kartesische Koordinaten nach Strukturoptimierung Cycle 5

x y z
1C 0.054052 -0.000001 0.000000
2O 1.263186 0.000000 0.000000
3C -0.742299 -0.099123 1.284324
4C -0.742299 0.099123 -1.284324
5H -1.393277 0.772155 1.394546
6H -1.391700 -0.978194 1.260166
7H -0.068532 -0.163934 2.135581
8H -1.393277 -0.772155 -1.394547
9H -1.391700 0.978194 -1.260165
10 H -0.068532 0.163935 -2.135581

Verbindungsvektor
Bindungslänge x y z Bindungslänge (a)
C1O 1.209134 0.000001 0.000000 1.21
C3C1 -0.796351 -0.099122 1.284324 1.51
C4C1 -0.796351 0.099124 -1.284324 1.51
C3H5 0.650978 -0.871278 -0.110222 1.09
C3H6 0.649401 0.879071 0.024158 1.09
C3H7 -0.673767 0.064811 -0.851257 1.09
C4H8 0.650978 0.871278 0.110223 1.09
C4H9 0.649401 -0.879071 -0.024159 1.09
C4H10 -0.673767 -0.064812 0.851257 1.09

Winkel cos(phi) rad grad

C3 C1 C4 -0.4470 2.03 117
H5 C3 C1 -0.3465 1.92 110
H6 C3 C1 -0.3463 1.92 110
H7 C3 C1 -0.3419 1.92 110
H5 C3 H6 -0.2894 1.86 107
H5 C3 H7 -0.3375 1.92 110
H6 C3 H7 -0.3374 1.91 110
H8 C1 C4 -0.3465 1.92 110
H9 C1 C4 -0.3463 1.92 110
H10 C1 C4 -0.3419 1.92 110
H8 C4 H9 -0.2894 1.86 107
H8 C4 H10 -0.2894 1.86 107
H9 C4 C10 -0.3374 1.91 110

C3H5 C1O 0.5955 0.93 53.45 126.55

0.5940 0.93 53.56 126.44
-0.6195 2.24 128.28 51.72
 O

C1
H5 H8
C3 Aceton C4
H6 H7 H10 H9
kartesische Koordinaten nach Strukturoptimierung
x y z
1O 0.006074 0.000000 0.008384
2C 1.430966 0.000000 -0.044865
3C -0.484863 0.000000 1.347071
4C 0.720062 0.000000 2.305123
5C 1.969825 0.000000 1.397157
6H 1.758827 -0.884093 -0.600169
7H 1.758827 0.884093 -0.600170
8H -1.114324 0.884079 1.487289
9H -1.114324 -0.884079 1.487289
10 H 0.703942 0.876791 2.952401
11 H 0.703942 -0.876791 2.952401
12 H 2.590413 -0.876778 1.581853
13 H 2.590413 0.876778 1.581853

Verbindungsvektor
x y z Bindunslänge (a)
C2O 1.424892 0.000000 -0.053249 1.43
C3O -0.490937 0.000000 1.338687 1.43
C3C4 -1.204925 0.000000 -0.958052 1.54
C4C5 1.249763 0.000000 -0.907966 1.54
C2C5 0.538859 0.000000 1.442022 1.54
C2H6 -0.327861 0.884093 0.555304 1.09
C2H7 -0.327861 -0.884093 0.555305 1.09
C3H8 0.629461 -0.884079 -0.140218 1.09
C3H9 0.629461 0.884079 -0.140218 1.09
C4H10 0.016120 -0.876791 -0.647278 1.09
C4H11 0.016120 0.876791 -0.647278 1.09
C5H12 -0.620588 0.876778 -0.184696 1.09
C5H13 -0.620588 -0.876778 -0.184696 1.09

Winkel cos(phi) rad grad

C2 O1 C3 -0.3791 1.96 112
O1 C2 C5 0.3148 1.25 72 108.35
O1 C3 C4 -0.3148 1.89 108
C2 C5 C4 -0.2674 1.84 106
C3 C4 C5 -0.2674 1.84 106
H6 C2 H7 -0.3054 1.88 108
H6/7 C2 O1 -0.3184 1.89 109
H6/7 C2 C5 0.3705 1.19 68 111.74
H8 C3 H9 -0.3054 1.88 108 H-C-H
H8/9 C3 O1 -0.3184 1.89 109
H8/9 C3 C4 -0.3705 1.95 112
H10 C4 H11 -0.2942 1.87 107
H10/11 C4 C3 0.3580 1.20 69 110.98
H10/11 C4 C5 0.3610 1.20 69 111.16
H12 C5 C13 -0.2942 1.87 107
H12/13 C5 C2 -0.3580 1.94 111
H12/13 C5 C4 -0.3610 1.94 111
 http://www.chemgapedia.de/vsengine/vlu/vsc/
Bindungslänge Ether
zum Abschätzen

O1
H6 H8
H7 C2 THF C3 H9

H12 C5 C4 H10
H13 H11

Koordinaten THF
0.1 O
0.2 C
1.4 C
1.5 C
1.6 C
2.3 H
2.7 H
2.8 H
3.9 H
3.1 H
3.4 H
4.11 H
4.12 H
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