641
5~.8'91
b1~963
60.15~
31 00
3200
3300
3400
3500
9~
572
9.61 ..
9.655
9 .. b94
9.731
68 .. 216
66 .. 581
68 .. 817
6C;.166
6C;.447
60 .... 11
60.602
bO.90b
61.HS
61.318
3000
'HOO
3800
3900
4000
9 .. 768
9 .. 802
9 .. 830
9.86a
9 .. 900
69.72Z
6<ji.990
6l.606
61.81;9
b2.047
62.261
62.470
HOO
4200
4300
4400
1}.9JO
9.960
71.003
9~990
71.477
10.011}
10.048
71.707
48CO
491>0
5000
2:dOO
5 .. 426
0 .. 000
0 .. 000
0.000
J~OOO
9.331
9.381
9.4)'5
9.482
9.'528
2:900
3000
2.9d1
3 .. 185
't.5'99
0 .. 000
0 .. 000
<> .. QOO
2600
2100
O~OaQ
O~O()O
0 .. 000
0.000
0.000
0.000
0.000
0.000
0 .. 000
0 .. 000
0.,000
0 .. 000
0 .. 000
0.000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o~ooo
0.000
0.000
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
a~ooo
O~OOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O~O,JO
0 .. 000
O~OOO
O~OOO
57.482
15.a48
o~ooo
57.8!7
58.liol
LS.958
16.874
11 ~ 7'95
18a 721
(J.OOO
19~652
0 .. 000
20 .. 588
21.32'9
Zl.475
23 .. 426
O~OOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O~OOO
O~QOO
O~OOO
O~OOO
0.000
24~3bl
O .. UOO
0.000
l~.HO
()~OOO
O~OOO
26 .. 303
1;7.271
28.2-42
0.000
O~OOO
0.000
0 .. 000
0.000
29.217
lO~ 196
31.173
Q~OOO
l2~1b3
O~OOO
O~OOO
0 .. 000
0 .. 000
0.000
0.000
33~
151
O~OOQ
0 .. 000
O~OOO
143
35.131
lb. 135
37 .. 135
38.138
O~OOO
Il .. OOO
0 .. 000
0 .. 000
o~ooo
o~ooo
O~OOO
0 .. 000
0.,000
o~ooo
0 .. 000
0 .. 000
H~9J3
62 .. 675
62.817
63 .. 07.<9
63.207
63 .. 455
0.000
O~OOO
10.071
10 .. J.07
10.137
10.168
10.200
72..154
12.371
12 .584
12p793
12.999
63~64"
39~
63. Sol5
64 .. 008
64.185
64 .. 359
5100
5200
5300
5400
5500
10 .. 232:
10.267
10.302
10 .. 340
10~ 319
13 .. .201
13.401
73.S'll:.
n~ 78'9
73.919
64.531.
f;4 .. 699
64.865
65_029
65.190
5600
5100
5500
5900
6000
10 .. 420
10 .. '1164
10.510
14~167
65 .. 348
65 .. 505
65.659
65.811
65.961
4500
4600
4700
lO~558
10.609
lO.Z52
10.SOt!
10.).158
7l~243
14 .. 352
H .. SH
1't .. 714
llt .. 892
O :;
02
0 kcalimol
AHf'298.1S :; 0 ked/mol
34~
O~OOO
0.000
O~OOO
0 .. 000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O~OOO
145
40_154
0\1.106
42.[81
1t3_200
0.,000
OpOOO
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
0 .. 000
Q .. OOO
O~OOO
0 .. 000
0,,000
O~OOO
Q .. OOO
44 .. 221
45.246
46 .. ;,:75
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
OcOGe
OsOOO
OcOOO
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0. .. 0.00
0 .. 000.
OmOOO
0 .. 000
emooo
H~30l
",8.343
49~383
SO.Ul
51 .. 1t76
52 .. 5029
53~587
Elec'tronic and Molecular Constants
0 .. 000
., ~9b9
5t1.455
58.160
boHf
0.043 kcal/mol
Los Kp
0 .. 000
0 .. 000
0 .. 000
6.165
7dll
6lo.b48
65.071
eS.478
65.d1Q
M.l4ij
1 .. 454
AGI"
0 .. 000
54~283
9.01')
9.iZ9
9.182
9.235
9 .. 287
117.968 i
S298.15 '" 1.19.005 .!: 0.008 gibbs/aoI

SYlllDletry Number' '" 2
0.000
53.294
53.800
2100
ZZOO
2300
.2400
.2500
DO:':
9988
'to 6000 K Ideal Gas
_----kcal/_
0 .. 000
0,.000
O .. OUO
0.000
o~ooo
6~961
"fW~31.
-2.015
-1..381.
-0.685
0,,000
S"
6,.951;1
K"-W'_
cp'
T."K
GAS)
IDE A L
GFlrI '" 31.9988
IDEAL GAS)
0 .. 000
State
Ie a cm- l
&i
X 3r -
-1
~~
1580.1932
Vibrational -1
Anharmonicity I C'.M
Iilexe
11.9808011
e Ye
weze
0.0Lj,1414736
-1. 21274BxlO- 3
llI
7882.39
13120.9085
c lI:~
32664.1
[1509.3]
11.432.6661
794.29
wexe [12.9]
wexe
13.9336
weY e
-0.0143
tIlexe
12.736
_0.2444
weY e
weze
C 38 .
u>
A 31::
3r~
34319
35007.15
49358.15
[750J
799.08
709.05770
Wck
1.1445622
-1
-1
_1
~i~
~~
!!i~
0.01593268
6.4061055xlO-
-'1. SI.46158xlD- 6
1.4263
0.0171
1.4000796
0.9155
0.018169303
-4.294l92xlO- S
0.01391
5
[4.97xlO- J
5.356X1O-
O.077xlO~6
6
[lO.SkIO- ]
-0.000740
0.00055
[14]
wexe
12.16
weY c
-0.550
wexe
10.614080
weY e
-0.059212435
z
e. e
-0.023974994
!e~
[0.91J
[0.014]
0.01416
0.910SJ
4.79>:10-
-0.00097
0.818975
_0.3UxlO- 6
0.10x10- 6
fI)
Heat of formation
l>
Zero by definition.
The thermal functions are calculated using the program. of McBride and Gordon
(1).
The contributions of vibrational
anhaMnonicity, rotation-vibration interaction, and centrifugal stretching are calculated via the procedures given by Pennington
dnd Kobe (3).
In this proCedure the energy levels are calculated as follows:
c, '" T .. G(v) _ G(o) ... By J(J+l) - Dv J2(J'tl)2
0
where Gev)-:; !.il (v+1I2) _ W x {v+lIZ)2 .. w y (v+l/2)3 ... W -z (y+l!2)4 and B :; Bl. _ 0. (v+ll2) 't o. ... (v ... l/2}2 + ()3(V+112)3 and
e
i
(! e
e e
e e v e
1
3 2'
011 :; De -+ r
Bi (v+l/2).
\./here a value of De is not available it is calcul.ated to be De = ~BeJwe
3
i
Molecular constant data in the table above is from Krupenie (~) with the exception of Be and 1:1.1 for the C 6 ui
state which we ha.ve estimated by analogy with neighboring states of the stune electron configuration. tlectronic levels above
&0,000 em-I given by Krupenie are not included since they make negligible contributions to the thermodynamic properties at:
6000 K.
The value of S'hs agrees exactly with the CODATA recommended value (~).
I t also agrees with the .... alue!; of McBride et al-
e..) and Gurvlch et a1. () within the stated uncertainty.
The unceT'hinty in S298 is due to uncertain-ties in fundamenta.l

constants (particularly the gas constant}, the atomic weight. and the ground sta"Ce molecul.!lI' constdnts- At high temperatures,
further uncertainties arise fI'Om excited state moleculaT' constant:<: and approximate procedUres used to ..,cc:ount for higher
vibrational-rotational levels of all st:6tes. Despite these increased uncertainties our values of So a~ within 0.016 (5000 K)
and 0, {l3S (5000 K) gibbs/mol of those c"lcula:ted by superior methods (~ ..) using older molecular cons"t:ants.
References
1. B. J. McBride and S. Gordon, NASA TN D-1.I091, 1967.
2. P. H. Xrupenie, J. Phys. Chem. Ref. Data 1. 1.123 (972)'
3. R. E. Pennington and K. A. Kobe, J. Chem.t:'hys. 22, 141>2 (1954).
4.
ICSU-CODATA Task: Group. J. Chem. Thertillodynaaics 4," 331 (1972>::
(')
:::r::
l>
0.0119225
_6.30412xlO-1.4
~:~: ~~~~~: ~: ~~~!~~~~~o~h!~r:i.~~r~~x!~~~~i~A~~;:;:f~!o;9~~divid\la1
Substances. Vo:tume I. Ci!lc:ulation of

the Thermodynallic Properties," English Translation, Reports AD-SS9660. AD-659559, AD-659679 (a.va.il-. NTIS), 1967,
Volume II, Russian ed, ~ Moscow, 196Z.
Det!. 31, 1960; Hard! 31, 19&1; Sept. 3D, 1965,

Hard>
O2
OXYGEN DIATOHIC UNIPOSITIVE ION (, +)

2
OXYGEN
( JDEAl
DIATOMIC
GAS)
UNIPOSITIVE
(02+ )
ION
S~9a .15
= 49.26
'.0
5
2
X Il
900
1000
HOD
1200
1300
1400
1500
CD
iii
1I
:"
C
"
50 .. 648
Z~
162
281 .. 302
51.241
2~915
-100 .. 580
-85.930
3~oel
281 .. 71)
2~2 .. 2U
282 .. T17
28) .. 191
276 .. 133
275eZ33
51.833
52 .. 391
52.938
214.. 266
-74 .. fI25
273 .. 240
-11)6.351
58 .. 998
53 .. 454
33.941b
8 .. 231
8 .. 332
8 .. 417
59.718
60 .. 389
8~490
61 .. 015
67.988
68 .. 274
9 .. 0>
9 .. 055
9 .. 067
69 .. 3.3t>
3800
3900
4000
4'00
.. 00
.. 300
8~b96
'9~O19
9 .. 091
9 .. 103
9 .. 116
9 .. 130
62 .. 157
63 .. 176
63 .. 6"7
64 .. 096
67 .. 390
67 .. U4
68 .. 551
68 .. 820
69 .. 081
69~'84
69 .. 826
10 .. 061
10 .. 291
10.. '16
7!lonS
10.. 950
""oHtI
5.281
6.098
6.921
7.164
8.6D9
9.462
5<1>.. 416
5"' .. 866
55 .. 295
55,. 10J
56 .. 102
56 .. Ul
10.320
U~181
12.050
12.922
B~ 797
'6 .. 846
57 .. 197
Sl~'536
858
zaO .. H7
281 .. 606
284 .. 10\)
284 .. 621
2850 .. 100
285 .. 57'9
21J6 .. 051
286 .. 53,.
281 .. GB
287.,.85
Z8i .. 9'58
286 .. 428
288 .. 89'5
272 .. 163
-59 .. ltaO
lil.-On
2(,9 .. 867
268.. 65<;
267 .. 413
266*U3
-'3 .. 849
-49.14>9
-45 .. 165
26" .. 821
-)f'hllZ
-33 .. 612
~31 .. 62't
-29 .. 988
-28 .. 33"
2U .. 41'9
lU .. IO'
260 .. n2
259c291
58 .. 1 J9
58 .. 48'5
58 .. 181
1"'.615
15.556
16.43'9
H.32S
18.. 2:12
595068
59. 3~6
59G617
59 .. 819
60 .. 135
19.102
19.994
20 .. 887
21 .. 781
22. &78
291 .. 187
291.636
60.383
60 0620b
60.862
61 .. 092
61.316
23.'75
24 .. H<If
250.. 314
26s2.76
21.118
292 .. 96)
293,.399
29) .. 83"\
294 .. 264
294J1. .. 69]
61 .. S35
61.750
61 .. 959
b2 .. 164
28.082
28.981
29.893
295.. 113
295 .. 541-0
30.
aoo
295 .. 961
296 .. 381
62.364
31 .. 709
2965198
62 .. 560
6Z.752
62 .. 940
32.619
33.530
]4 .. 442
35 .. 355
36.271
291.213
l'H .. f)Z6
2988037
225.:310
221.612
~a5"&
220.069
298 .. 851
21a .. Z8~
299.264
299 .. 669
300 .. Q74
216.488
214 .. 68]
212 .. 8n
300~418
211 .. 051.
20' .. 221
'51 ~663
-lSI .. 713
-41~7"
-38 .. 715
251 .. 841
256.. 379
25 .... 8190
253 .. H2
251 .. 1'11,
-26 .. 814
-25 .. 469
-24 .. 220
-.23 .. 073
250 .. 30,
248 5 1 "
-21 .. 0",,0
~20 .. U~
292.082
2"7 .. 105
245 .. 569
-18 .. 506
29<'~52~
243 .. 951
-17 .. 172
289~359
289 .. 821
290.. 280
290 .. 135
-22~Ql1
-19 .. 292
235.690
-14 .. 205
232 .. 29....
230 .. 519
-13.121
223 .. 853
227 .. 117
2ZI. .. U5
9 .. 211
9 .. 231
9 .. 252
11 .. '567
1'1. .. 165
11 .. 959
72 .. 149
72 .. 335
63.483
63 .. 657
63.828
63 .. 996
64 .. 161
37~ 187
38 .. 106
39 .. 026
.39 .. 94&
~ .. 812
300.880
9 .. 215
12 .. 519
64.323
9 .. 300
9 .. 326
9 .. 354
72.699
64 .. 482
30). .. 282
30.l. .. bSZ
64.6319
302.082
205.. 539
203 .. 616
~1 .. 6)8
72 .. 377
71 .. 0'1
41 .. 798
42.111
43 .. 658
201 .. 8.21;
1l~223
'" .. '592
45.. Sl'9
3O~0481
9 .. 355
64 .. 793
64 .. 945
302 .. 819
199 .. 959
-8 .. 168
-7 .. 946
9 .. ~1.1
9 .. 451
13 .. 559
65 .. 094
obS .. Zlt1
65.186
65 .. 529
65 .. 610
"\6 .. "9
1tl.413
01\8 .. 360
49~ 311
50 .. 265
301.275
303 .. 611
.304.066
30'- .. 46'1.
198.. 012
196.202
'1.94.. 312
'1.92 .. 411
190 .. 516
lO4 .. 8S5
1.117123
1.104320
0.01545611.6
1.31816042
A'2rru
40070
89B.17
13.569
1.06297
0.205830
1.408220
1.19191
1196.913
17.131!56
1.281297
0.0220671.17
1.2796516
Heat of Forltloll:tion
The adopted value for the heat of formation of 02 +(g), hHfO
= 27a.37~D.2
kcal/mol is th"t recommended in a critical review
on the energetics of gaseous ions by Rosenstock et al. U). This value is derived fN)JJI. ionization potentials t\eteI'1l'lined in the
photoelectron spectrum. of 02 by Edqvist et 1'11. (!). the
values are I2.07ltO.OOS ev for the x2n3/2g state and 12.095:10.005 eV'
2
for the X 11 1 /2g state. The Mifa value is converted to a lll:!f
value for 02 +(g) by including enthalpy differences (H - H
)
29B
O
29S
for 02+(g), 02(g) and e-(g). llHf 298 differs from a rOOJD tempera'ture threahold energy due to inclusion of these enthalpies and
to threshold effects discussed by Rosens'tock et a.l. t,!). 6Hf
should be changed by -1.481 kcal/mol if it is to be used in
298
the ion convention which excludes the enthalpy of the electron.
IP
The electronic and JI'I01ecular constants aril- from the critical ril-view of J<rupenie (~).
207 .. 384
Electronic levels above 50000 crn- l

The
therrnodY~7c functions are calculated using first-order anharmonic corrections 'to Q i and Q i in the partition function
Q '" QtfQ~Qvgiexp{-C2EilT}.
c..
:I>
:z
:I>
."
......
::J:
::D
iii:

given by Krupenie are not included since they make negligible contributions to the thennodynmric properties at 6000 K.
iii:
The ground state is taken to be 2U J /

with a separation of the ground state doublet levels of '\,.200 cm,-1. The hypothetical
2
2n state without spin-orbi't splitting woul~ be 100 cm,-l higher (!). Such a shift of the electronic energy levels does not
significantly 8.1 tel" the theI'JM.l functions. The main source of error in the S298 value lies in the neglec't of a more eXBc1:
treatment of the splitting of the X'2Jl ground st.ate.
References
1.
H. M. RosenS1:ock. H. Draxl. B. W. Steiner, and J. T. Herron, J. Phys. Chem. Ref. Data .. Supp. 1 (1977).
2.
oo
::J:
r
v
Use of the program of McBride and Gordon (~) yields the same results.
n
:I>
I"""
CD
I"""
!P
.....
CD
0:1
II.)
(I)
c:
""J;;
-12 .. 013
9 .. ).9)
~pt.
0.0195769
10.32194
-11 .. 636
-11 .. 215
-10.931
-10 .. 601
9.US
9 .. 56'
1.68912
1035.531.1
-12~409
4600
73 .. 392
16.2818
325214
-13 .. 26t
-12 .. 821t
4100
4800
13 .. 124
13,,887
74 .. 041
1905.13
ailrrui
B. J. McBride and A. Gordon, NASA TN D-4091, 1957.
233 .. 999-
02+
EeJ
4.
-l5.258
-14 .. 117
63 .. 125
9 .. 521
.
us' em-I
237.. 370
63 .. 306
9 .. 488
em-I
O. Edqvist, E. Lindholm, L. E. Selin~ 4!Lnd L. Asbrink. Physica SCT'iptlll 1:., 25 0970}

P. H. Krupenie, J, Phys. Che..m. Ref. Data 1:..423 (1977).
71~160
'bOO
!e.
-1
3,
71 .. 366
5200
P.e~
-16 .. ~18
-11 .. 084
9~14'"
5100
-1
~~
-15 .. 831
9 .. 1S9
5000
219 .. 031
2+2 .. 331
4+00
....
....
T<J' cm-
240 .. 690
"500
51013
5800
5900
.000
S4 8 250
55.HI
5&."-41
51.311
58 .. 219
7.".,28
8.983
8 .. 996
9 .. 008
9 .. 020
9 .. 032
<
:'
-121 .. 0''''
!H.,322
52 .. 915
66 .. 415
66 .. 751
67 .. Q1f.
...
,!II
-202 .. 121
280 .. 827
278 .. 216
277 .. 675
216~ 952
8.'06
8 .. 923
8.940
8 .. 9558 .. 969
5.,,00
5500
1111
Z79~
50 .. 051
0 .. 013
O~ lIS
.1.429
64 .. 52'"
64 .. 934
65 .. 321
65 .. 104
M .. 066
31 . .
(')
49 .. 261
49.535
8.795
8 .. 821
8 .. 845
8 .. 667
8 .. 888
3600
'"
%9.304
2100
3500
:r
6 .. 979
1 .. 068
t .. ZlO
8 .. 133
8 .. 765
3400
"
- 203 .. 986
1900
2000
.HOO
3200
:r
278 .. 2:86
61~603
:)300
'<
279 .. 849
62 .. 680
2800
2900
0 .. 000
8 .. S53
3000
27ei~310
LocKp
.. 9 .. 260
8 .. 601
8 .. 654-
2'"
2iOO
-25013
&GI"
49 .. 260
16000
HOO
1800
2200
2300
21,00
2500
-"""
MIl"
6 .. 978
7 .. b28
1.812
7 .. 97~
8.113
0.2 gibbs/mol
&i
31.99825
= 218.31 t 0.2 )ccal/mol

