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2-Cyclohexen-1-one |
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ID: API-42869 CAS:930-68-7 Supplier:APIchem SMILES:O=C1CCCC=C1 ChemMol.com FORMULA: C6H8O
MASS: 96.1271
EXACT MASS: 96.0575149
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 2.6457 0.0000
C 3 1.7320 1.0000 0.0000
C 4 3.0000 1.0000 1.7320 0.0000
C 5 1.0000 1.7320 1.0000 2.0000 0.0000
C 6 2.6457 1.7320 2.0000 1.0000 1.7320 0.0000
C 7 1.7320 2.0000 1.7320 1.7320 1.0000 1.0000
H 8 3.2657 0.6200 1.5967 1.0813 2.3451 2.0295
H 9 2.8113 0.6200 1.0812 1.5968 2.0295 2.3451
H 10 2.1829 1.0812 0.6200 2.0295 1.5968 2.5068
H 11 1.4156 1.5967 0.6200 2.3451 1.0813 2.5068
H 12 3.4978 1.5967 2.3451 0.6200 2.5069 1.0813
H 13 3.4978 1.0812 2.0296 0.6201 2.5069 1.5968
H 14 3.1407 2.2900 2.6199 1.4157 2.2900 0.6200
H 15 1.8396 2.6199 2.2900 2.2900 1.4157 1.4158
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 2.5068 0.0000
H 9 2.5068 0.7971 0.0000
H 10 2.3451 1.5278 0.7846 0.0000
H 11 2.0295 2.1652 1.5278 0.7971 0.0000
H 12 2.0296 1.5278 2.1652 2.6463 2.9532 0.0000
H 13 2.3452 0.7847 1.5278 2.1561 2.6463 0.7971
H 14 1.4158 2.4959 2.9096 3.1204 3.1205 1.2046
H 15 0.6200 3.1205 3.1204 2.9096 2.4959 2.4960
H 13 H 14 H 15
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H 13 0.0000
H 14 1.9203 0.0000
H 15 2.9097 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.2926915794
C 2 -0.0426072934
C 3 0.0101349503
C 4 -0.0339696214
C 5 0.1558073896
C 6 -0.0807092531
C 7 -0.0231439988
H 8 0.0272310108
H 9 0.0272310108
H 10 0.0344970819
H 11 0.0344970819
H 12 0.0307531128
H 13 0.0307531128
H 14 0.0573072849
H 15 0.0649097102
BOND ANGLES
4 2 3 C3 C3 C3 120.001
2 3 5 C3 C3 C2 120.001
2 3 10 C3 C3 HC 79.997
2 3 11 C3 C3 HC 159.996
8 2 3 HC C3 C3 159.996
2 3 5 C3 C3 C2 120.001
2 3 10 C3 C3 HC 79.997
2 3 11 C3 C3 HC 159.996
9 2 3 HC C3 C3 79.997
2 3 5 C3 C3 C2 120.001
2 3 10 C3 C3 HC 79.997
2 3 11 C3 C3 HC 159.996
3 2 4 C3 C3 C3 120.001
2 4 6 C3 C3 C2 119.999
2 4 12 C3 C3 HC 159.996
2 4 13 C3 C3 HC 79.999
8 2 4 HC C3 C3 80.004
2 4 6 C3 C3 C2 119.999
2 4 12 C3 C3 HC 159.996
2 4 13 C3 C3 HC 79.999
9 2 4 HC C3 C3 160.002
2 4 6 C3 C3 C2 119.999
2 4 12 C3 C3 HC 159.996
2 4 13 C3 C3 HC 79.999
3 2 8 C3 C3 HC 159.996
4 2 8 C3 C3 HC 80.004
9 2 8 HC C3 HC 79.999
3 2 9 C3 C3 HC 79.997
4 2 9 C3 C3 HC 160.002
8 2 9 HC C3 HC 79.999
10 3 5 HC C3 C2 160.002
3 5 7 C3 C2 C2 119.999
11 3 5 HC C3 C2 80.004
3 5 7 C3 C2 C2 119.999
5 3 10 C2 C3 HC 160.002
11 3 10 HC C3 HC 79.999
5 3 11 C2 C3 HC 80.004
10 3 11 HC C3 HC 79.999
12 4 6 HC C3 C2 80.006
4 6 7 C3 C2 C2 120.001
4 6 14 C3 C2 HC 119.998
13 4 6 HC C3 C2 160.003
4 6 7 C3 C2 C2 120.001
4 6 14 C3 C2 HC 119.998
6 4 12 C2 C3 HC 80.006
13 4 12 HC C3 HC 79.997
6 4 13 C2 C3 HC 160.003
12 4 13 HC C3 HC 79.997
14 6 7 HC C2 C2 120.002
6 7 15 C2 C2 HC 120.002
7 6 14 C2 C2 HC 120.002
TORSION ANGLES
4 2 3 5 0.026
4 2 3 10 179.974
4 2 3 11 179.974
8 2 3 5 179.974
8 2 3 10 0.026
8 2 3 11 0.026
9 2 3 5 179.974
9 2 3 10 0.026
9 2 3 11 0.026
3 2 4 6 0.026
3 2 4 12 179.974
3 2 4 13 179.974
8 2 4 6 179.974
8 2 4 12 0.026
8 2 4 13 0.026
9 2 4 6 179.974
9 2 4 12 0.026
9 2 4 13 0.026
2 3 5 1 179.974
2 3 5 7 0.026
10 3 5 1 0.026
10 3 5 7 179.974
11 3 5 1 0.026
11 3 5 7 179.974
2 4 6 7 0.026
2 4 6 14 179.974
12 4 6 7 179.974
12 4 6 14 0.026
13 4 6 7 179.974
13 4 6 14 0.026
1 5 7 6 179.974
1 5 7 15 0.026
3 5 7 6 0.026
3 5 7 15 179.974
4 6 7 5 0.026
4 6 7 15 179.974
14 6 7 5 179.974
14 6 7 15 0.026
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