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2-Chlorobenzonitrile |
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ID: API-42687 CAS:873-32-5 Supplier:APIchem SMILES:Clc1c(cccc1)C#N ChemMol.com FORMULA: C7H4ClN
MASS: 137.5664
EXACT MASS: 137.0032268
INTERATOMIC DISTANCES
Cl 1 N 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
N 2 2.6457 0.0000
C 3 1.7320 2.0000 0.0000
C 4 1.0000 2.6457 1.0000 0.0000
C 5 2.6458 2.6458 1.0001 1.7321 0.0000
C 6 1.7320 3.6055 1.7320 1.0000 2.0000 0.0000
C 7 3.0000 3.6056 1.7321 2.0000 1.0000 1.7321
C 8 2.6457 4.0000 2.0000 1.7320 1.7321 1.0000
C 9 2.0000 1.0000 1.0000 1.7320 1.7321 2.6457
H 10 3.1408 2.6009 1.4158 2.2901 0.6200 2.6200
H 11 1.8397 4.0601 2.2900 1.4158 2.6200 0.6200
H 12 3.6200 4.0601 2.2901 2.6200 1.4158 2.2901
H 13 3.1407 4.6200 2.6200 2.2901 2.2901 1.4158
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.0001 0.0000
C 9 2.6458 3.0000 0.0000
H 10 1.4158 2.2901 1.8397 0.0000
H 11 2.2901 1.4157 3.1407 3.2400 0.0000
H 12 0.6200 1.4158 3.1408 1.6200 2.8059 0.0000
H 13 1.4158 0.6200 3.6200 2.8059 1.6199 1.6200
H 13
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H 13 0.0000
ATOMIC CHARGES
Cl 1 -0.0822147822
N 2 -0.1908233926
C 3 0.0700321831
C 4 0.0582981255
C 5 -0.0429310678
C 6 -0.0421357969
C 7 -0.0604558986
C 8 -0.0603062548
C 9 0.1006155278
H 10 0.0630780359
H 11 0.0632449462
H 12 0.0617961271
H 13 0.0618022474
BOND ANGLES
5 3 4 Car Car Car 120.001
3 4 6 Car Car Car 120.001
9 3 4 C1 Car Car 120.001
3 4 6 Car Car Car 120.001
4 3 5 Car Car Car 120.001
3 5 7 Car Car Car 119.998
3 5 10 Car Car HC 120.000
9 3 5 C1 Car Car 119.998
3 5 7 Car Car Car 119.998
3 5 10 Car Car HC 120.000
4 3 9 Car Car C1 120.001
5 3 9 Car Car C1 119.998
10 5 7 HC Car Car 120.002
5 7 8 Car Car Car 119.998
5 7 12 Car Car HC 120.002
7 5 10 Car Car HC 120.002
11 6 8 HC Car Car 119.998
6 8 13 Car Car HC 120.001
8 6 11 Car Car HC 119.998
12 7 8 HC Car Car 120.000
7 8 13 Car Car HC 119.998
8 7 12 Car Car HC 120.000
TORSION ANGLES
5 3 4 1 179.974
5 3 4 6 0.026
9 3 4 1 0.026
9 3 4 6 179.974
4 3 5 7 0.026
4 3 5 10 179.974
9 3 5 7 179.974
9 3 5 10 0.026
4 3 9 2 180.000
5 3 9 2 180.000
1 4 6 8 179.974
1 4 6 11 0.026
3 4 6 8 0.026
3 4 6 11 179.974
3 5 7 8 0.026
3 5 7 12 179.974
10 5 7 8 179.974
10 5 7 12 0.026
4 6 8 7 0.026
4 6 8 13 179.974
11 6 8 7 179.974
11 6 8 13 0.026
5 7 8 6 0.026
5 7 8 13 179.974
12 7 8 6 179.974
12 7 8 13 0.026
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