|
3-Chlorocyclohexene |
|
|
|
ID: API-45758 CAS:2441-97-6 Supplier:APIchem SMILES:ClC1CCCC=C1 ChemMol.com FORMULA: C6H9Cl
MASS: 116.5887
EXACT MASS: 116.0392780
INTERATOMIC DISTANCES
Cl 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
Cl 1 0.0000
C 2 1.7320 0.0000
C 3 2.6457 1.0000 0.0000
C 4 1.0000 1.0000 1.7320 0.0000
C 5 3.0000 1.7320 1.0000 2.0000 0.0000
C 6 1.7320 1.7320 2.0000 1.0000 1.7320 0.0000
C 7 2.6457 2.0000 1.7320 1.7320 1.0000 1.0000
H 8 1.4155 0.6200 1.5967 1.0812 2.3451 2.0294
H 9 2.1829 0.6200 1.0812 1.5968 2.0295 2.3451
H 10 2.8113 1.0812 0.6200 2.0295 1.5968 2.5068
H 11 3.2657 1.5967 0.6200 2.3451 1.0812 2.5067
H 12 0.9341 1.8500 2.5045 0.8501 2.5343 0.9341
H 13 3.4978 2.0296 1.0813 2.5069 0.6200 2.3451
H 14 3.4978 2.3452 1.5968 2.5069 0.6201 2.0296
H 15 1.8397 2.2901 2.6200 1.4158 2.2901 0.6201
H 16 3.1408 2.6200 2.2901 2.2901 1.4158 1.4158
C 7 H 8 H 9 H 10 H 11 H 12
------------------------------------------------------------------
C 7 0.0000
H 8 2.5067 0.0000
H 9 2.5068 0.7971 0.0000
H 10 2.3451 1.5278 0.7846 0.0000
H 11 2.0294 2.1652 1.5278 0.7971 0.0000
H 12 1.9294 1.8462 2.4419 2.8634 3.0951 0.0000
H 13 1.5967 2.6463 2.1562 1.5279 0.7847 3.1141
H 14 1.0812 2.9532 2.6464 2.1653 1.5278 2.9196
H 15 1.4158 2.4959 2.9097 3.1205 3.1205 0.9071
H 16 0.6201 3.1205 3.1205 2.9097 2.4959 2.3323
H 13 H 14 H 15 H 16
--------------------------------------------
H 13 0.0000
H 14 0.7971 0.0000
H 15 2.9097 2.4960 0.0000
H 16 1.9203 1.2046 1.6200 0.0000
ATOMIC CHARGES
Cl 1 -0.1173405491
C 2 -0.0328772468
C 3 -0.0480041955
C 4 0.0520502404
C 5 -0.0346635233
C 6 -0.0704353099
C 7 -0.0865648801
H 8 0.0282400543
H 9 0.0282400543
H 10 0.0268746311
H 11 0.0268746311
H 12 0.0508654517
H 13 0.0307331383
H 14 0.0307331383
H 15 0.0583352867
H 16 0.0569390784
BOND ANGLES
4 2 3 C3 C3 C3 120.001
2 3 5 C3 C3 C3 120.001
2 3 10 C3 C3 HC 79.997
2 3 11 C3 C3 HC 160.004
8 2 3 HC C3 C3 160.004
2 3 5 C3 C3 C3 120.001
2 3 10 C3 C3 HC 79.997
2 3 11 C3 C3 HC 160.004
9 2 3 HC C3 C3 79.997
2 3 5 C3 C3 C3 120.001
2 3 10 C3 C3 HC 79.997
2 3 11 C3 C3 HC 160.004
3 2 4 C3 C3 C3 120.001
2 4 6 C3 C3 C2 119.999
2 4 12 C3 C3 HC 179.974
8 2 4 HC C3 C3 79.995
2 4 6 C3 C3 C2 119.999
2 4 12 C3 C3 HC 179.974
9 2 4 HC C3 C3 160.002
2 4 6 C3 C3 C2 119.999
2 4 12 C3 C3 HC 179.974
3 2 8 C3 C3 HC 160.004
4 2 8 C3 C3 HC 79.995
9 2 8 HC C3 HC 80.007
3 2 9 C3 C3 HC 79.997
4 2 9 C3 C3 HC 160.002
8 2 9 HC C3 HC 80.007
10 3 5 HC C3 C3 160.002
3 5 7 C3 C3 C2 119.999
3 5 13 C3 C3 HC 80.006
3 5 14 C3 C3 HC 160.003
11 3 5 HC C3 C3 79.995
3 5 7 C3 C3 C2 119.999
3 5 13 C3 C3 HC 80.006
3 5 14 C3 C3 HC 160.003
5 3 10 C3 C3 HC 160.002
11 3 10 HC C3 HC 80.007
5 3 11 C3 C3 HC 79.995
10 3 11 HC C3 HC 80.007
12 4 6 HC C3 C2 59.998
4 6 7 C3 C2 C2 120.001
4 6 15 C3 C2 HC 120.002
6 4 12 C2 C3 HC 59.998
13 5 7 HC C3 C2 159.996
5 7 16 C3 C2 HC 120.002
14 5 7 HC C3 C2 79.999
5 7 16 C3 C2 HC 120.002
7 5 13 C2 C3 HC 159.996
14 5 13 HC C3 HC 79.997
7 5 14 C2 C3 HC 79.999
13 5 14 HC C3 HC 79.997
15 6 7 HC C2 C2 119.997
6 7 16 C2 C2 HC 119.997
7 6 15 C2 C2 HC 119.997
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 1 179.974
3 2 4 6 0.026
3 2 4 12 0.026
8 2 4 1 0.026
8 2 4 6 179.974
8 2 4 12 179.974
9 2 4 1 0.026
9 2 4 6 179.974
9 2 4 12 179.974
2 3 5 7 0.026
2 3 5 13 179.974
2 3 5 14 179.974
10 3 5 7 179.974
10 3 5 13 0.026
10 3 5 14 0.026
11 3 5 7 179.974
11 3 5 13 0.026
11 3 5 14 0.026
1 4 6 7 179.974
1 4 6 15 0.026
2 4 6 7 0.026
2 4 6 15 179.974
12 4 6 7 179.974
12 4 6 15 0.026
3 5 7 6 0.026
3 5 7 16 179.974
13 5 7 6 179.974
13 5 7 16 0.026
14 5 7 6 179.974
14 5 7 16 0.026
4 6 7 5 0.026
4 6 7 16 179.974
15 6 7 5 179.974
15 6 7 16 0.026
CHIRAL ATOMS
C 4 is chiral: counterclockwise
|