Mlf298 15 = [279.81j.9] kcal/lllOl
Electronic a.nd Molecular Constanta
Jr-Ir_
0
100
2.0
,.8
i:
GFW-31.998H
-------~~~------Cpo
-(GQ-W. .)f('
SO
GFW
Mif8
Sy:UD&try Number = 2
Sta.te
T, Ii:
(mEAL GAS)
iii:
-10 .. 285
-9 .. 983
-9 .. 692
-9 .. 413
m9 .. 145
z......
-8~887
~8 ..
399
-1 .. flO
-7 ~523
-J .. 322
~1 .. 1.l7
-6 .. 9)i
30, 1977
Z
$)
2+
!'3
CD
10
II.)
......
CIt
N
CD
f-
I\)
CI:I
"i
(')
i1J
:lD
GAS)
(lOEAL
T, K
'0.
.0.
Cp.
-(G"-H"_)rr
S"
...
50.060~
l ...lIS
1 .. 639
1.950
50.109
52 .. 25 ..
...
!A
CO
CD
N
( 02- )
02
DO
:0
94.4
0.3 kcal/mol
5298.1S :: 50.064
0.19 kcal/mol
AHfZ98.l5 ;:: [-11.511.1] kcal!1I!01
o2 -
0.2 gibbs/mol
!.i' em-
Sta:te
8'"-8"_
""'~moI
4.Hf'
-2 .. "2
-10.150
~-----p~~-------
1 .. 279
ION
GFW31,99935
lO'
UNINEGATIVE
lIHa ;:: -10.15
Electronic Levels and Q1Jan'tum Weights
Je::
DIATOMIC
OXYGEN}
GFW :: 31. 99935
(IDEAL GAS)
OXYGEN, DIATOMIC UNINEGATIV rON ( 2 -)
..
5,).99.)"
so_
0 .. 0013
-11 ... 614
-IO.4U
50.4M
50.35.
50.913
0..013
0 .. 760
"'11 .. 623
-12.0&.3
-1,0 .. "35
-9.')0
1.540
"12.531
-'.3"
2 .. 341
30116
... 020
....17
'-143
-12 .. 916
-13.-4121
-13.812
-!4-Y'
-3 .. 719
....11
1.. 491
8 .. 382
t.2"U
Ui.1'"
,
.0.
1000
8 .. 101
5' .. 818
59.190
5l .. SS.l
52.20\
52 ... 8"3
53.459
' .... OU
UOO
UOo
1 .. 169
60 .. 6.U
54 08
8 .. 825
61.388
''-1U
1)00
, ..00
1500
a.. 19l
8 .. 113
8 .. SU
l1li .. 611
./J..871
8.91..3
5S .. 46S
56."42
51 .. 169
bl .. Q'U
55 .. 649
8.,,,,,
6l.1S6
63 .11.2
% ... '-34
..
63.951
M .. ~'6
51 .. 0ll
51 .. "1
56."6
1700
8.980
9 .. 00&
1100
1900
2000
65 .. 0U
51.166
9.058
9 .. 080
65. 501
65 .. 9bA
S&'255
9.100
66.4(1'
9.120
66 .. 8.J3
61.239
1600
.2100
2200
.....
9.139
9.151
2500.
9 .. 175
2,600
9.192
l800
1900
9 .. 209
9.226
9 .. l"3
1000
.Hac
4100
"ZOO
,,5000
0"'.
4100
uoo
~900
'SOGO
5100
5200
S300
54010
55010
'geH7
-1 .. 486
-1.542
-1 .. 596
-~ .. 641
21.115
-1.691
-i .. 1+5
-21.D8
-28.177
30.,317
,11 .. 909
-1.191
-29.417
ll.515
15 .. 136
12.312
720605
12..614
13 .. 058
64.211
73 .. n2
6".. 868
65 .. 058
9.606
13.. 103
.S.ZIt]
9 .. 634
11 .. 910
65.... 2:5
65 .. 604
65.,180
h'S.'J53
74.iU
14.313
J'ltGS0'9
640 418
64~15
ltl.U4
Jo.)72
31.. 31.2
32.2.54
]3.199
' .....
.......
36.110
3 ... 4.1.8
40 .. 018
-)2.J.28
41.751
31 .. 956
-'2 .. 672
43 .. 4J6
-z .. no
3"91.5
39 71
..0. ...2
-)3 .. 216
4tS.U2
........ 3
-2.144
-".304
-34.....
-lS .. 393
9 .. 8a9
15 .. 4U
~ .. 45l
66 .. 615
&6 .. 11l
".7..IJ.
61.084
10 .. 032
61.2:16,
61 .. 1.5
10.069
16.3U
61.532
.... 930
-,3) .. 759
41..09
66.289
1S..621
15 .. 191
-:n .. ou
.. 2..110
H .. S9l
75.Q1&
U .. 2:62
15.971
16 01 1"112
-1 .. 8'5,
-1.171
-1 .. 920
-10.500
dfls.U4
9 .. 924
-1.428
-31.515
66.122
9 .. 959
9.995
-29.9!UI
-1 .. l61
)4.145
74..701
56010
-26 .. 1.U
-27.265
-1.0e.,
3'.045
9.155
9 .. 187
9 .. 8210
9G8s-\
5700
S800
5900
6000
-1 .. 1"
-1.2.15
-1.102
-Go''''
-1 .. 010
21.U,
13.217
9.693
9 .. 1Z4
13."'1
15.2:58
16,.616
111 .. 1)3
19.5.1
8 .. 414
-21.801
9 .. 501
' .. 526
9.552
' .. 578
.......
9.144
11.018
12.45.
24 .. 0,,"
2' .. 628
11.888
}2 .. 1Ai
"5.nz
.... 'fjl5
interpreted as
i'l
llHf
t.Hf298 should not: O!!
298
the enthO!!.lpy of the electron.
recent: a.b initio study
~y
;as
should be changed by +1.1.181 kcalhr.ol if it is to be used in the ion con\l'~ntion which excludes
e"1: .!:II.
(!) which yielded
i3.
precise value for U(O:?) alSO yielded precise values
Other (earlier) studies yielding vibrational informa;tion are discussed l'Y Krupenie <.~),
~i
al.
(~l)
Be ;:: 1.135, and Q e :: 0.0151 em ).

.
The ground and excited electronic sta.tes Ilre discussed by Krllpenie (8). Massey (4}. and nas e.t al. (!.!.). The approxlJnate
theor-e.tical potential energy diagram given by Kl'upenie <.~) suggests a 211 -ground stat; with three rather' low ly:ing excited
states: 4E~ at .... nooo cm-l, Znu at '\,28500 em-I, and 2E~ at .... 32300 cm-l.gThe 4b initio study by Dl!ls et al. (~) suggests 'the
sa.:ne ol'dering of the levels at 1983) em-I, 27213 em-I. and 30076 ern-I. The fluorescence obseT"Ved by Rolf!! (~) was aSSi~ned
a8 2nui ... x 2 n
but an upper state assignm!!n"t of 2J:~ cannot be ruled out (~). This study indicated ttl at the presUJ:led nui
gi
state lies at 291000 cm- 1 (which we adopt), in good agreement with "'the calculat-ed potentia2 energy cliagt'am. Hurst and Bortner
(!Q,.)
obt.ained evidence of excitation to an elec'tronic sta'te of 0; (pI'esumably Lt.E~) which lies approxim.;l.t:ely 1 ell above the
ground shte.
The potential energy di"gr.ams given by Krupenie (~) and Das et <11. (ll) suggest this le .... el is significantly
higher. The position of this level will not significantly affect the entropy values.
The three exci'ted states are predicted to be quite shallow (binding energies'\. 1 eV) as c01l!pareo to the ground state .
The inclusion
et al.
cg)
in our calculation of such s'tat~s, with the use of appropriate vibr.,t~ona1-rotational con~tant's as given by Das
would lead to erroneous heat capacity values ..,bove 3000 1(.
The proper inclusion of 'these 'three excited states
would require a direct summation technique with rotational cutoff.
H. M. Rosenstock, K. Draxl, S. W. Steiner, and J. '1'. Herron, J. Phys. Chem. Ref. Da:ta ~, Supp. 1 (1977),
..... 5"
4.
H. S. W. Massey, "Negative Ions," 3r'd ed . Carebridge Universi1:Y Press, cambridge, 1976.
Sl. .. o:n
-2 .. 215
5.
R. L. Gray, H. F.. Haselton, D. Krause, Jr . and. "E. A. Soltysik, ChelTl. Phys. l.etters ~, Sl (1972).
-.17 .. 572
59 .. 1);1
60.91.3
5J.Jn
..... ,u
- " .. 66.3
62 .. 119
-)9.15.
66.35&
61 .. 192
10 .. D5'
'''.. 534
-2 .. 243
-:.305
-z .. n,
02(g), 3-31-77; e-Cg), 3-31-77; O(g), 3-31-77; O-(g), 3-31-77.
6.
r. Linder and H. Schmidt. Z. NaturforGch 263, 1617 (1971).
7.
H. G. W. Boness and S. J. Schulz. Phys. Rev. A
1.
-Z.H4
-;;: .. 393
8.
P. H. Krupenie. J. Phys. Chem. Ref. Data
9.
10.
J. Rolfe, J. Chem.Phys. ~. 1664 (1964).
G. S. Hurst and T. E. Bortner, Radiation R'I!search. Supp. 1. 547 (1959).
11.
G. Das, A. C. Wahl. W. T. Zemke, and W. C. Swalley, J. Chem. Phys. !. 1<252 (l978).
-z . . 5(ICI
1.
2182 (1970).
-2.420
-2 ......
-2.474
The
4
Sl:ggests slightly differant vibration"l-rottftlonal constants (we = 1098, ""exe ::: 9.0 ,
3.
50 .. 295
Both of
rcom-t:emperature electron affinity due to inclusion of these enthalpies 6nd threshold effects discussed by
Rosenstock et 0.1. (~.>.
-z .. ne
55 .. 551
-40~1
and Massey (~).
-202U
-J6 .. 141
-40.0151
(.!)
R. J. Celotta, R. A. Bennett, J. L. Hall, M. W. Seigel, and J. Levine, Phys. Rev. A~. 631 (1972).
-j8 ... UI
51 .....
5L.11
The adopted EA(02) value is also recommended by Rosen~t:ock et al.
these latter studies have reviewed and summarized earlier work from which EA values could be derived.
6Hf is converted to IlHf298 by use of JANAF (.) en'thalpies (li - H'296) for 02(g), 02-(g), and e-(g)
JANAr TheNnOchemical Tables:
5) .. 1.3
... j,.na
ground state O(g} and 0-(&).
2.
-35.936
-:n.o.zy
-1.e96O
-1.999
-2.031
-2.014
(.!). we
1.
47.... Z
4.,..61
50. ....,
Using auxiliary data
elastic cross section (6, 7).
-26.198
63 .. 2:0416,) ....2.
6.1.6,",
6].862
U.Ol'Z
This study led to EA(OZ) = 0.440!O.00B eV.
-0 .. 740
-0 .. 836
26..632
2' .. $64
71 .. l80
11.637
(~).
calculate lIH!O (02 - ,S) -= 10 .1S:!0 .18 kcal/mol and Da(Oi} :: 94. 40. 3 kcal/mol; the latter value aSsume.s dissociation in-to
1.10,
-lO.032
-20.521
-,Zl.021
-21 .. 530
-22 .. (U6
62.4'7
62 .. 139
62 .. '1'"
9~.i69
the laser photocetachment measurements of Celotta et al.
for l'e and Be as well as v"lues for we and wexe' We "dopt these values and calculate a e asslI1l'ling a Mof'Se function for the
ground state. Support for' these values comes from recent studies b<'5sed on "total scattering cross section (2.) and differential
15..583
16 .. 4'.
11'.. 407
2&""'.
Hea't of forma'tion
The heat of formation at 0 K for 0z - (g) is besed on the electron affinity (EA) value derived from a thorough analysis of
-0.. 6..U
21.080
lZ.Sao
11.Ul
5 .. 129
-2".1.42
-25.668
10. 568
7.CI .. 146
Heat: C",pacity and Entt'oPy

The laser pho'todetachment study of Celotta
2 ... 71l
2,.102
9~l31
:0
t'e :: 1 31.>1 :t Q .010
-0.526
-i9.GSO
-19.539
23.M6
9.350
-0 .. 132
-0 .. 275
-O.. <Wt4
-16 .. 650
... U ... 124
61 ...995
6l.Z49
]500
0.9M
2.'60
1 .JU
4.!in
-16 .. 179
61.334
70..281
WeXe :0 12.1 .t 1.6 cmtie :0 [O.017J em-I
-1
CJ'!l
0 .. 119
0 .. 622
0.,399
0.202
0 .. 026
61.465
69 .. 986
0.02
-'!t.42Z
-l ... Ul
-Z.JU
-1.294
-0 .. .1.11
2 .... 01.
21.918
22 .. 921
9 .. 211
140 cm- l
1.17
-U,.2"6I
-15.. 111
-6.~
-Z2 .. 546
-Zl.05f!ll
-23.574
-24.094
-l4.617
9.294
9.312
1089 i
:0
-5.. 1M
-7 .. 1.66
-11'.602
-18 ... 080
-18.563
20..156
:0
e
Be
-1,..1all>
11.061
11 .. 960
12.162
13,.1.1
14.. 67.
11 .. )21
19 .. 2.11
(II
3 .. 116
.2.490
1 .. 95'
1 .. 530
1 .. 171
-1.914-
60 .. 61.(1
60 .. 90"",
61.188
9.260
4000
5 .. 44-1
68 .. 362
68 .. 71.0
69.. 045
310Il
9.189
9 .. 410
9.4.32
9 .. 4S4
u.,"
59 .. 336
519.611
S9 .. 994
60. .. 101
.1200
3100
:UOO
)800
SI .. 629
7 .. 655
1._
,...
Ki
'n g
LosK.
67 .. 621
6101002
69.169
.9.681
....
....
,...
....
&GI"
423 (1972).
-.2 .. 526
-Z.551.
Sept. 311, l'}bb; ~. :u. 196b; SetI"t. 3G, 1977
02
(')
,..::x::
en
rn
rn
,..
0004
~CE
SULFUR (5)
(REFERENCE
STATE)
GFW-32.06
~-----~~-------
lOO
lOO
N.
320
400
'00
60.
100
000
900
,[jOG
1100
1200
l.JflO
Cpo
0.000
3.052
fr
O~OO(J
-(Go-II"_)rr
INFIN1T:
_....
II"-If'_
4HI"
AGr
-1 .. O5~
-0.890
0 .. 000
0 .. 000
0.000
O~ 000
0.000
0.000
4.6029
S~b49
11 ~a88
8.135
Oe~'97
0 .. 000
5.425
1.661
70661
0.000
0.000
5 36
7.687
9.079
1.695
10.109
12.191
1 .. 661
1~CJ31
0 .. Q1Q
I.UO
21222
8*700
2.049
8.200
1.811
4.318
It .r,.ll
4.455
1~992
h.J61
15.595
31.363
31 .. 1;181
32 .. 349
9.519
10.122
9.533
11 ~988
140001
4.lo'n
n.ns
4.'528
20."'42
1400
4cbO~
1500
4.6)9
31.161
B.SH
33.611
3;.190
4.5060
15.68a
209D5
3.705
17.4050
17.904
18.1lt8
0 .. 000
0 .. 000
O~DOO
121~U:U,1
0.000
0.000
0 .. 000
11.129
18.7<;5
1'9.246
0 .. 000
0.000
lB~ll1
19. lOl
lq~ltn
20.159
20 .. b21
OeOOD
0.000
GeOCO
1600
4.6H
H~4qO
21 &311
21 .. 087
1700
4. lad
34.115
0 .. 000
4.740
l5."4~
4.10~
H.302
He547
22.029
22.504
22.982
0.000
0.000
If.TeH
22.095
22.807
23.451
24.056
21.55&
1800
1900
21)00
4.622
35~
24~609
)&.2Z3
360.430
36>.630
26.460
23.463
23.91,7
24.412
24.920
25.410
0.000
25.122
25.600
2&.041
30eB23
25 .. 901
l6.39"
;U.. 8S8
27.380\
21.881
DeOOO
)1.188
31.362
H.5:U
2b.80l
27.233
21.585
27.920
28.237
J7 ~b94
37.852
38.006
380150
380301
l8.54O
28.62.8
29.1M
29.368
29.621
2B.379
26.878
29.318
29.879
30.381
3~ .443
H.Sal
311.716
].d.St.7
]1i .. 976
29.8M
30. D98
30.323
30.540
30.H9
)0.S84
31.388
31.8'ill
32.399
32.906
2LOO
nOD
2300
,2400
2500
,26>00
2100
28CO
,2QOO
30t)O
4.S-w.
4.0Q7
If.da7
4c906
10 .. 921
4.935
46949
46962
4.974
HOD
3200
BOO
4.<;l85
4.995
3400
ScOI'>
3'5\)0
5.025
3600
5.035
5.045
HOO
noo
5.00'5
5~055
!:i~06S
182
36.007
31.009
O~OOO
0.000
gaggg
0.000
0 .. 000
00000
0.000
0 .. 000
0.000
OeOOO
0.000
0.000
OeGaO
OeOOO
0.000
0.01l0
0.000
0.000
0.000
0 .. 000
OeOOO
Q~QOQ
UcOCO
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
B .. "1~
33.923
34.4)ft
34.946
35.4-59
0.000
0.000
0.000
0.000
0 .. \1100
0.000
0 .. 000
O.. {)CO
0.000
0.000
39~571
31.697
::r
10600
3.l.810
32.037
32.200
)2:.359
32.513
0.000
0.000
0.000
0 .. 000
0.000
.)1 .. 001
37 .. 52638.046
0 .. 000
0.000
5DJO
39.690
39.801
39 .. 910
40.011
4J .. I22
]5.n)
iii
5.152
5.161
5.182
5.191
5.213
36.489
4800
0.000
0.000
5100
5200
U"f
5.246
5.297
18.568
39.092
39 .. 611
40 .. 14S
40.613
0.000
0.000
5 ~2(:,3
32.663
32.810
32.952
33.092
33.226
0.000
'BOO
5400
5;1)0
40.226
4;).327
411 .... 27
43.52:6
43.b23
5.314
5 .. 33Z
5 .. 350
5.368
50381
io'1.1l9
4:J.613
40.906
4').991
41 .. 088
:n.361
33.491
3) .. 618
4l.2()\
0,,000
41 .. 73&
42.2:10
42 .. 806
43 .. 3"
0.000
0.000
0.000
:II
,
It
i'
~...
...
lt9QO
5600
5100
5800
5900
(:',)00
5~
5~2&0
33 .. 142
33 .. 864
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
0.000
0.000
The nomal boiling point of sulfur, 717.821.j. 1<. is a secondary standard on the
International Prac'tical Temperature Scale of 1968.
The vapor c01I\position at this
te.mperat:ure is a l'rixture of eight distinct Bulfur species. the pred01llinant species

being SS(g), S,(g). and 5 (g). In our reference state for sulfur, we have adopted
6
J( and we have arbi"trarily chosen 0.5 S2{g) to be the gas pha$e species.
Tb :: 717.,s24
This yields lIHfT = 6GfT :: 0 for S2(g) at all T ::. 717.824 K.

