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2,4'-Dichloroacetophenone |
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ID: API-42927 CAS:937-20-2 Supplier:APIchem SMILES:Clc1ccc(cc1)C(=O)CCl ChemMol.com FORMULA: C8H6Cl2O
MASS: 189.0386
EXACT MASS: 187.9795702
INTERATOMIC DISTANCES
Cl 1 Cl 2 O 3 C 4 C 5 C 6
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Cl 1 0.0000
Cl 2 5.5678 0.0000
O 3 4.5826 2.0000 0.0000
C 4 3.0000 2.6457 1.7320 0.0000
C 5 2.6457 3.4641 2.0000 1.0000 0.0000
C 6 2.6457 3.0000 2.6457 1.0000 1.7320 0.0000
C 7 4.0000 1.7320 1.0000 1.0000 1.7320 1.7320
C 8 1.7320 4.3589 3.0000 1.7320 1.0000 2.0000
C 9 1.7320 4.0000 3.4641 1.7320 2.0000 1.0000
C 10 1.0000 4.5826 3.6055 2.0000 1.7320 1.7320
C 11 4.5826 1.0000 1.7320 1.7320 2.6457 2.0000
H 12 3.1407 3.5191 1.7732 1.4157 0.6200 2.2900
H 13 3.1408 2.7431 2.8292 1.4158 2.2901 0.6201
H 14 1.8396 4.8707 3.3533 2.2900 1.4158 2.6199
H 15 1.8397 4.3433 4.0130 2.2901 2.6200 1.4158
H 16 4.0630 1.5967 2.0295 1.4156 2.4059 1.4332
H 17 4.8385 1.0812 2.3451 2.1829 3.1512 2.1944
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.6457 0.0000
C 9 2.6457 1.7320 0.0000
C 10 3.0000 1.0000 1.0000 0.0000
C 11 1.0000 3.4641 3.0000 3.6055 0.0000
H 12 1.8396 1.4158 2.6199 2.2900 2.8291 0.0000
H 13 1.8397 2.6200 1.4158 2.2901 1.7733 2.8059
H 14 3.1407 0.6200 2.2900 1.4157 4.0130 1.6200
H 15 3.1408 2.2901 0.6201 1.4158 3.3533 3.2400
H 16 1.0813 3.1022 2.4267 3.1102 0.6200 2.7169
H 17 1.5968 3.8917 3.1671 3.8982 0.6200 3.3946
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 3.2400 0.0000
H 15 1.6200 2.8059 0.0000
H 16 1.1541 3.6870 2.7467 0.0000
H 17 1.7992 4.4690 3.4185 0.7971 0.0000
ATOMIC CHARGES
Cl 1 -0.0835410198
Cl 2 -0.1169905642
O 3 -0.2907976410
C 4 0.0186794077
C 5 -0.0498496965
C 6 -0.0498496965
C 7 0.1776167463
C 8 -0.0427262508
C 9 -0.0427262508
C 10 0.0410142179
C 11 0.0854732821
H 12 0.0624935130
H 13 0.0624935130
H 14 0.0632257469
H 15 0.0632257469
H 16 0.0511294730
H 17 0.0511294730
BOND ANGLES
6 4 5 Car Car Car 119.999
4 5 8 Car Car Car 120.001
4 5 12 Car Car HC 119.998
7 4 5 C2 Car Car 120.001
4 5 8 Car Car Car 120.001
4 5 12 Car Car HC 119.998
5 4 6 Car Car Car 119.999
4 6 9 Car Car Car 120.001
4 6 13 Car Car HC 120.002
7 4 6 C2 Car Car 120.001
4 6 9 Car Car Car 120.001
4 6 13 Car Car HC 120.002
5 4 7 Car Car C2 120.001
4 7 11 Car C2 C3 120.001
6 4 7 Car Car C2 120.001
4 7 11 Car C2 C3 120.001
12 5 8 HC Car Car 120.002
5 8 10 Car Car Car 120.001
5 8 14 Car Car HC 120.002
8 5 12 Car Car HC 120.002
13 6 9 HC Car Car 119.997
6 9 10 Car Car Car 120.001
6 9 15 Car Car HC 119.997
9 6 13 Car Car HC 119.997
14 8 10 HC Car Car 119.998
10 8 14 Car Car HC 119.998
15 9 10 HC Car Car 120.002
10 9 15 Car Car HC 120.002
17 11 16 HC C3 HC 79.999
16 11 17 HC C3 HC 79.999
TORSION ANGLES
6 4 5 8 0.026
6 4 5 12 179.974
7 4 5 8 179.974
7 4 5 12 0.026
5 4 6 9 0.026
5 4 6 13 179.974
7 4 6 9 179.974
7 4 6 13 0.026
5 4 7 3 0.026
5 4 7 11 179.974
6 4 7 3 179.974
6 4 7 11 0.026
4 5 8 10 0.026
4 5 8 14 179.974
12 5 8 10 179.974
12 5 8 14 0.026
4 6 9 10 0.026
4 6 9 15 179.974
13 6 9 10 179.974
13 6 9 15 0.026
3 7 11 2 0.026
3 7 11 16 179.974
3 7 11 17 179.974
4 7 11 2 179.974
4 7 11 16 0.026
4 7 11 17 0.026
5 8 10 1 179.974
5 8 10 9 0.026
14 8 10 1 0.026
14 8 10 9 179.974
6 9 10 1 179.974
6 9 10 8 0.026
15 9 10 1 0.026
15 9 10 8 179.974
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