S2{g) at Tb is 0.034 atm.
See crystal. liquid and diatomic gas tables for details.
0.000
0.000
0.000
0.000
0.000
0 .. 000
:l:
32.0S
The :partial p~ssure of
,.
Co.
,.:z:
."
.....
::I:
m
::D
B:
oo
::I:
m
B:
,,.
,m~
o
CD
0 .. 000
In
.....
0 .. 000
CO
CD
0.000
II.)
0 .. 000
UJ
O~OOO
D~OOO
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
O.. DOO
0.000
0 .. 000
0 .. 000
c:
."
."
,m
B:
m
:z:
.....
O.. DOO
0 .. 1110
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
Ideal gas, diatomic
0 .. 000
0.000
OcOOO
O~OOO
0.000
0.000
L6JIlbda poil1.t
717.824 to 6000 K
0.000
ocoao
ocoeo
0.000
0 .. 000
0 .. 000
Liquid
432.02 K
O~!)OjJ
OcoOO
0.000
to 717.821.,1 K
O.. GilO
O~OJO
0.000
0 .. 000
Crystal. monoclinic
388.36
0.000
0.000
0.')00
0 .. 000
Crystal. orthorhombic
to 3S8.36 K
0 .. 000
0.000
O.OuO
O~OOQ
to 368.3 K
368.3
O.. OGO
0.000
OcOOO
30.9S1
31..147
31.336
4100
O~GOO
0.000
0 .. 000
3g e 101
H.224
3g e344
H.462
(')
0 .. 000
o~ooo
5.088
5.100
50llZ
5.125
5.138
0 .. 000
g.ggg
5.017
31..519
Q:.RmI
0 .. 000
0 .. 000
0 .. 000
0 .. 000
4l1.)0
4200
4300
4400
4500
::r
';"
0 .. 000
0 .. 000
0 .. 1100
0 .. 1)00
Q.QQg
0.000
0.000
0.000
0.000
0.000
.... K.
0.000
0.000
0.000
3900
101100
GFW
(S)
SULFUR
T. K
STATE)
0.000
O.. ODO
Dec. 31, 1960; Mal". 31, 1961

Dec. 3J, 1965; Sept:. 30, 19]7
....
co
UI
Ql
CID
l!II'
J
::a
~
...~
...
z
p
...
SO'
SULFUR,
ORTHORHOMBIC
(CRYSTAL)
~HfO
( S)
GFW=32.06
~-----~mm------_
T, K
Cpo
0
.00
,00
0.000
,..
S"
3 .. 052
46629
5 6 425
.0.
U"'-w..
--
Shs .15 =
T
..... K.
alii"
6GI"
a.cao
-0 .. 497
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
o~ooo
0.000
0 .. 000
0.000
INFINITE
H~888
-leaS ..
-0 .. 890
5 .. 649
8 .. 135
7 .. 661
1~b61
= 0 kcal/mol
b.Hfhs .1S :: 0 kC.!I1/mol
7.661 .!. 0.012 gibbs/mol

;; 368.3 .! 0.3 K (a-tO
lIH~ ::r D.0951
j-
0.0007 xCl!l/mol
Heat of Formation
Zero by definition.
0 .. 000
0.000
;;n-----{:t~}- ------g! ~~g--------t-~~- ------g: ~~~-- ----:~;S~~
Experimentally determined heat c.!!pacity values for orthorhoD'..bic (0.) sulfur ha.ve been reported by Nel'nst
(!.
23-202 K)
Eastman and ~cGavock (2, 12.68-365.60 K). West (3. 298-368 K). Mal'ts<ev and Demidenko (~, 5:3-305 K). Finke (~, 12-li-32 K),
500
CholtltO
10 .. 712
6 .. 312
1 .. 20Q
-0 .. Slt9
0 .. 193
-0 .. 08+
Montgomery (... 12. 3lt-aSO. 99 K), and Paukov (1.). -The thermochemical f\JIlctions tabulated -by Hul tgl'en et a1. (.) are based
6.930
lc420
7 .. 910
11 .. 929
laO
S .. 815
9 .. 340
96861
1.,868
2 .. 586
3 .. 352
-1 .. 031
-L .. 119
-14.113
0 .. 422
0 .. 613
-0 .. 268
-0 .. 151,
~O .. 210
0 .. 073
pl'imal'ily on the work of Eastruan and McGavock
800
13 .. 034
H .. 051
CD
(!.)
and unpublished work: of Finke (.). tl',e Idtter presumably being the
preliminary results of Montgomery (..). The ~ values reported by CODATA (!) for She and (Hi98.IS- He) are based en
Eastm4J1 and McGa.vock (2). t-;ontgomery (6). and Paukoy (7).
We o.'!ldopt the hea.t-capacity values-tabulat~d (in
K inC'l'ements) by Montgomery (.). Using 5
0.036 cal/(rncl K) and
20
CD
N
32.06
AHs29S.1S :; 15.35 t 0.04 kcal/mol

Sublil'Jlation: S(c,cd:: 0,5 S2(g)
0.000
lleOQi>
26992
!S~ --- --~~ ~-~-~- --~ -~

A
-(Go-H"...)rr
GfW
(CRYSTAL)
SULFUR. ORTHORHOMBIC (S)
10 : :
= 7.661 ca1/(mol K), in agreemen't with CODATA (2,.>.

298
'" 368.3 K arc obtained by linear extrapolation of the tabulated values (~) above 340 K.
integrating the heat capacity vo.'!llues, we calC1.:1ate 5

values above T
t
The various heat capacity s'tudics are in reasonably good agreement.
West (~), and Mal'tsev <L"Id Demidenko (~) agree with Montgomery <.) to within 0.5% except
53-80 K
(1).
(~)
summarizes these studies.

ll.H~
<I
typographical error.
The
(a-I'D phasc change has
b~en
studied by many worker'S.
An excellent review by Meyer (lQ,)
We adopt the results obtained by Montgomery (.) .... ia adiabatic calorimetry:
Tt :; 368.3j:D.3 K and
The only other pN.cise study reported in the liter'attire is that of West (~) who obtained
Other drop calorimetric (g~

are much less precise with an uncertainty of 15 cal/mol or greater.
0.09&O:!:0.0005 kC41fmol by adiabatic calorimetry.
g)
and vapor preSsure
<g,
~) studies
Sublimation Data
Since the reference state of sulfur involves 0.5 5 (g) rather than S{g), we define the heat of sublimation (at 298.15 X)
2
of orthorhOlltbic sulfuI' as the process S(c,cr.) '; 0.5 S2(g).
Thus the heat of sublimation of orthorhombic sulfur is one-half the
heat of formation of S2{g). Since the dominant gascous sulfur species at room te::lperature is a.ctually SS(g), the heat of
sublimation to the equilibrium gas is significantly smaller.
References
L
W. Nernst, Ann. Physik.
2.
~,
395 (l911).
E. D. Eastman and W. C. McGavock, J. Am. Chem. Soc.
!1,
~,
14S (1937,.
3.
E. D. West, J. Am. Chern. Soc.
4,
A, K. Mal'tsev and A. r. DeJllidenko, Tr. Mosk. Khim. - Tekhnol. lnst, , No. 51, 136 (1967).
5.
H. L. Finke. U. S. Bureau of Mines. Unpublished Work, Quoted in Reference (,!!).
6.
R. L. Montgomery, Ph.D. Dissertation. Oklahoma State University, 1976.
7.
8.
29 (1959).
1. E. Paukov, to be published, 1977; mentioned in reference (1),

R. Hultgren et al., "Selected Values of the Thermodynazric Properties of the Elements," AIrlE!rict!n society [or Metals,
Metals Park. Ohio. 1973.
9.
Dec. :no 1960,
Dec. 31, 1965;
ICSU-CODATA T.ssk Group Key Values for Thermodynamics, CODATA Special Report 4, M<'1r'c't'., 1977.
1!..
10.
B. Meyer, Chem. Rev.
11.
P. Mondain-Monval. 8ull. Soc. Chim. FranCe
12.
J. N. Sronsted. Z. Physik. Chem.
13.
H. Thackray. Katu:re
14.
,.:::t:en
(")
= 0.09S7:t.O.0007 kc:a.l/lllol.
t ::
the ranges 15-50 K (~) and
agree within 0.5\ with the data. of Montgomery (~) except below 35 K.
PhasE' Data
~1'thorhomic-:nonoclinic
lIH
fOl'
The smoothed value at 190 K repor'ted by Ha.l'tsev and DelFlidenko (~) is undDubtedly
selected values of Hultgren et at.
The heat capacity
The. values recommended by East:l'l'.an and McG4vock (~),
367 (1976).
~,
~.
13149 (1926).
371 (1906).
:?.2.!. 1218 (l96~); J. Chem. Eng. Dat:a !... 495 (I970).

K. Neumann, Z. Physik. Chem. A171, ~lfj (1934).
Sept. 30, 1977
,.m
ooot
SULFUR, MONOCLINIC (S)
SULFUR,
MONOCLI"'C
(CRYSTALl
0
10.
20.
AHfa :: 0.059 kcal/mol

S29B.IS:: 7,893 gibbs/mOl
Tt :: 366.3 :!: 0.3 K (o.-f!)
,..
- - - - 0 1 ...' .... - - - Cpo

0.000
3.017
oft.Btl
5.551
S"
O.OM
3098
5.836
1.8fj13
-{Go-W. . )/T
l/ifJNlTe
lZ.Z'41
S.378
7.69),
"aI/mol
H"-tr'_
&HI"
AGt"
IAsK.
-1.081
0 .. 059
-0.914
-0 .. 508
0.000
0 .. 059
INFHHTE
O~O62
O .. OlS
0.08b
0 .. 052
0.038
-O~D41
O~Oll
-0 .. 113
-O~O13
,1.0JL - ___ ~t a, -__ ~ _J.1'-'.2Jt ____ .1'l.Q9!r_______ .Q.o.Q.lQ. ______ fh9J. ______ .Q'1.Qll. _____-9.09J.2.
400
SOD
0.
700
800
6.070
6.5"",0
9.bOl
U.006
B.lla
8 .. 559
0.'593
1.224
-O~HO
-0.139
0 8 013
0 .. 156
-0 .. 007
-0.Ob8
1.010
7."'80
12.240
13.356
14.386
9 .. 012
9.605
10.139
1.901
2.626
3.391
-O~911
0.355
0 .. 514
-0.399
-0 .. 129
-0 .. 179
0.109
70'950
Grw :; 32.06
(S)
GFW=32.06
Tm:: 368.35
T.
(CRYSTAL)
-1l.993
-ll~'lIel
.t
l!.Hf298.15 :: 0.OB7 kcal/mol

6Ht O
0.0957!. 0.0007 kCal/mol
AMmo!: 0.4128 ! 0,002 kcal/rnol
0.1 K <S-,l)
Heat of forma ticn

The heat of fOI'11lation of monoclinic sulfur at 298.15 K is calcu:;'ated from that of orthorhombic sulfur by adding lIHtO and
the difference between (H'368. 3 - Hi9S .15) fo::."' orthorhombic and monoclinic sulfur.
Expi!!rimentally dcte::."'mined heat capacity values for monoclinic
un
sulfur have been reported
by
LastnuID and MCGdvock
(~, 64.83-376.16 K), West CI. 36$-38B ::0, a.nd Hontgomery (;!. 12.41-366.63 K), The thermochemical functions tabulated by
Hultgren e't aI, (~.> are based on th~ IWOl:"'k of Eastman dnd .'1CGd'lock (.J) and West (~) .
We adopt 'the heat capacity values 'tabulated (in 10 )( increl'ten'ts) by Kontgomery (~).
The he.'!t capacity values above
Tm :: 388.36 K .'!Ire ob'ta'ined by linear e'XtrlSpolation of the tabulated heat capacity values (~) above 360 K.
Using 5
10 ::
0 053
;: 7.893 cal/(mol K},

The Sio value contains a
29S
contribution of 0.007 cal!(mol K} which is needed to make STtO{13} :: STtO(o.) .. lIHto/Tt. Since both forms of sulfur are
cal!(mol K) and integrating the heat capacity values, we calculate 5

perfectly ordered crystals at 0 K
Cl',
the S'O value should be zero, by definition.
The contribution of 0.007 cal!{mol K)
is arbitrarily added at ,10 K althoue..h it could appea.r in any temperature reg:ion at or below 368.3 K.
cay be in "the region of the lambda anomaly at 19S.3 K.
this adiabatic calorimeter.
Part of this entropy
This contribution is comparable to the uncertainty expected from
The 0.-8 transition at 368.3 K is discussed on the orthorhombic sulfur table (~).
did not support the transition at 374 )( reported by West (~).
fI
The heat ca.pacity datil of Montgomery (~)
lalf.bda anomaly in the heat capacity of monoclinic sulfur with a
peak at 196.3 K.
The entropy
change in the lambda anomaly was O. 052:t0. 005 call (mol K); this was .in'terpreted as due to the disordering of thj: structure of
monoclinic sulfur on heating (2.,).
Melting
D~ta
The melting of sulfur has been studied by many workers.

In addition, Hultgren et d1.
An excellen't review by Meyer (~) swnmarizes these studies.
{!!.l tabul,sted numerous heat of melting dll!!termi!1a,'tion~.
MontgoJ':lery (~.> via adiabatic calori!hetf'Y:
We adopt the results obtained by
Tm:: 388.36tO.02 K and oli.m. = D.1J128!.O.OQ06 keallmol.
The only other precise study
repOrted in the literature. is that of West (~) who obtained. t.H.!n0 ;: 0.4105110.0005 kcallmol by adiabatic caloI'imet.ry.
:I>
'TI
""'i
::x:
m
::D
iii:
::x:
m
iii:
o:I>
,
,m~
CD
!P
Ref(!renc~
!'-
:I>
oo
Phase D.!l.ta
Montgomery (~) re.poI'ted
Co.
1.
E. D. EastJlh'l.n and W. C. McGaVOCk, J. Ivr.. Chern. Soc. ~. 145 (1937).
2.
E. D. West, J. Am. Chern. Soc.
3.
R. L. Montgome:ry, Ph.D. Dissertation, Oklahoma St~tc University, 1916. [Diss. Abst. 76-09730]'
li,
29 (1959).
4,
R. L. Hultgren et ...1., "Selected Values of the Thermodynamic Properties of the Elelr.ents," American Society fol:"' Metals,
S.
JANAF Thermochemic.I!l Tables:
6.
B. Meyer, Chen-.. Rev.
7.
R. L. Montgomery, Science 164, 562 (l97l1).
....
CD
CD
N
U)
c::
."
."
(')
,m
CD
;J
~
2!,
S(c.(),9-30-77.
367 (1976).
iii:
::r
iii
""'i
:0
!!-
J
~...
...
Sept. 30, 1917
!:>
...
I:
N
CD
....W
f-
cc
Co)
'U
1\3
.l
!III
if
iii
::Ill
J
~....
....
z
(LIQUID)
GFW-n.06
.....
T. K
~-----~~------CpO'
S'"
-(C"-W...'!r
~------~~-------U"-H". .
4Hr
Acr
LocK.
AHvo " [10,839] ked/mol

Vaporization: S(t:)::: 0.5 S2(1)
5.385
8~80S
8.105
.tQ"L ~ ___ ~~ ~~ZL _____ I!~i!~~ _____ ~~ ~9~___
0.000
w _ _ _ _I!.~\H~
0 .. 444
0 .. 103
-o .. ou~
______ _O~..!t_~ ___ ____ !?.! .HI!. _____--'t~Q.t'\.
lO~ 109
12 .. 191
9.045
9 .. 588
0 .. 666
1 .. 604
0*000
0 .. 000
0 .. 000
0 .. 000
O~OOO
...
600
100
8.200
u, .. 16 1
15 .. S95
10.260
10 .. '31
2.461
0.000
0.000
0 .. 000
l.au
3 .261
0 .. 000
0 .. 000
0 .. 000
11:1
~OO
1000
11.512
18.309
lZ~195
ClII
7 .. 568
1 .. 566
4 .. 785
5 .. 542
-12.674
-12 .. 362
0.258
1.678
-0 .. 063
-0 .. 367
7 .. 568
1 .. 566
1 .. 568
7 .. il6$
7.566
U .. 03C
6 .. 299
-12e05l
7 .. 056
7.8ll
8 .. ';M
9.326
3 .. 061
4 ... 428
Se 163
1.01b
8 .. :J68
-O~609
-1l.1~o&
OaDDO
Ifoe -- --- j: 57b - -- - Y6-..-6-io -- -i i; 58:5---- - - -ft-..-rSia - -- -:1 z: 9fi~f - - - - --'::1 ;198- - - --- 0-0-32-;
noD
1200
1300
L'lIOO
1500
HlI!lat of Formation
The heat of formation of liquid sulfur at '298.15 K is calculated from that of monoclinic sulfur by adding aMmQ and the
difference between ("388.36 - "298.15) for monoclinic and liquid 8ulfUl".
1.661
'9 .. 079
4Ht O I: 0.0
Mifao :: 0.4128 :t 0.000& kcal/mol
Tb ;: 717.821; K
.. 00
SOO
t.Kf~98.15 ~ 0.41<11 kcs.l/.,l
5298.15 ; S.SOS gibbs/mol

Tt " 432.02 j: 0.2 K
Tm " 38e.36 1 0.2 K
(S)
SULFUR
G.FW :: 32.06
(LIQUID)
SULfUR (S)
1.9 .. 689
lO~29'
ZQ .. 8,)5
2l .. :H8
12 .. lbT
13 .. 304
13 .. 809
14 .. 285
1<\ .. 13"515 .. 160
-U.e4"~
-1.hL4S
-lOe8S1
~O
.. 806
-O~969
-L .. LQ5
-1~Z19

The adopted heat capacity values. are based on the studies by HontsoJlery <.b 1105.79-1033.31 K) and West (!. 373-678 10
Liquid sulfur W'ldergoes a second order transition with 11. maximum repoM:ed at 1+32.021"0.20 K (1) and 432. 25 %0.30 K (V; this
has been attributed to the polymerization of Sa molecules (.!l. We adopt the tabulated heat ~apacity Y8lues of MontgOlDery Q)
up to 1.!31.! j( and those of West (2) above 1.i31.i K. The hut capacity is assumed to be conetant at 7.568 call (mol K) above 810 K.
Below Tm ;: JaB. 36 K, the heat c;pacity values are obtained by linear extra.polation using the alope of the values in the region
Tm to 420 K.
The entropy is obtained in
Ii
manner similar to that used for the heat of formation.
Vapori~ation
Data
The normal boiling point. of sulfur. Tb ,. 111.13-1.1l 1< it> It seeondary t'eferen~ on the International Practical Temperature
Scale of 1968. At thi6 temperature, equilibrium sulfut' vepot' contains monOJlleric and several polymeriC sulfur specien: 3 2 (g)
and S(g) predominate above 1000 I< while SS(g), 8 (g>, ~nd Se(g) dominate at Th.
7
Since our reference st:ate for sulfur is arbitrarily defined to involve O.S S2(g) (lS the vapor species we calculate
The brackets are UBed to indicate the arbitr4ry nature of this
6Hv O (Tb) ; [10.839] kC./il/mol for the procen S(.t) = 0.5 5 (8).
2
value.
This AHv O value contains", contribution RtnP since the partial preSisure of S2{g) at Tb is 0.031.! atm.
~
1.
R. L. Hont:gomery. Ph.D. Dissertation, Okl&homa State University. 1976.
2.
E. D. West, J. Am. Chern. Soc. 81.29 (1959).
3.
B. Heyer, Chem. Rev.1.... 367 (1976).
(')
::E:
>
en
rn
!!I
r>
~.
:n, 196<l; Dee. :n.
l%S.
Sept. 30, 1971
MONArOMIC
SULFUR}
( IDE A L
_______
S"
2.'
2'.
104
0.000
H.126
S ~590
5.658
31.831
40~603
40.086
40.086
-isS'l
-1~ 09Z
-0.555
0.000
-40.086
40.301
40.120
0 .. 010
0.511
1.121
~1.116
1.659
2..18'9
2.113
000
700
800
.00
1IlDO
5.339
5.266
5.210
5.168
5.136
43.943
44.161
105.460
46.011
1100
1200
1300
hOG
1500
5.Ul
5.093
S.07t}
5.0&"1
5.0&4
41~
1 02
41.540
41.953
48.329
46.679
43 .230
43.572
l:JJO
5.0bZ
5.0&3
5.0biJ
5.015
5.085
41J~OO5
5.097
5.111
5.l21
5.144
5.102
W.3S'S
50.622
5').850
ZZtlo
BOO
HIlO
2500
2600
2700
2800
2900
3000
3100
3Z00
BOO
3400
3500
:::r
::II
,
CD
:-"
<
~
~
45~a.6
40.121
41.135
42.961
2100
13
I!'>,!FINITe
5.657
5.5'53
5.435
1800
1900
2;)00
It
5~
-(;"-11"_)"
400
500
HOC
Ir-H"_
Cp.
"
~mm----~
O~OOjJ
!.o
(S )
T, K
!:::r
Ground State Configuration 3 P2

5298.1S '" 40.086 O.OOB gibbs/mol
GFW=32,06
GAS)
<tb.6P.
4'1.312
4'1.002
49.876
50.131
51.aM
4100
4200
4300
"'400
4500
5.4)0
5.441
5 .. 451
5.4&1
5~ 469
53.899
54.010
54 .. 158
549283
"'bOO
5~477
4100
4800
4900
5000
'!I.484
5."'91
5.4'97
5 .. 502
54552b
54 5 6.4
54.160
5100
5200
5)00
5400
5500
5.5H
5.514
Se517
5 .. 520
5~501
5 .. 522
5.52"
5.525
5 .. 526
5~ 521
41.Z0S
.. 4.268
40.iH
-11.194,
-L3.821
-tD.9H
-9.411
-1'-159
Heat of Formation
-1 .. 1l}
-6.U8
-5.553
-,,".931
The selec'ted
64~95"
:U~751
37.334
51.6M1
51.723
51.771
S 1 ~826
51 .. 871
15.904
11>.469
Z8.687
Z1.234t
25.719
24.323
?2.8&5
-3 .. 918
-1 .. 501
PO
573.65
' D,
9238.58
'S0
22179.99
Co.
J>
Z
J>
ll.Hf o is based on the DO value fo:r- S2(gl adopted by the COn'J!li'ttee on Data foT' Science and Technology (CODATA) of the
Internationa.l Council of Scientific Unions Q).
The adopted value for t1Hfha(S,e) is derived using D'G{S2) ::: 35216.4!.2.S crn-
(lOO.689tO.021 kcalimol) from the Study of Ricks and Barrow
DO
(~).
(~),
-2 .. 228
1 .. 981
-1 .. 156
-1 .. 5S0
-1..360
the lowest lying states ([.i < 23000 em-I).
11 .. 903
12.422
12.943
13.466
13.991
52.20~
consideration of various cutoff p:r-ocedures leads to calcule:tic;)al differences in 'the free energy function of '1,,0.1 cdlf(mol K)
52.22$
52.255
52 .. 282
52.310
14.089
12a&22
U.155
Q .. b87
8.217
-1.184
41 .. 077
47.244
47.407
47 .. 565
-0 .. 8ll
-0.730
-0.5'9
or greater at temperatures in excess of 11500 K.
47a 718
41.867
48.012
48.1'53
ita.29!
14.518
15.046
15 .. 577
16.109
16.643
52 .. 339
52 .. 366
52 .. 39'l
52.0\)0
52.462
6.147
'.17b
3 .. 804
2.330
0.856
-0.476
-0.3f1oO
-0.252
-0 .. 150
-0.053
References
1. ICSU-CODATA Task Group, J. Chern.
48.425
its.5S6
48 .. 684
48.809
ft8.9ll
lla178
52 .... 94,
52 .. 521
52 .. 561
52.5'95
52 .. 62:'9
-O.blQ
-2.1194
-3.511
-5.049
-6.527
0.038
0 .. 124
Oa205
-8.0Ob
0.427
0 .. 494
0 .. 551
9.
0 .. 618
10.
C. E. lfuore, NSRDS-NBS 35, Vol. 1, Reissued 1971.
11,
12.
C. E. Moore, NSRDS-NBS 3q, 1970,

J. R. Downey, The Dow Chemical Company, Thenr..."l Research. AFOSR-T:-78-090, March, 1978.
17.715
18.254.
18.194
19.315
19.878
20.421
20 ..966
22.605
23.. 153
5 ... 984
49.612
4'9.H6
49. ell
4q.924
50.024
55 .. 1393
55.Z00
55 .. 305
55 .. 408
55 .. 509
50.122
50.219
50.H4
50 .. 407
50.499
25.152
2S .. 90l
26.454
27 .. 006
55 .. 609
55 .. 107
S5~803
5'~!97
50 .. 589
50. U8
50.766
50 .. 852
5S~9qO
SO~'937
,Z8.10'
Z8~ 662
29.214
2:9 .. 761
3Q .. ll9
51t~8n
-Itl.HO
-29.095
-21.937
21.405
19.944
18.482
L7.019
15.554
49.QSO
49 .. 161
49 .. 282
49.)94
49 .. 50..
5~.406
56 .. 473
53 .. 251
50.189
52 .. 012
52 .. 098
52 .. 125
52.151
52.1761
5.H7
5.195
5.113
5.331
5.341
5~418
bEhZOO
-65.243
-,'-1.439
9.:335
9 .. 845
10.351
10.871
11.386
52.401
52.5bQ
52.732
5 .. 406
-1l7.'UZ
45.940
40.1""'"
40.341
40.539
~Z.22a
534487
53.628
53.165
602.885
59.71)6
56 .. 533
0.0
39609
p,
8.82b
52.051)
53.197
65.998
66.142
66 .. 200
Weight
&i
cm--
'51.911
51.948
51.982
52.QIIt
52.044
5~Z58
5J~]44
INFINITE
~uan'tum
0.06 kcal/mol
6.798
1.304
7.811
8.318
5~Z39
5.363
5.176
3p ,
LugK.
65~M3
64.684
51 .. 448
51.528
51.599
44.757
45.016,
45~ 262
45.498
45.124
4&.90],
5~39Z
1lIGf'
65~661
65.661
65.212
State
'" 66.20
b .i?'JZ
51.482
51.678
5l.9&7
S2~6(H
Electronic Levels and
29a .lS
0.06 kcal/mol
~4.484
5~219
53.046
AlIt'
6Hf
.t
~l.893
~4.1'91
~.724
50181
50200
3. Z3Z
3.741
--
tllIfD '" 65.65
4.259
4.169
5 .. 218
50s 185
51.279
3600
3700
3800
3900
4JQO
5600
5100
5800
5900
6000
41.633
42.069
42.4S0
42.867
GFW :: 32.06
(IDEAL GAS)
SULFUR MONATOMIC (S)
ll.511
22 .. 058
23 .. 702
Z4.251
24 .. 801
27~
551
52.66ft
52 .. 698
52 .. 132
'52 .. 16'5
52 .. 199
52~832
52.16+
'2&1.5
52 .. 925
52 .. 955
52: .. 984
53.011
51.0n
51 .. 061
5) .. 084
5J .. l05
51.126
53~1"
53 .. 161
51 .. 115
33~oza
31.5S5
10.137
-9.486
-10.967
-12.44'9
-13.931
-15.414
-16.898
vlt.)91
v3 .. 130
-2.798
2.499
~l.O22
O~2n
O.. 35J
6n
o.. nz
Q ..
thermochemical cycles
value, obtained
(~).
[:'Om
photoionizdtion
precise spectroscopic measurements

(~. ~),
reviewed by Herzberg (Z). Gaydon (!), Brewer

Heat
(~.>,
.snd torsion-effusion measurements (~).
and Drowart and Goldfinger
Cap~ci ty and Entropy

The electronic levels for S(g) are given in the compilations by Hoore
0 .. 831
0 .. 816
0 .. 9)3
-22.841
-24.. 328
-25.815
1 .. 022
1 .. 0640
Earlie!' measurements have been
(~.>.
(!2..
Our calculations indicate theft, except
for the five levels lying below 23000 cm- l , the inclusion of levels up to n :: 10 has no effect on the thermodynanUc ~unctions
to 6000 K.
This is a result of the high energy of these levels; the fifth excited st"te lies at 52623.58 cm- l above the
ground state.
Since the inclusion of these upper levels has no effect on the therodynamic functions (to 5000 K) we list: only
and the fund<!mental constants.
The reported uncertainty in S29S is due to uncertainties in the gram formula weight
EX"tension of these calculations above 6000 K may r'equire consideI'ation of the higher excited
states and utilization of proper fill and cut off procedures
(~).
In fact, the inclusion of these hieher excited states and
The 5 298 vl'Ilue adopted by CODATA
,~}
is within 0,001 cal/(:"lol K) of the value
reported here.
Thermodynamics~,
::z..
331 (1972).
4.
J. H. RiCKS and R. F. Barrow, Can. J. Phys.

21<23 (1969).
J. Drowart and P. Goldfinger. Quart. Rev. ~, 5145 (196&).
J. Berkowitz and W. A. Chupka, J. Chern. Phys. ~, 4245 (1969).
5.
V. H. Dibeler and S. K. Liston. J. Chem. Phys.
2.
3.
~.
482 (1968).
6.
P. Budininka.s, R. K. Edwards, and p, G. W"h1beck, J. Chem. Phys.::!. 2859 (196B).
7.
B.
G. Herzberg, "Spec'tra of Diat:omic Molecules," 2nd ed., D. Van Nostrand Co., Inc., New York, 1963.
A. H. Gaydon, "Dissociation Energies and Spec'tra: of Diatomic Molecules," 3rd ed . Chapman and Hl!ill Ltd., London, 19613.
L. Brewer, J. Chem. Phys.
~,
""
:J:
"""
m
::a
i:
~).
11143 (1959).
0 .. 1816
-18~383
-19.869
-21.354
is supported by additional studies on
oo
:J:
i:
o
J>
,...
~
,...I:D
m
!P
.....
Cd:)
CD
N
en
c:::::
"'a
"'a
,...
m
m
i:
13 .. 979
-21.J04
1.105
..28.791
1 .. 140"
-30.280
-31.769
-33 .. 259
-34.74'9
-36.23'9
1. .. 182
1 .. 21.1
1 .. 2S!
1 .. 21111
1 .. J2:0
Dec. 31. 1960. June lO. 1961

Dec. 31, 1965. Jua.e 30. 1971;; S-pt. lO, 1977
P
jJ3
...
U)
lID
W
W
CIII
II\)
:..
(,0
Co)
"
iI'
"..
:T
C')
:T
SULFUR UNIPOSITIVE ION (8)
ID
:3
:xl
ID
SULFUR}
( IDE A L
MONATOMIC
GAS)
:""
UNIPOS(TIVE
ION
(S +)
Ground State Configuration
5 .98.15 :: 39.082
GFW~32,059451
;t
ls-Sjl2
<
....
:-"
Z
...
!.:I
CD
CD
N
il.Hfg::: 301l.57
0.008 gibbs/mol
t.Hf
298
S+
0.1 kcallmol
,lS "" [306.lo7S] l<:ca1/mol
Electronic Levels and _1uantum Weights
GfW :: 32 .059451
lIDEAL GAS)
T.
..
- - - - _...I---~
Cp'
S"
-(G"-W. .)rr
kcaIi_
Jr-H"_
JI.Hl"
"GI'
f.i~
.8.i
45 /2
3
20 /2
3
LocK.
-1 .. 481
304 .. 561
lO.
4 .. 968
39~O1!l2
3'9 .. 082
0 .. 000
30ft.47S
295&620
-216.692
4 .. 968
0 .. 00'9
39 .. 113
40 .. 542
4l .. 6S0
39.. 082
4 .. '9&8
39 .. ZJT
O~S06
-l15.101'
-159."5
leOO3
306 .. 483
)06.317
306.432
295 .. 5'52
liIl .. 865
]9 .. &-45
268 .. 211
-125.982
~556
40 .. 051
-103.6'55
43 .. 322
40 .. 470
40 .. 869
41 .. 248
41 .. 607
306 .. 510
lOCh 763
29,J..996
29 ..... '551
"295 .. 101
28<\ .. 516
4'5 .. 094
1 .. 500
le996
2 .. 419)
2 .. 990
3 .. 461
4 .. 968
4.968
4 .. 969
45 .. 567
116 .. 000
<\6 .. 3'1
U.166
-H .. I08
Itt ..
42 .. 266
42 .. 569
42 .. 855
43 .. 128
3 .. 984
4 .. 480
"' .. 911
5.n~
2'95 .. 648
296 .. 1..90
296 .. 728
2'H .. 264
5.911
2'n~196
264 .. 008
261 .. H2
258~ 897
1600
4~969
,U .. 4Z9
4.911
4 .. 913
4.916
4.981
U .. 710
~e .. 014
48.283
46 .. ')]9
1t1 .. 381
43 .. 633
43 .. 669
44 .. 094-
6.. 468
6.965
7 .. 462
1.959
8 .. 451
298 .324
298 .. 848
299 .. 369
299 .. 889
300 .. ""05
256.286
253.642
250.961
248.265
245 .. 535
~]5 .. 001
-32.607
1800
1900
-26 .. 5S7
-26.830
4.981
4 .. 996
50 .. 001
48 .. 182
49 .. 014
49.216
49 .. +'0
49 .. 655
8 .. 956
9.4'55
9.955
JO.456
lO .. 959
300.920
301.431
3D1 .. 9H
301.4053
302 .. 9&3
242:.119
239 .. 9'li11
-25 .. 266
-23 .. 841
for the five states lying below 25000 cm-:", the inclusion of levels up to n :
217~U'"
-lZ .. 538
2H.368
Zll .. 520
-21.3+2
-lO .. 239
Il~
464
30l~47lt
-l9 .. 220
11 .. 971.
]03 .. 984
304 .. 491
30S .. 010
305 .. 5lS
2:280651
225.165222.859
219.934
200
<
......
4 .. 968
1000
4 .. 968
4 .. '968
4 .. 968
4 .. 968
4 .. 968
1100
1't .. 9U
uno
UOO
1400
iSOD
noD
2000
2100
2200
BOO
2400
zsoo
...
2600
2100
2900
3000
noCl
]200
3300
HOD
"
1600
HOO
3800
)900
.000
HOO
. . OO
.,100
....
. . 00
4600
4100
480Q
4900
5000
4 .. 968
5 .. 021
'5 .. 018
'-'2
'U~9a5
44 .. HO
5eOse
5.082
5 .. 10e
5 .. 139
'\.9.853
50 .. 0<\4
5.172
50 .. 564
5 .. 209
5 .. 249
5 .. Z92
5.318
'5.387
'So. 754
50.920
so .. BO
SO .. HO
Sl.GS3
51.Hl
St.191
<\4 .. 310
44 .. 511
<It'll. 116
4400908
4S~
(9)
45~271
4'5.44_
45 .. 611
1t5 .. TTl
45 .. 929
",6 .. 081
l5.609
16 .. 145
-11.395
-160.'514
~15 .. 80a
032
l!1 .. 0S5
208.062
205.OS4
20,20030
-1'5.089
-14 .. 414
-13.779
181
-12 .. 6015
-13~
198.990
195.935
-12 .. 080
-1l .. 5H
192~S46
-11 .. 092
310~312
~10 ..
310 .. 865
189.783
ltUh686
47 .. 524
47.63'9
41 .. 1'51
41 .. 862
4>-7 .. 9Tl
19.474
20 .. 0 ..9
20 .. 630
2ie 2.17
Z1.810
3H.4B
183.515
.!IU ~985
312 .. 552
313 .. 124
lll .. 7Ql
180.449
171.311
IH-01.59
110.. 995
52 .. 949
~ .. G79
".077
~ .. 286
22. .. 409
23 .. 015
.2].626
24.243
314~Z64
53 .. lOa
315 .. 459
167.818
164.6.26
161 .. 4('3
116 .. 055
316 .. 655
158 .. 209
154 .. 981
n 7 .. 258
-6.502
-6 .. i:'!ltl
-5 .. 989
-5 .. 7 .... 5
-5 .. 283
-5 .. 06l
-4ea5t
-4 .. 645
-4."6
52.133
5.720
5. no
5.840
5 .. 901
5 .. 962
52 .. 549
52: .. 6M
52.81 J
'52 .. 274
52:~4IZ
4S .. Ul
48.587
5600
50101)
6 .. 583
54.189
6~6lZ
54.306-
5800
6 .. &11
6 .. 1Z2
6 .. T6~
!H .. S)6
54..650
6000
30b.563
101 .. 087
30T .. 61'5
308.146
214~
-18 .. 274
108 .. 661
309.2Z0
309 .. 764
48 .. 388
48 .. 488
5901)
15.G17
lQ6~0."
!B .. 9S2
54 .. 0n
5\~<\Z2
2 .... 867
48
"&8 .... "'"
780
108 .. 815
48 .. 968
490060
49 .. 15L
109.241
49.3]1)
49.418
25.496
Z6 .. l30
26" 170
21 .. 416
Z8 .. 067
3H~1!I69
:n9 .. llZ
iSl .. H2
14111 .. 490
1.. 5.220
141 .. 952
U8 .. 6oE;1
28.123
29 .. 383
320 .. 331
320 .. 959
135 .. 369
132 .. 061
30.049
nl~581
]0.711"1
n.l"ii]
322~S5l
3l7 .. 865
lU .. US
319 .. 092
322 .. 218
us .. 7"2
12S .. 4U
lZZ .. 01'1
2Pl12
2l+5i4. 9
2P3/2
214S71. 6
The heat of fo!'m",:tion 6.Hf O is calculated from the equation S(g) '" S+Cg) + e-(g> with auxiliary data (~.>, using an
ionization potential of IP :: 83558.0 cm- 1 {238.904 kcal/moU.
This ionization potential, <'1S reported by Hoare (!) in units
of ern-I, is converted to units of kce.l/mol using the current CODATA fundamental constants
(~).
The \.lncertainty in t.HfO
lies lTIdinly in the I..lncertainty for De{S;: ,g}.

As ment:ioned above, tlHfhs{S+ ,g} is obtained from llHfO(S,g) by using INS) with JANAF (1) enthalpies (He - HZ9S ) for
lIHr
29S (S:: S+ +- e-) differs from d !"'oom-tell1pe!"'dture threshold energy due to inclusion of th~se
enthalpies and to threshold effects discussed by Rosenstock et a1. (~).
lIHf'298 should be changed by -1.481 kcallmol if it
SCg}. S(g). and e-(g).
is to be use.d in the ion convention which excludes the enthalpy of the electron.
-30.""11
16 .. 686
17 .233
11.784
53 .. 586
53 .. 109
53.831
5500
14.027
1 5'50
2U~991
-53.436
-48.'536
-44 .. ')8]
-40.81 J'
-11.121
18 .. HZ
18.905
51.'549
51.699
'51 .. 64&
')1 .. 991
Sl .. 3]5
5} .. 461
".0
12 .. 993
1l .. 50a
46 .. 229
46.373
460.514
46 .. 650
46 .. 184
fhllll
6 .. 314
6 .. 429
6 .. 482
6 .. 534-
5100
520Q
5300
12~4aO
268 .. 9S5
2M, .. 504
-15 .. ]95
-S9.304
ll+SSIt.B
Heat: of Formation
-81.698
-6th"]
46.9H
47 .. 041
47.166
47 .. 288
41 ... 07
5 .. 436
5.491
'5.5 .. 6
5 .. 602
5.661
6 .. 023
6.084
6.144
6.Z01
6 .. 261
'0\6
280 .. 894
215 .. 986
273 .. 702
21L .. 356
14853.0
2D5/2
The electronic levels for s""(g) are given in the compilation by Moore (2, II'.
to SODD K.
Our calculations indicate that, except
S-has no effect on the thermodynamic:: functions

l
This is a result of the high ener-gy of these levels; the fifth excited state lies at 7939lj.8 cm- above the
ground state.
Since the inclusion of these upper levels has no effeCt" on the thermodynamic fur.ctions (to 6000 K) we list
only the lowest lying states (i <25000 crn- l ).

weight and the fundamental constants.
The reported uncert"ainty in S298 is due to uncertainties in the gr'ar.t formule.
Extension of these c'llculat"ions above 6000
j(
may require consideration of "the higher
excited states dnd utilization of proper fill <lnd cutoff procedures (~).
(")
:J:
1;;
rn
rn
.....
l>
References
1.
S(g), 9-30-77; e-{g). 3-31-77.
2.
C. E. Moor-e, NSRDS-UBS 31.: (l970).
3.
E. R. Cohen dOd B. N. Taylor, J. Phys. Che;:!. Ref. Ddt9.
4.
C. Eo Moore, NSRDS-NBS 35, Vol. I, ReissCJed 1971-
!.
663 (1973).
5.
J. R. Downey, The Dow Chemical Company, Thermal Research, AFOSR~rR-7B-0960. March, 1979.
6.
H. 11. Rosenstock, K, Dra.:xl, B. W. Steiner, a.nd J. T. Herron, J. Phys. Chern. Ref. Data
~~
SI.1PP. 1 (Hl77).
6015
-10 .. 200
-9 .. 185
-9~ }"O
-9 .. 012
-8 .. 650
-8 .. 305
-7 .. 913
-7 .. 6055
-7.350
-r .. 056
-6.7H
-5 .. "510
Sept. )0, 1977
s+
(IDEAL GAS)
SULFUR UNINEGA.TIVE ION (S-)
SULFUR,
(I
DEAL
r-IDNATOHIC
GAS)
UNINEGATIVE
ION
(S-)
G.fW = 31.060549
17.76 ~ 0.2 kcal/col
Ground State Configuration 2P3/2
iJHfO
Si98.lS :: 39.392
AHf~9a.l5 :: (16.772] ked/mol
!.
0.01 gibbs/mol
c:::
S-
GFW=32 _060549
Electronic Levels and _~uantum Weights
?_tdte
~--- .....,...I - - - -
T, K
Cp'"
S"
-(CO-If". .)ff
<<o0001----_
H"-H
g
..
&Hf"
-i.S4,s
17 .. 162
6Gf"
LacK.
2P1l2
SG148
1000
5.121
5.082
'h067
SeOS'S
1.&00
SeDlJ
1100
lISOO
1900
2000
5 .. 01.9
5 .. 0U
2100
2200
S .. 007
2100
2400
2500
5 .. 001
4 .. 998
....
]lOO
3300
...
., ..
3500
,noo
:Ill
:""
II
...
III
I'
<
!i!-
....
:"
5&09'9
1200
1300
1400
1500
:noo
iii
5&280
5&226
5.182
.00
.uOD
II
39 .. "25-
39.392
39.605
40 .. 007
0.010
0 .. 554
1.. 092
lfh763
15 .. 110
14 .. 812
8 .. 750
6.171
3...894
-6 .. Jilt
-)~ 115
42 .. 190
41.159
43.969
44.. 663
,,"5&212
",'5&113
"to .. 454
40 .. 900
41 .. 328
41 .. 133
"'2 .. 114
1.623
2.148
2.668
3 .. 185
3 .. 698
13 .. 990
1 .. 789
U.2l9
-0 .. 511
-.0 .. 93 J
-0 .. 183
-3 .. 244
-0 .. 652
0 .. 051
0 .. 886
0 .. 164
0 .. 837
46 .. 300
46.H3
U.149
41.524
+7&112
'+2 .. 473
"'2 .. 811
4 .. 209
4 .. 118
5.226
5 .. 132
6.237
"3 .. 198
4S.S{)3
48 .. 790
49.061
""9.]19
43 .. 98'5
44.241
1;4 .. 486
44 .. 720
6 .. 141
7 .. 244
1 .. 147
8 .. 249
8 .. 750
4'.158
9.252
45.363
45.561
9 .. 753
4Q.98'9
.2100
2800
"00
)000
-6 .. -\50
5 .. 446
5.413
'5&H5
::r
as 799
...
10.
::r
!'I
10 .. 172
5.445
"
'<
0.000
lO.
'00
~
'V
39.392
)9.192
5o.0,*,5
S~010
5~024
5 .. 010
S .. QD4
4 .. " 6
4 .. 994
4- .. 993
4 .. 991.
4 .. 990
4 .. 981
4 .. 981
4 .. 9"
4 e 985
4 .. 984
4 .. 98]
4 .. '982
49 .. 563
49 .. 196
50 .. 019
500212
500416
43~ 129
43.4]0
43 .. 7U
44.'"
0\5.151
45.934
11.151
51~51,0
46.'913
51 .. 668
!!H .. 822
47 .. 1)60
14.21,9
L4 .. 748
IS .. 246
51 .. 177
51 .. )U
51 .. 970
52 .. 115
41 .. 201
47.340
41.. 4n
52 .. 255
52 .. 392
47 .. 605
47 .. 732
52 .. '25
5Z .. 654
4 .. 982
4 .. 981
,,",.980
52 .. 780
47 .. 851
41 .. 91'8
48 .. 097
41.00
4 .. 980
4 .. 919
4 .. 919
", .. 91S
4&911
5Z .. 903
U .. 2U
5)~023
48.325
48 .. 4)6
48 .. 5"
"8 .. 650
4 .. 917
SJ .... 76
4 .. '11
4..977
45'1'&
5)8513
5) .. 6'1
4 .. 916
5'.'91
0\ .. 916
55 .. 990
", .. 975
54 .. G86
4 .. '75
5+ .. 111
....
....
........
........
00
4'00
0100
4100
.900
51.00
5300
4 .. 9n
4 ... 15
4~'J4
'100
4 .. 9"4
4 .. 914
. .00
6000
44 ...
.. '''''
.,.
"I)G
llelS3
4KIo .. 1U
46.282
46.40\8
46 .. 608
U0763
50..632
50 .. 820
51 .. 002
:)800
)900
4000
..~oo
10 .. 253
La .. 153
!U~14Q
53 .. 25'
5l~)61
5).191
48 .. 1~
. . . . 56
48 .. 955
49,.053
49 .. 149
-4 .. 504
-4 .. 971
-5 .. 441
-5 .. 91-\
-4 .. 638
-~ .. 660
-1t.651
-4.626
-4 .. '571
-6 .. 191
-6 .. 870
-1 .. 351
-4.492
-4.390
-4.266
-1 .. 8U
-4.122
-3.'S8
-4 .. 042
-8 .. 321
-8.812
-3.713
-3.510
-9~301
-3.3lt8
-l.BD
-10 .. 182
-2.855
-'.79)
-:U~218
-H~l74
-2.582
-2 .. 2'93
74'
-U .. 212
-12 .. 172
-i.'"
-i .. ,n
16 .. 243
-U~21Z
-1 .. )37
16.742
17 .. ZltO
-13 .. 11"\
-0.'"
-0 .. '26
1'5 ..
u .. na
""14.. 276
-14.J7'9
-1 .. 102
0 .. "7
0 .. 436
0'.... 05
0 .. 375
0 .. 346
-0 .. 251
O.in
0 .. 53'
-0 .. 008
0 .. 954
-0 .. 051
-0 .. 1n
3 .. 201
1 .. 694
4.189
4.69'
5 .. 213
-0 .. 152
-0 .. 172
-0 .. 191
-0 .. 209
-0 .. 221
24 .. lOG
-21 .. "1
-21 .. '64
25.. 205
ZS .. 7C!;
26 .. 200
-u .. ou
5 .. 142
6 .. 21'9
6 .. 121
1.:515
-o .. Z99
2.1 .. 611
7.. 9'.
-0 .. 3U
-o .. n3
-26 .. 211
H. Ho'top "nd W. C. Lineberger, J, Phys. Chen. Ref. Data ~. 539 US75}.
s:
H. M. Rosenstock, K. Dr4xl. 8. W. Steiner, and J. T. Herron, J. Phys. Chern. Ref.. Data~, Supp. 1 (1977).
t:. R. Cohen <!ind B. N, Taylor, J. Phys. CheJl'J. Ref. Da'ta ~, 663 (l913),
H. S. W, Massey. I'Negative Ions," 3rd ed., Cambridge University Press. Cambridge, 1976.
3.
4.
a:I
r
1'1'1
Jf.I
....
CO
CI:I
~
(I)
c:
""rms:
1'1'1
Z
.....
-O .. 2't6
-0 .. 264
"'0 .. 2:12
1 .. '31
' .. IU
s:
o
2.
-0 .. 072
-24,.07')
-24 .. 605
.... .25 .. 13.
-.U .. 614
9 .. '11.4
::J:
1'1'1
II
1.
-O~029
-2].. "4)
1.0 .. 519
10..93"
'TI
::J:
1'1'1
0 .. 031
0 .. 01.4
2 .. 733
21.190
Lacking any
0 .. 060
-U .. n l
-19 .. )65
-19 .. iI!IIZ
... 2:0 .. 401
-20 .. 92:0
49 ... "
The thermodynamic functions of the negative ion are
0*182
0 .. 151
0 .. 132
0 .. 101
0 .. 084
-11 .. 331
M .. 6Z9
"' .. 114-
(~).
O~1l7
2i. .. 12l
26.. 698
The ground state and the fine-structure separation (1l82:t2 cm- 1 ) for S-Cg) has been experimentally de'termined; a. discussion
0 .. 289
0 .. 261
0 .. 23 ...
0 .. 2:08
21 .. 22\
21 .. 195
21.692
A(s). Additional discussion is given by Massey (:!.>. The 6Hf" value is converted 'to a .6.Hf
value for S-(g) hy including
298
iJHr
(s-:: S + e-) differ'S from a room-temperature threshold
298
energy due to inclusion of these enthalpies and to threshold effects discussed by Rosenstock e't al. (~). llHf 29B should be
References
-0 .. 093
-O .. IU
49 .. 61f
ha.s an excellent discussion on the experimental and theoretical d<.'!terminatiol"ls of
0.565
0 .. 532
0 .. 499
1.382
1.. 821
2 .. 211
-22: .. 4>11
(~)
O~5lil'9
-11.125
24..210
.....
The fOl"'l:'ler
calculated using the recent CODATA fundamental constants (~) and assuming that S-(g) is an ideal monatomic gas.
experiment41 evidence as to the stability of any excited sta.tes, we assume no stable excited states exist.
0 .. 633
20.. 126
n .. Tt:!
changed by +1.481 kcal/mol if it is to be used in the ion convention which excludes the enthalpy of the elec'tron,
(~).
of the N!levant work is given by Hotop and Lineberger (:!) a."ld Massey
-16 .. 291
-16 .. 80<\
-11 .. )14
22 .. 219
enthalpy differences (He - Hi9S) for 5-(g), S(g), and e-Cgl.
c..
J:Io
Z
J:Io
This value has been recommended in the critical compilations by Hotop and Lineberger (:!) and
(lj7.90ltO.012 Jrccallmol).
Rosenstock et a1.
0 .. 118
0 .. 103
0 .. 668
-15 .. 284
-15 .. 790
22 .. 111
U.21'5
""
Hellt Capllci ty and Entropy
1,' .. 2'52
1'9 .. '110
20 .. 228
18 .. 236
&i
Heat of Formation
The hea,'t of fOrlJ".ation 6Hf is calculated from an adopted electron affinity of S(g) of EA ::: 2.07722.0.0005 eV
O
0 .. 805
0 .. 172
" .. n"
.9 .. 1'72
50 .. 01'1
-2 .. 6-80
-3 .. 129
-1 .. 583
-10~287
,54~""
. . ,Ie,
54 .. '"
-2 .. 235
-4 .. 054
A4.239
4.388
-4 .. 503
-4 .. '585
12.252
54 .. 365
".155
-1 .. 191
12 .. 75l
13.2:51
13.150
49 .. 243
49 .. 3)5
49 .. 425
49 .. 514
49 .. 602
5.~n"
-1 .. 364
-3 .. 559
-3 .. 829
i~
2P3/2
-0 .. 350
-O ..
-0 .. )82
-0 .. 398
J"
Sept. 30. 1917
s-
....
CO
10
Co:!
U'I
C
N
CD
w
en
1:11
r;
:')
STRONTIUM
MONOSULFIDE
SSR
(SRS)
II
!L
(CRVSTAL)
~It
......
z:
,)
;.a
...
:0
:D
~
GFW=119.68
~-----p~~-------
T, K
Cpo
10.
O.. DOO
7 .. bSO
10 .. 740
lOB
11.6 ... 0
..
l l .. b"
12.000
12 .. 400
ll .. 710
12 .. 930
13 .. 120
U.210
1000
13 .. 4",o
1100
13 .. 510
S"
-IC"-"'_lrr
"GI'
.... K.
-1.lQ4
0 .. 000
0 .. 022
1.203
Z .. ~24
-HZ ..000
-11l .. 578
-112 .. 995'
110 .. 851
80.158
bO .. 145
48.0'24
16.422
HuHl
-no .. ~'i
2.)&914
121 .. SSJ
81 .. 264
lq~820
U, .. BH
2Z~S4l
17 .. 694
24.ti32
26 .. 808
28 .. 5'\-8
18 .. 6'98
.2:0 .. 7lb
30 .. 101
21 .. &14
.....
31 .. 509
22 .. 588
8 .. 'lP2 1
-126 .. 9$0
-127sl't7
-121 .. 1'55
-10' .. 21.3
-108 .. 502
-lO8 .. ~4
-106 .. 675
-1~ .. 401
32: .. 196
23.458
10.271
1l .. 635
13 .. 011
iott .. 401.
-129~O16
-102 .. 01.4
20 .. 268
-129 .. 003
-126~92Z
-128~830
-99*SSl
-97~ 101
-94 .. 66)
16.325
15 .. eOl
-1280130
-92 .. 226
13 .. 4lJ
19 .. 719
1.3.700
)) .. 982
24.286
Beall
U~960
35 .. 08"
36 .. 113
:H .. OBL
25 .. .015
2'5 .. 827
26 .. 545
14 .. 086
4 IIf'
INFINITe
11 .. 871
16e350
UOQ
1500
~11l .. 1111
-111 .. 601
-11). .. 241
-llO .. 864
-2 .. 059
3 .. 680
1t .. 963
7 .. '585
-11.3 .. )31
-111 .. 6045
j;
lqOO
lDOO
-1(}9 .. S72
39.180
:43 .. 875
29 .. 162
Z5D9~
22 .. 816-
18 .. 132
.HOO
2200
2300
2400
:ZSQO
2.600
2100
2800
2900
3000
-89 .. 796
12.265
l!. .. U6
9 .. 967
8 .. 942:
-1~9 .. M9
-82 .. 09)
-H .. 14:!
-13 .. 0\19
24.,,75
-lSg e 159
-609 .. 120
25 .. 964
27.465
2fl1.. nq
30. 50S
-158~663
-158 .. 161
-151.656
-64.8415
-60 .. 591
-56 .. 359
-5ZD 150
37 .. 994
3t1 .. 859
3' .. 681
40 .. 466
21 .. 233
11.218
27 .. 891
28 .. 52,
29 .. 132
H .. Z17
29 .. 717
18 .. 6'1\>5
20.(114
21 .. 5035
22 .. 999
azSo
41 .. 937
42 .. 630
43 .. 297
4).9... 1
30.282
)0.826
31 .. 356
4"'.564
12.362
U.lc6
"5.153
).2..84)
32G~
33.310
33.595
4t6 .. 12Z
46 .. 875
41."14
]3.165
]"'.208
34.639
36.135
14~
1.4 .. 950
15 .. 075
15.200
15_12S
15.450
15.'$75>
15.100
15 .. 825
15~9S0
ll~flIbl
-12111 .. 621
-161 .. 071
-1600 .. 609
-160 .. 133
-151 .. 150
of Schenck and H/!JIUI'Iersci'utl.idt (.) below.
35.159
18 .. )21.
-,.7.959
-4103.189
-39.634
-35.503
-31.386
Ot:~er mass-spectrometric studies of Berkowitz and H..... rqu;,.rt (1) and Colin e't al. !.~.>
are also listed. The calculated 31"d law ll.Hr(29S 0 K} may have. an uncerta.inty at 0.5 k!U!.l/mol since the JAMAF free energy
functions are partially hased on the estirn.!l.ted Cp data (abo .... e 300 j().
The he<!lt of solution studies (!, ,e:) show wide dbagreenuent frail'! the maSIj spectrometric studies (~, !. !). Our experience
tends to indicate that mass spectrometric experilnents provide very good dat~ on gas phase species for homogeneous reactions,
but are not as reliable fot' condensed phases in heterogeneous reactions. A weighted average of the equilibrium and heat of
solution studies, 6Hi298(SrS,c} = -112.0.:1:'1- kcal/ll'lol is 4do]>ted in the hbulll.tion.
8 .. 011
1 .. 193
6 .. "2
5e 151
(1967)
(p) Cater (1967)
() Schencl:. (1933)
<.U
Reaction a
Method
(~.> Ct!lt'er
Berkowitz (l963)
Knudsen
III<'lSS
spec.
Knudsen m4SS spec.
Equilibrium
Hass spec.
Range TIl(
1925-2181
1825-'2181
1'237-1383
1809
(!!) Colin et a1. (1961.;) Mass spec.
1857-2170
(~)
1400_1700
Ni.konov (l96l)
Vaporization
t.Hri98/(k.calfmol)
3rd law
liHf 29S C
No. of
Points _
'Sb
gibbs/mol
Equ.ation
Equation
1.26
212,70
2l0.18.t0.:38 _104.70:t2
0,23
131. 7S
131. 29~0. 08 -105. 43.!:2

-61.!. 55.t1. 3 _llO.02:!:1I
21Q.1S1'1.0 -204. '1 .t2
8.8:!1.6
-12.612.8
Equation
2nd law
-S3.012.4
-3.31.5.5
102.6
-3.3
21. B 12.'1107.7 .to.S
:l:
-119 8 U6
-B2
'30
m
~
5.13Z
4,.559
aRel!lctions:
-156 .. 6U
-156 .. 118
-15S .. 637
-155 .. 145
-15<\ .. 661
from which \i'e calculate t\Hf

(SrS,o) -= -112.812.0 kcallmol, using the same auxiliary data.
298
Cater a.nd Johnson (~) determined that SrS sublimes congruently and derived partial pressures of the various gaseous
species Sdg), S(g}, and SrS(g) in an effusion and mass-spectrometric study. We analyze their data and the equilibrium stUdy
U.77J
-86~~'
14 .. 210
14 .. )29
14 .. 450
lit.575
U .. l00
SS
. = _26.9.tl.O kcal/mol for SrS

283 6
(c)" 2HCl(lOO H 0.sq} + SrC1 <lOO "20,aq) + H S(aQ). We derive It.Hf'298(SrS.C) '" -1l3.H2.0 kcal/mol based on the tollow:iJ1.g
2
2
2
auxiliary data: l!.Hf~98(HC1lOO "20.aq) :: -39,657 ked/mol (:!.>. t.Hf
(H S,liq) = -9.5 kClI.lI1l101 (,). and bHf 298 (srC1 2 '200 H2 0.aq)
29S 2
;; -209.78 kcal/mol (3). The W1ceI"tainty reflects the correction to 298.15 1< and the ambiguity of the exact solution
composition. Hourlo;- (~) also measured the heat of solution of SrS in hydrochloric acid solution as bMr := -27.lt1.0 kcal/rool
SOu.l'ce
1600
1100
leaD
.6.Hf ;; -Ill. S .t '" ked/mol

O
lIHf
,15 :; ~1l2 t. if ked/mol
298
0,2 gibbshnol
Heat of FOI"i!l.ation
Sabatier (~) measured the heat of solution of SrS in hydrochloric acid solution as 6Hr
-111 .. 171
-111 .. 969
-111 .. 997
-1l2GOOO
Z. )45
25.966
17 .. 391.
Ifu 350
1400
llOC
H"'-II"...
INFINITE
O.OQO
5 .. 311,
5 298 . 15 ;; 16.3
GF'W :: 119.68
(CRYSTAL)
STRONTIUM MONO SULFIDE (SrS)
4.0H
l .. 5"4
le0942: .. 616
2 .. 286
A)
b 6S = 115
298
SrS{g)
SrS(c)
C)
SrSCc)" 2S0 (g) :: 5r50.ll(c) '" S2(g)

2
SrS{c) -+ 35(g) := Sr(g) + 2S (g)
2
D)
c 3rd law
SrS(c) '" srCg} + S(g)
B)
(2nd law) - 6S
29B
):10
(3rd law)
li.H~298 is used to derive AHf 298
(Srs,c).

King and Weller (1,2) measured the low temperature heat capacities from 53-296 K.
Their smooth values .are adopted in
51 : ;
the tabulation. The entropy. S~9B.1S ::: 16.3t.O.2 gibbs/mol, is based o~ 5

1.59 gibbs/mol as extrapolated by K~ng and
Weller using Debye and Einstein functions (en:: 208, fiE "311). The Cp values above 300 l< are estil'llll.ted by graph~cal
ext.rapolation combined with method B of Kubaschewski at a1. (11)'
Hel tins Data
Literature melting data for SrS(c) are not available.
the value quoted by Mills (:!1) for the melting point ,2275 !<,
seems too low when compared to the alkaline earth oxide melting points (!1).
~~ferences
M. Sabdtier, Ann. Chim. Phys.
U. S. Net. Bur. Stand. Tech. Note 270-3, 1968.

U. S. N.at. Bur. Stend. tech. Note 270-6, 1971-
I.j.
5.
6.
7.
S.
9.
Sepc. 30, 1977
!1,
1.
2.
3.
5 U8el>.
H. A. Hourlot. Ann. Chim, Phys . .!1... 510 (1699).

r. w. Johnson, J. Che.m. Phys. :1.. 6353 (l96i).
R. Schenck and F. Hammerschmidt, Z. Anorg. AUgem. Chem. 210, 313 (1933).
J. Berkowitz and J. R. Marquart, J. Chem. Phys. ~, 275 Cl963).
R. Colin, P. Goldfinger, and M. Jeunehormne. TTans. Far.!l.day Soc. E.,Q" 306 (1961+).
E. D. Cater and
B. P. NUonov a.nd N. G. Otmakhova, Zhur. riz. Khim.
ll,
Ilj.91{ (1961).
10.
11.
12.
E. G. King .and W. W. Weller, U. S. Bure.au Hines RI 5590, 1960.

O. Kubaschew8ki, E. LL. Evans, and C. B. Alcock, "Metallurgical Thermochemistry," Perg<lJl'lon, Oxford, 1967.
K. C. Mills, "Thermodynamic Datll. for Inorganic Sulphides, Sele.nides. and Tellurides." Buttsrworths, Lond.on, 19711.
13.
JANAf 'I'hel"lflochemical Tables:
BaO(c) 6-30-111; CaO(d 6-30-73; SrO(c) 12-31-72.
SS
STRONTIUM
(IDEAl
T. K
,.0o
200
8 .. 4>85
& .. 686
8 .. 194
'.0
.00
....
11200
,.""
112 .. 561
IlOO
uOIon
181012
11 .. 6)'7
LZ.2Z'6
20 ..
12.821
2600
UOO
2900
00
3100
3200
3300
....
.,....
.............
.........,.
........
........
..........
........
1500
XI
J
~.....
....
9~Zbl
1.0 .. 124>
2."
9.U&
15(10
2200
23012
2400
2S00
9 .. 0'37
'\J0471t
9 .. n l
HOO
-;
8 .. 9"'2
8 .. 981
1.2012
BOO
HOD
....
::r
& .. iUtl
'~906
42100
13.391
n.u)
1. ... 412
14 .. 819
H"-H"'_
-2~Z7iJ
-1.579
-0 .. 814
0 .. 000
22 .. 320
(1.)
x1t "'"
-20 .. 028
(.)
-1Q .. 669
()
'n
-10 .. ,52
(.)
14-.. "'85
58 .. .fth
0 .. 815
1.750
H.95~
-s.ass
24 .. 191
10.171
7 ... 10'
64 .. 163
59 .. 775
65 .. 532
6Q .. 502
2.633
1.521
2.2 .. 17)
-1.451
"O .. l'>3
0 .. 950
1 .. 214
66 .. 124
61,,201
~.414
9~058
61 .. 719
u.us
61.879
62.5lB
5 .. HO
6 .. 211
6 .. -U8
7 .. 99'S
-5 .. 0CH
-6 .. 410
69 .. 593
10 .. 3'3
71 .. 143
63.122
63 .. 6'95
b~ .. 2]9
7.118
" .. 631
-1 .. 78.5
-8 .. 91&
1~617
11 .. 155
" .. 7"
4 .. 564
4 .. 255
-to,,1M
-lL.,306
-12.429
1 .. 708
1 .. 165
1 .. 811
13.207
71.863
74.,511
lS.15b
75.799
J6.4-38
71 .. 074
n.,7M
78.)26
8.038
8 .. 974
9 .. 935
LO.92G
5 .. 260
4 .. 901
1~414
1~541
','n
(~)
-J.195
4 .. 001
0 .. 111
-3 .. 477
23 .. 476
State
INFINITE
-48.779
25 .. 1'54
65 .. 730
66 .. 190
HeCJbZ
66 .. 0]4
67.065
61."'86
14.li9
675897
68.300
68.095695083
69.465
26.15 1 2.0 kcal/raol
SS
t.Hf~9a .15 = 25.85 .t.: 2.0 ked/mol
(2.,
~)
'
,,'
sl,+
i' cm-
&i
!e'
em-
~,
L3~O,"
15 .. 3-72
16.625
] .. 983
-28 .. 816
-28 .. 654
-28.,U6
-28 .. 1bl
-11 .. 512-
-13 .. 115
-12.831
-11.9'1
-il .. 096
1 .. M8
1 .. 163
1.. 558
1 .. l7S
l .. 2D
11 .. 936
-il.838
-10.251
1 .. 0b1
19 .. 303
20 .. 121
-27 .. .tit6oft
-9.oftZl
O.. 93b
-2:1.045
-.26 .. 592
-l6. Lll
-8 .. 611
-7 .. nO
-1 .. 0.8
0 .. 818
0 .. 112
0 .. 529
0.4500
0.)18
D.. ll1
22 .. U1
23 .. 682
cm-
~t
cc-
~. cm,-I
3S8.38
1.310
(7800. ]
['.16J
[0.0943]
0.000"4
[0.0005]
(270)
[l.1)
[eOoo.]
[,.51J
to.lH)
to.ooos1
[330]
[1. 2J
[8100. ]
[11000. ]
[2,75]
[0. 09~3]
[0.00050]
[270]
[1.1]
Co.
[0.0005)
[330]
[1.2)
,..
0.12072
2.4405
0.0
['.51]
[0.111+)
2.609
26531. 2
286.S
0.00031
0.10556
,..Z
0.8.14
."
....::z::
Heat of Formation
The adopted value for the hea.t of for1ll4tion, bHf~ge(SrS,g) ::. 2S.B6~2.0 kcal/mol. is based on the Knudsen mASS spectrometric studies analy:r;ed below. The three independent studies are in very good agreement and we have chosen the average of
the me.!tsurrunents. Our value is in very good agreement with tl,Hfi9S :: 26.0 kcal/mol adopted by NBS (~) and is slightly greater
than 6Hf
= 2!&,1-t4 kcal/lII.ol obtained by Mills (~) (using different free ene.rgy functions) in a recent critic,,"l compilation.
29a
Using auxiliary JANAF data <..> and", recommended value for Dg'S2. g ) = 100.6910.01 kcal/mol (~). we calculate DO(SrS,g)
78.8t2.0 kcal/mol.
Method
Source
<1)
q>
Range TIl<
Marquart (1963)
Mass spec
No. of
Points
IB09-1934
(1967)
Mass Spec
1825-2181
Cater (1967)
Mass Spec
1826-2181
b
6S
Gibbs/mol
_1.8618.S
2010-2170
Mass Spec
Colin (1964)
(.2) Cater
(!)
Reaction
S.SS
Equation
Equation
AHf
~Ht298/(J(Cal/mol)
2nd Law
17."2117.9
3'<.19
29S
:D
ill:
on
DO
::z::
KC41/lII.ol
3rd Law
21.31DH.SO
21.375:t:1.21
25.061:1.66
2S.1:2t1.3
79.63t2.0
7!i.SSd.S
-1.16
20.aS
23.07 !O.31.i
26.82:tO.6
77.8711.0
-1.03
-80.95
_18.89 to.31
26.60tO.6
78.09tO.3
78.938
15 .. 192
U .. S'56
., 19 .. 537
-25 .. 617
-25 .. 1.16
-6.294
80.689
69.841
10 .. 211
10.515
26 .. 157
15 .. 644
15 .. 664
28.118
-2 ... 618
'leU'
St.leI9
70 .. 9)4
19~88~
-24 .. 136
15 .. 624
1l .. Za6
31s449
-23.676
-4.11145
-4 .. 1 ... 9
4 ..... 1
U .. U3
12 .. 280
11.6)3
11 .. 971
:U .. OOl
-2) .. 2U
-2 .. 100
34.5~
-22.857
)6.086
)7.601
39 .. 096
-22.511
-22 .. 215
-Zl .. 973
-2 .. 14 ...
-1 .. S06
-0 .. 114
-0 .. 250
o.. Oltt
44h511
","2 .. 02""
-21 .. 788
0 .. 361
-0 .. 022
-21.&6]
O~981.
-05056
-21.601
-.21 .. 602
1 .. 593
2 .. 203
2 .. 114
-0 .. 092
-0 .. 123
(2.. ~). Other low-lying electronic sta"t-es a.nd their vibrational-rotational constants are estimated in isoconfigurational
groups by andogy with srO <.~) and from trends ohserved in the known states of the other alkalil'le-earth oxides and sulfides (~.>.
Uncertainty in the energy and constants for the estimat-ed states may contribute as m.uch as 2-3 gibbs/mol to S at 3000 K.
'!'he molecular constants have been corrected. to the natural isotopic abundances. The thermOdynamic functions .!I.t"e. calculated
-05154
using first-order anharmonic corrections to
References
1. R. Colin~ P. Goldfill.ger, and H. Jeunehomme~ Trans. Faraday Soc.
10 .. 121
25 .. 209
-5 .. 561
0 .. 253
0 .. 191
0 .. 147
0 .. 100
0 .. 0506
15 .. 2)9
15 .. 0503
82.111
a3 .. 2~3
83 .. 695
1-\ .. ,51
" .. 126
1Z.6l6
1Z .. 958
1 .... 61)9
8 .... 5"
73.274
14 ....21
14 .. 2133
1] .. '188
M .. 942
ns5l~
U.188
't3~
'5 .. 690
16.eMl
74 .. 186
74 .. 418
oft.... 865
46.. 253
'6..37'
16 .. 70.
81 .. 016
17 .. 317
87 .. 608
74 .. f64
75 .. 045
41 .. 621
" .. 961
50 .. 296
51 .. 607
52 .. 900
-21 .. 791
-21 .. 991
-22 .. 249
3 .. 42'
-22 .. 561
5 .. 29'
5 .. 935
-CII.U3
-0 .. 210
-0.231
-0 .. 263
-0.238
54 .. 171
S'J.. 4.3I
516.. 616
S7 .. 9Z0
59"Hl
-U .. 313
-23 .. 111
-24 .. <\24
-25 .. 022
-25 .. 667
... 5Il
-0.3l)
1 .. 2)9
-0 .. 331
7 .. 906
-0 .. 3&0
8 .. 515
-0 .. 38)
6O.,3!U
-26 .. 358
-27 .. 091
15 .. 402
U .. :r77
1) .. 574
13.378
U.192
13 .. 015
12.848
.,.3H
U.6'
12.,4]
11 .... 9
88.. +23
88.677
88~UrO
72.301
15 .. 319
U .. S
75 .. 8"
76 .. Hl
16 .. 365
455
12 .. 4Q5
50012
12.U6
88 .. 924
n. .. 611
16 .. 857
77 .. 096
12 .. 0
89 .. 1"
n.no
11 .. 941
H .. 8 ....
19 .. Jllilb
71 .. 560
61 .. 550
89 .. 623
77 .. 185
11 .. 1,5
19~'+3
11 .. &12
90.. 05&
18 .. 006
18 .. 224
62 .. 139
63..919
65 .. 091
11 .. 596
91),.268
'0.. 41)
11 .. +60
1.1 .... 00
lhJ44
90~6"2
u .. ,:n
90 .....
91 .. 059
78 .. .07
78 .. 646
7i 52
79 ..054
19.252
-21.668
-22 .. ' "
-27 .. 8602
-21 .. 610
-29 .. 509
'6 .. 25-\
6" .. UO
-30 .. 31'
-1l.2U
68 .. 5059
"'32 .. 1"
-n .. U6
-U .. 096
69.102
TO.. 839
on
4 ..
4 .. 66'
9 .. 211
-O.<ft06
9~984
-0.428
-0 .. 450
-0 .. U2
-0 .. 493
-0 .. 515
10 .. 103
U .....3.
12 .. 11.
12 .. 951
n .. nl
14.05.21
15.. 1 ) '
1'.. 166
11 .. 019
o1iReactions:
A,)
S)
b 6S .:: b.S
29S
m
ill:
gr
;:aJ
0 .. 616
15 .. 146
U .. 216
60eo
26 .. 155
lAcK.
25 .. 860
UOO
"'00
Z6 .. 155
26 .. 171
26 .. 153
AGI"
0 .. 016
65.254
t 2.0
kcal/mol
58,078 1 0.10 gibbs/lIIol
"Electronic and Molecular Constants

------~
58 .. 018
49012
SZOO
.....
4111"
--------~
SI .. 130
60 .. 602
62 .. 553
72 .. 51tO
AHfO '"
Symme try Number ::. 1
11 .. 3ZS
1.4 .. 5'55
59 .. 053
78.8
Shs.IS : .
GFW=119,S8
~---!111*1""'---'
Cpo
SO
-(G'-II"..)IT
0 .. 000 INFINITE
O~ODO
65~Z'6
7.191
""S02
,.. .. 772
58 .. 142
1 .. 051
58 .. Q18
8 .... 19
" ... 01'8
3.0
60.
~
'V
GAS)
DO : .
SSR
(SoS)
MONOSUlFIDE
GFW '" 119.68
(IDEAL GAS)
STRONTIUM MONOSULFIDE (SrS)
Sr(g) + S2{g) '" SrS(g) + S(g)

Sr(g) + S(g) .:: SrS(g)
J;;
(2nd lAw) - 6Hr298

Electronic levels (Too) and vibrationa.l-rotational consta.nts for the obs-erved states are from the optical study of BarroW"
Q.;
and
Q! in
the partition function Q =
Qt:iQ~Q!siexp(-C2i/T).
!
.....
:I
N
en
c::
."
."
!.
m
iI:
m
306 (1961.1).
2.
3.
J. R. Harquart: and J. Berkowih. J. Chem. Phys. :!!.. 283 (1963).

E. D. CAter and E. W. Johnson. J. Chem. Phys. !!1.. 5353 (1967).
tI.
5.
6.

K. c. Mills ~ "Thermodynamic Date. for Inorganic Sulphides, Selenides ~ and Tellurides." Butterworths. London~ 1971.1.
JANAF Thermochemical Tables: Sr(g). 12-31-70. S(g). 6-30-71; S2(g), 12-31-65. BaO(g). srO(g}, 5-30-711; BeO(g). CaD(g),
7.
MgO(g). 12-31-711-; BeS(g)~ MgS(g). Caseg). BaS(g). 9-30-77.

"Diatomic Molecules, A Critical Bibliography of Spectroscopic Data," 1-1973, R.
r.
....Z
Barrow, ed., Centre National de 1."
Recherche Scientifique. Paris, 1973, p. 42B.
-0 .. ,)6
-0.. 5051
-0 .. 511
....0 ... 599
-0 .. 620
Sept. lO. 1977
SS
$)
54
(Q
.....
....
c:.,)
CD
W
CCI
~
'V
:::r
!I'
'<
(')
~
::IIlI
SULFUR",
( IDE A L
ts 2 )
GFW=64.12
DIATOMIC
GAS)
D'O ::; 100.699
S2
j:
a. 021
5298.15 :: 54.506
Alifa :: 30.6 4
kcal/mol
0,012 cal/(rnol
:t
:'"
III
...
T. K
0
, 00
200
2.8
0.000
7.019
7.278
7 ~ 765
300
400
500
7.714
8.148
54 .. '555
8.3<;12
'58.691
....
CQ
CIII
N
State
~---,---~
r;
Cpo
-(G'-H"_lrr
It
....
....
:z
llHf
to
298 .1S
H"'-Ir_
O~OOQ
IP>jFINHE
-2.182
46 .. 590
51 .. 508
ole084
55e201
54. SOb
-le449
-0 .. 139
SO\ .'501
54.816
55 .. 413
5ft~506
'56a845
&Hl"
dGI'
O~OOO
30 .. 636
20 ~ 980
22e923
19.027
INF INIrE
-58 .. 964
-25eM9
-U .. 947
0 .. 0\4
Oe alZ
J. .. 639
3Q .. 104
29 .. 302
28 .. 251
lS.<:iSS
15.131
11 .. 7ilZ
-13 .. S08
-8 .. 267
-5 .. 115
27 .. 187
8 .. 479
-3 .. 088
0 .. 000
0 .. 000
0.000
bOO
8.553
60.236
56 .. 091
2.481
8 .. 756
62 .. 727
57.45.2
B.8)5
63.162
64.b97
58.097
'h219
5.099
58 .. 111
5 .. 1186
St;.Z95
59.849
6.881
7.183
8069Z
9.609
10.533
!.fML ____ ""y$>1'_____ Ht.!~~ ____ 2~.:JJI.9_______ .h ~~~ _____ 1_6_..Jt~J! _______ ?!! HI-. ____-.;'''_l!.I!~
HOO
1200
131)0
14,)0
1500
1600
1700
1SJO
8.983
9.,)57
9.ll!
9.205
?Z7d
9.348
9 .... 15
9.419
1900
q.'>~9
2)00
9.595
2100
2200
2300
2400
2500
t;.b44
65.550
66..3]5
61.062
67.742
68.379
600878
61.351
b8.':;l80
69.549
70.089
7.).603
11.094
61.815
62.254
62.674
6].crre.
6304&7
60"Hb
0 .. 000
O~OOO
o~ooo
0 .. 000
0 .. 000
OeDGO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
13.3oH
0 .. 000
OeOOD
0.000
0.<)00
0 .. 000
0.000
i''h2.Qa
15.2'>5
lJeOOO
GeOOO
i) ..
0.000
0 .. 000
0 .. 00,0
0.1)00
0*000
16.217
17.18"
18.lS5
19.131
ZOo ltO
0 .. 000
O~OOO
0 .. 000
OeDOO
0$000
0 .. 000
0 .. 000
0.000
0.000
0.000
0.00.
0 .. 000
9.842
9.lill
9.898
9.949
73.645
H.017
74.377
H.rZ5
75.061
65.533
1';>5.840
66.139
66.429
6b.111
21.093
22.018
23.061
24.058
25.051
0 .. 000
0.000
0 .. 000
0.000
0 .. 000
0.000
0.000
0.000
0.000
0.000
9 .. 969
9.989
10.010
10.030
10.050
75.388
75.705
16.012
76.312
760.603
66.966
11':17.253
67.514
67.168
68.017
26.047
27~ 045
28.045
29.047
30.0SL
0.000
0.000
0.000
0.000
0.000
3600
3700
3800
3900
4000
10,,069
10.089
lO.ltO
10. ill
10 .. 153
700886
77.162
11.431.
77 .694
77.95l
68.259
68.496
6S~ 721
66.954
6q.l76
31.~057
4100
4200
4300
4"'00
4500
100176
10.199
10.224
10.250
10.277
1L'i.202
18.448
18.b8&
78.923
79.154
69.393
70.(.'118
70 .. Z19
36.118
37 .. l36
38 .. 158
39.181
ItO.208
4600
4700
4900
5000
10.305
10.334
10.363
10.394
10.425
79,,380
79.602
19.820
80.034
80~ 2~4
70 .. 4tU:'
70.6109
10.798
10 .. 98S
71.168
41.237
42 .. 2:69
43 .. 303
44 .. 341>1
45.382
5100
5200
5300
5400
5500
10.456
10 .. 492
10.525
10.559
10e594
80.451
80.654
8ol.854
81.052
81.2461
71..-348
11.525
71.699
71 .. 870
72 .. 039
46.426
41.474
48 .. 525
49 .. 579
50 .. 6)1
5600
5100
5600
'59006000
10 .. 629
10.10.64
10.1,)0
10.131
10.113
8L.'o37
81.62:5
81.811
81.991082.175
12 .. 205
72.369
12 .530
72 .. 6089
12 .. 845
51 .. 696
52.162
53 .. 831
54.. 903
5'5.'97&
3100
3200
3300
31000
"""
4BOO
9.'JZ4
4700
702.3S
3.09
8500
700.87
3.47
I.iSB.6
2.63
HaS!:>
He.at of r~!,~~_!~~~_
The adopted heat
0:
~.
0.0017
[0.0016]
[0.29J
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
-1
!:c~
1.8S9
2.131. x 10
2.040 x 10-
OmODO
0 .. 000
0.000
0.000
0.000
0.000
0.000
S2
0,07 kcal/mol
1. SSS
(2.0 x 10- )
;Ii.
10-
2.148
The value was calculated from measurements of the equili-
brium H S(g) :: H (g) + o.~ S2(g} reported by Randall .!lind Bichows}(y (~). Preuner (~). and Preuner and Schupp ,~), and from
2
2
measurements of the partial pressure of S2(g) over sulfur reported by Dr-owar-t. Goldfinger, Detry, Ric:':crt, and Keller (~).
The dissociation energy,
DO ::
35210.41.2.5 C1I'l-l {100.6891.0.D21 ](cal/mol) is from 'the spectroscopic study by Ricks and
(~1).
The contribution of
vibrational anharmonici ty, rot:ation-vibration interaction, lind centrifugal stretChing are calculated via the proc~dures given
by Pennington and Kobe (7). The electronic and molecular constant data in the above table aN! thclt stllnmarized by Rosen (E_)
l
and Suchard (~.> with the -exception that the position of the a 1 1'1g state at 4700:!:BOO crn- is from the more recent absorption
study by Car leer .!!.nd Colin (!'Q).
The thermal func'tions below SOO 1\ are calcull:lted by direct summation over vibra'tional-rO'tational energy levels of 'the
l
(l :: -0.0066
Cl:l~l and ,l. :: 11.84 em- ) and
ground state (including the proper treatment of 'the splitting of this level, i.e.
three excited states.
We performed the diI"ect summation with
I'll
program written by W. H. EVdns of the U.S. Bureau of Standards.
The direct sWll.l'D.ai:ion results are not extended to tcmper4'tures above 600 K since 'the energy levels derived fr-om the reported
.."ibra:tional-rotl'll'tional constants do not converge to the dis50cia.t:ion energy.
KcBride and Gordon is used, as in the case of gaseous 02
0 .. 000
o~ooo
-!?e~
1.996
0.0014
D.228l.f
formation is that selected by CODATA (~).
cm-
0.00157
Heat Capad ty Mid Entropy

The ther'lllal functions above 600 K are calculated using the program of McBride and Gordon (.).
0.000
H~260
2600
2900
3000
0.2923
A l:.
0 .. 000
O~OOO
9.715
;noo
crn 1
0.2946
o~ooo
9.812
2600
2.836
Barrow
63.941
64.2:02
64.551
M.869
65.,216
9.734
!'..e'
12~.67
0.000
0.000
11.563
12.013
72.1045
72 .. 860
'iI.691
blt
!e~~~-~
_1
~~
i' em-
&i
o~ooo
0 .. 000
0 .. 000
0 .. 000
ll .. 464
lZ.403
1 g
..... Kp
30 .. 636
31 ~O41
3Ch965
30 .. 110
800
900
1,,)00
6.90Q
."
kcal/...
0.07 kcal/mol
" 30.71
Electronic and Molecular Cons'tants
<
Grw ::; 64.12
(IDEAL GAS)
SULFUR. DIATOMIC (52)
:::r
for these higher tempera.tur-es, the program of
(!1).
The value of S298 agt''!.es exactly with the CODATA recoI!lJtl.ended value (.!.).
The IJ.ncrtainty in 5'298 is due to uncertainties
in fundamental constants. the atomic weig.."Jt, and the ground s'tate molecular const:ants.
The contributions of the excited states
"bove 22000 cm- 1 do not affect 'the thermal functions below 2000 K but do become significant
'these states are not included fat' two reasons.
Second, many of 'these levels have
<:1"1:
higher temperatures.
However,
first, the electronic and moiecular constants are not all well-defined.
sufficiently sha.llow potential energy well, w-hich would lead to unZ"'easonably large heat
11
capacity values at high temperatu!'es.
a~ooo
Q .. OQQ
0.000
0.000
0.000
O.. DOO
0.000
1,
0 .. 000
05000
0 .. 000
0 .. 000
0.000
0 .. 000
OeOOO
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0.000
OeOOO
0.000
0 .. 000
0 .. 000
OsOOO
0.000
0.000
0.000
0.000
0 .. 000
0 .. 00,0
0 .. 000
References
b9 .. &06
b9.1.H4
Dec. 31, 1960;
32~
065
33 .. 015
1-4 .. 087
35 .. 101
Dec. 31, 1965;
0 .. 000
OsOOO
OsOOO
0 .. 000
05000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
OeOOO
0.000
0 .. 000
0.,000
0 .. 000
0.,000
0 .. 000
0 .. 000
0.000
0.000
0.000
0 .. 000
0.000
O~OOO
0 .. 000
0.,000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000D.. DOO
0 .. 000
ICSU-CODATA Task Group. J. Chem. Thermodynamics ,::. 331 (1972).
2.
H. Randall .!ond F. R. Bichowsky, J. Am. Chern. Soc. ~. 368 (ISH).
3.
G. Preuner. Z. Anorg. Chern.
It.
G. Pretmer and \Ii. Schupp. Z. Physik Chern . .!. 157 (19l0).
5.
J. Drowa.rt:, P. Goldfinger. D. Detry, H. RickeFt, H. Keller, Aclyan. Mass Spectroscopy::. 499 <1968>-
6.
B. J. McBride and A. Gordon, NASA TN D-4t:l97, 1967.
~,
279 (}907).
Q, 1 1,42
7.
R. E. Pennington and K. A, Kobe, J. Cham. Phys.
8.
T, B. Rosen, Ed., "Spectroscopic Data. Relative to Diatomic Molecules," Pergamon Press, New York, 1970.
9.
10.
(1954).
S. N. SuchaN and J. E. Helzer, "Spectroscopic Data," Vel. 2 (Homonuclear Diatomic Molecules). If I Plenum, New York, 1976.
H. Carleer ilnd R. Colin, J. ?hys. B 1..1715 (1970).
11.
JANAF Thermoche;:nicd 'fables:
12.
J. M. RiCKS and R.
r.
5aI'Y'0\0I)
02(g),3-31-77.
Can. J. Phys.
~~
2423 (1969 L
0 .. 000
0 .. 000
0 .. 000
0 .. 000
o~aoo
0 .. 000
13 .. 000
0 .. 000
0 .. 000
0 .. 000
Sept. 30, 1971
$2
:J:
~
m
m
-I
~
XENON i HONATOMIC CXe)

~ONATOMIC
XENON;
(REFERENCE
STATE
(XEl
GAS l
..
0
'00
ZOO
300
40.
500
beo
leo
J
'<
!I
0
::T
CD
iii
::u
CD
:""
i
i
~...
;-A
CpO
S!'
o~ooo
0.000
350102
INfiNITE
ltit.9lt6
38 .. 546
40 .. 5030
.. CoShO
41098'9
43.098
41.;04
42.316
42 .. 69b
43.055
1 .. 500
1 .. 996
2 .. 493
2 .. 990
3 .. teEl1
Itl~39""
.3 .. 964
4.968
4.968
4~'96d
40'968
4.9b8
4~9b8
-(CO-W. .){f
GFW-131.30
Jr'-ir...
-1 .. 481
4Hf'
0 .. 000
ItO.9S..
-0 .. 980\
-0 .. 4811
0 .. 000
0 .. 000
40.529
0.000
4Q0530
O~OO,
40.12.
41.092
O~506
1 .. 003
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
'00
900
1000
<;68
1100
1200
1300
14(;0
1500
4.968
4.'i68
4.968
4.960
4.>:;68
.1.0!S
... 14 .... 1
41.tl45
-484213
48.556
.u571~
1t~~8D
.. 4.016
44.303
44.575
it .. en1
16(;0
1100
.l800
l'NO
4.Q6S
4.>:;08
4.968
".968
4.96.f1
44 .. 834
45 .. 081
-45.317
45.542
1t5.756
&.. 468
6 .. 964
7.461
7.. 958
S.lt5S
O~\)QO
ZrJOO
48.871
49.118
-49.462
49.130
49.985
lIDO
2200
2300
2.400
2500
4.1066
4.968
4.968
.r".968
50.227
50 .. 459
50.679
50.891
51.Q'94
45 .. 94)5
46.164
46.155
46 .. 54-0
46.718
8 .. 952
9 .... 48
9 .. 945
10 .. lt42
0.000
0 .. 000
0 .. 000
10~939
0.000
2600
2100
23CO
2900
3000
4.968
".968
4 .. 1'.}68
4.968
4.968
51.e289
51 .. 41-76
51.657
5L.831
46.8'90
47.0;7
11 .. 416
0."000
0 .. 000
0 .. 000
51~999
H.2lS
.7.371t
41.525
11 .. 932
12 .. "'29
12 .. 926
D e 4Z3
3100
3200
.3300
3400
3500
4.968
4.968
4.968
"" .. ',l6a
4.968
52.162
52.320
52:.4-73
52 .. 621
')2:.16;
""1.815
41.954
4-S.089
4B0220
13 .. 920
1" .. "16
14 .. '913
15.410
15 0 907
1000
HOO
3800
1900
4000
4.961:1
51.905
'; .. ~6e
5l~OItI
.;.-968
4.968
4.9&8
53.114
53~
4ij .. 3"9
.8 74
"'8 .. 596
tt8~ 715>
48 ~8Jl
16 .. 404
1b .. 900
17 .. 391
HeM"
18e391
!tiOO
!t200
lt300
HOG
.r,,500
'; .. "tld
5l~
48.9.5
.9.05&
lt90164
ltI~888
49~2H
20~318
4600
4700
40900
1t900
soda
SlOO
5200
5300
5400
55000
5000
'50100
51i00
5900
MOO
4.~b8
4-.968
4.968
4.968
4.9&8
53~.l03
429
551
53.bll
S3~ 188
53.902
~1.6l.(
5 .... 14
5 .. 0,)71
1ge384
1ge881
SItl~014
49.37'5
20calS
4.'1;68
4.966
4.968
4.968
4.968
54.123
54.2:30
5';;'.334
SIt .. 437
",9 .. 417
2:1 ~ 312
"'<J~sn
21 .. 868
22c16S
22.862
23c359
4~
H.636
..... 966
54 .. 73Z
!!4.927
51t .. 920
968
..... 96ci
4~961l
54.537
.. 9.615
49 .. 111
'&'9 .. 86549 .. 958
50cOlt9
500138
5Qc226
SOc312
Zl"IlI3iS
24 .. 352
24 .. 8.9
ZS5H6
26 .. 339
lb .. 8)6
21 .. 3)3
27 .. 8)0
2e.. 321
4~96e
S5~oU
4.968
55 .. 100
55$188
'50c)91
4~968
4 .. 9&8
S5.215
500562
4~968
5;.359
50~643
4 .. '169
55~H3
SOc 122
50~480
25~
84)
0 .. 01l0
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0.000
0 .. 000
0 .. 000
O.. QOO
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
OcOOO
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O~~OO
0.000
0 .. 000
0.01l0
0.000
0.000
0.000
OcOOO
0.000
0.000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
D.. OOO
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
O~OQO
0 .. 000
0 .. 000
0 .. 000
o~ooo
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
Q~OOO
0.000
0.0'"'0
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0 .. 000
0.000
0 .. 000
0 .. 000
0.000
0 .. 000
0.000
0.000
0.000
0.000
0 .. 000
0.0\)0
0 .. 000
0 .. 000
0.0010
0 .. 000
0 .. 000
MilO
5298.15 ::: 100.530 t 0.005 gibbs/mol
.aRfha .15 ::; 0 kca.l/aol
k.eal/mol
XE
0.000
0 .. 000
0 .. 000
o~ooo
0.000
0.000
!.j,. c=-l
state
-rs;;-
&i
c:..
J:Io
J:Io
Hee."t of Form..ation
Zero by definition.
HeAt Capacity and EntroPY
Information on the electronic energy levels and Quantum weights is 'taken from M:oore
q).
"".....::E:
Many of the. 'theoretiC411y
Our calculations indicate that a.ny reasona..ble method of filling in these miesing
levels and cutting off the 5\.!m111ation in the- partition function (2) has no effect on the thermodynamic properties to 6000 1<.
This is undOubtedly a result of the high energy of these levels.-the. first excited level is over 67,000 cm- l above the ground
state. Therefore~ we list the groWld state only. Extension to higher temperatures may require consideration of excited states
and utiliza.tion of proper fill and cutoff procedures (1).
The thermodynamic functions at 298.15 K are in agreement with recent CODATA recommendations (1). The ta.ble agrees within
the estima:ted uncertainty with those by Hultgren et 41. (~) and Hilsenrath et a1. (.).
(Hultgren' 5 table contains several
typesetting errors; for c~ And So At 200 K and 298.15 j( and for the free energy function at 100 K.
We are i.n agreement
with these exceptions.) The estimated uncer'tain"ty is due to uncertainties in the gram formula weight and fundamental constants
which are NE.ed on the 1971 scale (~.> and the 1973 values <:U, respectively
rn
::u
i:
o(')
::E:
rn
i:
n
J:Io
U-
Phase Data
The triple point (T tr ) a.rid boiling point (T ) are taken from Hultgren et a1. (~). These values should prove reasonably
b
accurate, although they have not been evaluated by the present authors, and are furnished for- the convenience of the reader.
;;!
As
a result of the low values of Ttl' and Tb the reference state for xenon is chosen to be the ideal gaB at all temperat:ures down to
o K. This may differ from the choice of othEl%' authors. The tables of Hultgren et al. (~) J among others, USe a.ppropriate
condensed states of xenon as reference states And will differ- froIl'! the present work 4't low t~Dlpet"atures.
all
U-
rn
.sn....
I'D
References
1.
C. E. Hoore, U. S. Hat!. Bur. Std Cire. 1067, Vol. III, 1956.
CD
2.
3.
J. R. Downey. Jr., Dow Chemical Co Thermal Research. to be published, 1977 .
4.
en
c::
6.
R. Hultgren. P. D. Desai, D. T. Hawkins, H. Gleiser. 1<. K. Kelley. and D. D. Wa.gman, "S~lect:ed Values of the ThermodynoUric
FToperties of t:he Elements", American Society for Metals, Hetals Pa.rk. Ohio. 1913.
J. Hilsenrath. C.G. Messina, and W. H. tvans, AFWL-TDR-1l4_4Q (AD606163), 19610.
IUPAC. Pure Appl. Chem. 12. 539 (1972).
7.
E. R. Cohen and B. N. Taylor, J. Phys. Chem. Ref. Data
0 .. 000
0 .. 000
5.
ICSU~CODATA
Task Group. J. Chem. ThermOdynamics,
~,
II.)
331 (1912).
~.
663 (1973).
"U
"U
U-
rn
rn
i:
0 .. 000
0 .. 000
0.000
.....
0.000
0 .. 000
0 .. 000
00000
10.,000
0 .. 000
0 .. 000
0 .. 000
GeODO
0 .. 0100
0.000
0.000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0 .. 000
0..,000
0 .. 000
0 .. 000
Electronic Levels and Qu.s.ntum Weights
0 .. 000
O~ODO
0.000
0 .. 000
0.000
0.000
=a
Ground Sta.te Configuration ISO
LotK.
0",000
0",000
0 .. 000
0 .. 000
4"0004
4,..170
45c433
46.u18
.6.542:
1,1 .. 916
AGI'
0.000
CeOOO
0 .. 000
0 .. 000
4 c 968
4 .. 968
4.9f;d
" .. 968
Ideal Ga.
6000 K
Ttl' = 161.36 X
Tb :: 165.03 K
kcaII....
~-----~~------~
T. "K
o to
Xe
1D E A L
GFW :s 131.30
(REn':RENCE STATE - IDEAL \lAS)
Karch 31. 1971
53
XE
...
E
I'D
~
"U
CD
"i
(')
;:B
J
~
XENON UNIPOSITlVE ION (Xe +)
XENON
(XE+)
ION
XE+
GFW-131.29945
GF"W "" 131. 2991.15
Ground State Configuration 2P312
AHfO ;: 279.722 .t 0.006 kcal/mol
S~ge.15
dHfis8.15 :: 281.203
;: Jt3.2811
1:
0.005 gibbs/mol
:t
0.005
kcal~m~l
Electronic Levels and QU41ltWD Weights
T,OK
Cpo
...I - - - _
s"
-(C-.....l!T
...
~------~~-------H"-w..
dCI"
"HI"
-l.+Sl
279.722
State
100
400
SOD
jiJ
....
PII2
0113.284
lt3.284f
0.000
281..203
278 .. 894
-204 .. 412
4 e 960
"'3e315
1t4~ 144
1t5 .. 853
1t3~284
0.009
0.506
1 .. 003
281.212
281 .. 709
282 .. 205
218 .. 880
218 .. 021
271 .. 050
-203 .. 1.1
-151 .. 905
215.'97.2
214 .. 811
lH .. S18
212.Z84
270.934
-100 .. 521
-85 .. 199
4~968
4l .. H9
4:h847
400
100
4~96S
I .. 500
1 .. 99b
"e'968
48~
45~01l
'00
lOCO
4.968
4.96t1
46.159
H .. 5l4
188
48.713
44 .. 25'9
44e612
SOD
49.296
45.810
2.493
2.990
3 .. 41:11
282.702
283 .. 199
2U.6't.
l84.1'ill
284.689
1100
4~
4.'969
1500
4 c 972
49 .. 770
50 .. 202
50 .. 600
50 .. 968
51 .. )11
46 .. 148
l2:00
1300
1400
3.984
".1,80
4.911
5.474
'5 .. 911
265.186285 .. 683
286.180
286 .. 617
28J'.1H
6.469
6 .. 966
7 .. 461t
7 .. 903
6 .. 462
287.610
288.169
2d8.667
289.166
289.665
CD
lbOO
1100
~
0$00
l~oa
20CO
2100
2200
2300
2.400
2500
2600
HOD
zeoo
2900
3000
.Hoo
3200
4~
4~
968
968
968
4~970
4c915
4c919
4.9t13
4 c 990
4.997
'5.00b
5.016
5~0Z1
<ftS.451
46 .. 468
46.111
47.058
47.330
'jl~632
47~589
51.934
52.219
47.83(0
48 .. 012
4d.Zen
52 .. 488
52.744
52.'il88
53.221
53.445
48~S13
ItS.120
48e920
8.963
~q.112
9.~64
29D.16lt
ZiD_b6b
4gelt75
10 .. 974
54 .. 063
54 .. 255
54.4.0
54.619
54 .. 193
49 .. 648
292 .. 681
293_190
293 .. 699
50.286
1l.480
11.981
12: .. 496
13.001
13 .. 519
294 .. 121
244 .. 524
21tl .. 663
2't0 .. 182
238 .. 883
236 .. 967
S.l45
5.162
54.961
55.1.25
50.434
50.51a
50 .. 719
50 .. 85;
50 .. 0;89
14.032
1"' .. 5lt8
15.065
583
16.103
295.234
295 .. 150
296 .. 261
29/:; .. 186
297.306
235 .. 032
233 .. 083
2l1.H 1
229 .. 135
2Z7 .. 131
16. &2'5
11.llt9
11 .. 673
18.200
HI. 721
2"H .. d.H
298.151
298_876
19.256
19.181
20 .. 318
20.851
55.284
55 .. 439
55.589
5.225
5.241
5.255
~5 .. 736
55.SS0
56.0.20
5.270
Sb~
4JOO
5.l83
,)6.Z90
51 .. 11a
51.245
51&369
51 .. 49'0
515608
4100
4200
4300
"'400
5.2.9&
5.309
5.321
5.H2
5.343
56~"21
51.124
56.S48
56 ~6 73
S6 ~ 196
56 .. 91&
Sl~8H
51.9,*8
52.051
52.164
H.nl,
302.586
51~OJ3
5l.268
21 .. 919
51.l49
57 .. 262
51. HZ
51.481
52371.
52 ~-If T,z
52.,70
52 .. M8
2:2 .. 99.2
23.S29
24.068
301 .. 121
303.658
304.195
l04~ 132
305.210
5 r~5aa
24.b07
25.1-41
25 .. 687
26 .. 228
26.170
306.)50
306 .. 890
301 ~431
307e972
21.855
30&00
31GO
3.;00
HOD
t,.500
4600
4
roo
4800
49(,0
5000
'.iloa
5.353
5.J63
5.372
5. JSJ
5.388
5500
5.418
51~996
5EtOO
5 .. 423
5100
5800
5900
5.,,21
5.431
5.434
5.'tH
58.09 ..
58.190
58 .. 284
53.211
53 .. 30)
53.388
~400
60ao
5.395
5.402.
5.4013
156
~2~ 163
525851
52.949
53.040
53 .. 129
'.ilOO
50300
.2'53.525
251.76'9
21,9.990
2ItB .. 189
21t6 .. 167
53.865
s.ns
5~H3
51.693
,'.19&
51.897
1, .
lZ~"'S5
Z1.3lZ
5a~377
!n~47.2
28.391
28.'illti
513.4609
53.555
29.4~
Marl!h
:n,
-35 .. 771
-33 ... 6'"
-:H .. 404
-29 .. 551
-27 .. 893
5.0b7
5.082
5.097
5.113
5olZ9
5.194
5.210
33CO
HOD
3;00
-53 .. SS1
2&1.925
9 .. 966
10.1t6'9
294 .. 209
(!).
-14 .. 39'"
260.)01
258 .. 648
256 .. 966
25'5.258
The ionization limit of neutral xenon (97834.0 cm- l ) reported by Hoare (!) is adopted as AMfD fot" Xe"'(g). The ionization
1
to kc",l/mol using the f.actor. 1 em-I = 2.859144 x 10- 3 kCdl/mo1, which is derived fr'ol1:l the latest"
CODATA fundamental constan'ts (~).
The uncer''tain1:y in the ioni~ation limit is estimat:ed to be .12 cm- 1 which corresponds to an
uncertainty of .to.006 keal/mol in the heat of formation.
-41 .. 180
-2& .. 38"
-H .. OH
-2l~
154
-22~600
-21 .. 531
-20 .. 5S4
-19 .. 642
10531.01
limit is converted from cm-
-H .. 7.:n
263.S1'9
49.291
so.nlt
&i
Heat of Formation
-66 .. 119
-59 .. 212
-48 .. 825
-44 .. 819
53 .. 659
49.81.S
1t9.977
-121 .. 091
269.534
ZbB.090
266 .. 6(13
265.019
5.039
').053
291 .. )69
291 .. 612
292 .. 1.16
:P312
4 .. 968
4~968
f.i.l cm-
LotoKp
100
200
GAS)
~---cl_
9
CD
UNIPOSITIVE
( IDE A L
(IDEAL GAS)
The v-I!lue of dHf~9B is derived from AHfa using auxiliary JANAf data
The information on electronic energy levels and quantum weights by Hoore (~) is incomplete because lDany theor"!!tically
OUY'
calculations indicate that ",ny reasonable method of filling in these aissing
levels and cutting off the 6umrnlltlon in the partition function {51 h4s no effect On the theI"lllOdYfl4JDic functions to 5000 X.
This is a t'esult of the high energy of all levels other than the-ground state and 'the 2Pl/2 level; the next lowest level is
over 90,000 em-I above the ground state.
Since inclusion of these upper levels has flO effec't on 'the theI'lllodynamic functions
(to 6000 10 we list only the ground stat:e And the 2Pl/2 state, with the energy of the latter state taj(en fron a lJIore recent
study by Hoare (J). The reported uncertaint.y in 5 29B is due to uncertainties in the gr4.lll formula weight and fundaIllental
cOnstants. Extension of these calcula.tions above 6000 K may r-equire consideration of the higher excited states and utilization
of proper fill and cut off procedures (5).
The thermodynamic functions reported here .agr'2:c with those by Green et a1.
limits of the uncertAin'ty.
References
1.
C. E. Moot'C:. NSRDS-NBS-J4. 1970.
2.
-16 .. 570
J.
E. R. Cohen and 5. N. Taylor, J. Phys. Chem. Ref. Data 2., 663 OS73).
JANAF Thennochemic",l Tables:
Xe(r), 3-31-77; e-(r), 3-31-77.
r.
-15 .. 306
~.
C.
-14 .. 1Z8
-1"' .. 183
5.
6.
J. R. Downey, Jr., Dow ChCJllic",l Co., Thermal Research, to be. published, 1917.
J. W. Green, D. E. Poland, and J. L. Hargrave, ARL-191, 1961.
12S .. l.Z"t
-13 .. 667
-13 .. 178
-12 .. 11"
7.
J. H11senrath, C. G. MessiM., and W. H. Evans, AFWL TDR-64-44 (AD606163). 1964.
299 .. 929
223.098
221 .. 058
219 .. 003
216.933
3QO~~58
Z14~
lOQ~989
299~402
852
-u .. on
210~b52:
20S.533
206 .... 00
-10 .. 706
-1.0 .. 358
-10 .. 024
308.515
309 .. 051
309~600
310.l43
310.666
Hoore, U. S. Natl. Bur. Std. eire. 461, Vol. III, 1958.
-U~453
2J.2~759
30~.SlO
J>
-U~8S3
302 .. D53
ZOZ~
199~936
un
-9 .. 704
-9.398
-9 .. 103
191 ~ 75'9
195.569
-8.820
-8 .. 5+8
193.370
19L160
188.940
ISob.HO
184 .. 46'9
-8.286
-8 .. 031t
-7 .. 791
-7.556
-7 .. 330
182.21.9
119 .. 958
171 .. 60089
115 .. HO
173 .. 121
-751U
-6.900
-6569S
-651t'8
-65306
~
m
-12~212
301 .. 5l1
204~2,6
and Hilsenrath et al. (Z) within the
:J:
-18 .. 794
-L8 .. 002
-.1.1 .. 263
-IS~919
(~)
(')
1977
XE +

Janaf Table

Hochgeladen von

Dokumentinformationen

Originalbeschreibung:

Copyright

Verfügbare Formate

Dieses Dokument teilen

Dokument teilen oder einbetten

Freigabeoptionen

Stufen Sie dieses Dokument als nützlich ein?

Sind diese Inhalte unangemessen?

Copyright:

Verfügbare Formate

Janaf Table

Hochgeladen von

Copyright:

Verfügbare Formate

JANAf Thermochemical Tables, 1982 Supplement

M. W. Chase, Jr., J. L. Curnutt, J. R. Downey, Jr., R. A. McDonald, A. N. Syverud, and E. A. Valenzuela

The thermodynamic tabulations previously published in four collections are extended

I, Xe, Cs, Ba, Ta, W, Hg, and Pb.

Figures in brackets indicate literature references.

@ 1982 by the U.S. Secretary of Commerce on behalf of the United States.

5. Complete List ofJANAF Thermochemical Tables

eu (entropy units) or gibbs/mol) for the "drift." (The gibbs is

J. Phys. Chem. Ref. Data, Vol. 11, No.3, 1982

Two indices are provided in this article. The index in

cal Company, Daniel R. Stull was the project director frorr.

4. List of Tables in 1982 Supplement

Amidogen (NH 2 ,g) .................................................. ..

Carbon Disulfide (CS 2 ,g) .......................................... .

J. Phys. Chem. Ref. Data, Vol. 11, No.3, 1982

JANAF rHERMOCHEMICAL TABLES, 1982 SUPPLEMENT

Copper Fluoride (CuF 2 ,c) ......................................... .

Hydrogen Fluoride, Cyclic Trimer (H3F3,g) ........... ..

J. Phys. Chern. Ref. Data, Vol. 11, No.3, 1982

Nickel (Ni,g) ............................................................ ..

Pyrrhotite (FeO. 877 S,c) ............................................. ..

J. Phys. Chem. Ref. Data, Vol. 11, No.3, 1982

JANAF THERMOCHEMICAL TABLES, 1982 SUPPLEMENT

Strontium Sulfide (SrS,c) .......................................... .

Sulfuric Acid (Hz,S04,1) .......................................... ..

J. Phys. Chern. Ref. Data, Vol. 11, No. 3,1982

5. Complete list of JANAF Thermochemical Tables

Aluminum (ref Bt)

Aluminum, monatomic (g)

Aluminum, unipositive ion (g)

Aluminum boron dioxide (g)

Aluminum triiodide (1)

Aluminum monoxide, unipos ion (g)

Aluminum monoxide, unineg ion (g)

Aluminum monochloride, unipos ion (g)

Aluminum chloride fluoride (g)

Aluminum dioxide, unineg ion

Aluminum chloride fluoride, pas (g)

Aluminum chloride difluoride (gl

Aluminum tribromide, dimeric (g)

Aluminum trichloride, dimeric

AlUminum dicbloride (g)

Potassium nonacbloroaluminate (c)

Aluminum dichloride, unipos ion (g)

Aluminum dichloride, unineg ion (g)

AlUminum dichloride fluoride (g)

Aluminum trifluoride, dimeric (g)

Beryllium aluminate (c)

Aluminum trichloride (c)

Magnesium aluminate (1)

Aluminum triehlorid~ (I)

Aluminum suboxide (g)

Aluminum suboxide, unipos ion (g)

Potassium tetrachloroaluminate (c)

Aluminum monoxide, dimerie (g)

Sodium tetrachloroaluminate (c)

Dialuminum dioxIde, unipos ion (g)

Tripotassium hexachloroaluminate (c)

Aluminum oxide, alpha (e)

Aluminum oxide, delta (c)

Aluminum oxide, kappa (el

AlUminum monofluoride (g)

Aluminum monofluoride. unipos ion (g)