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4-Cyanophenylacetonitrile |
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ID: API-42727 CAS:876-31-3 Supplier:APIchem SMILES:N#CCc1ccc(cc1)C#N ChemMol.com FORMULA: C9H6N2
MASS: 142.1573
EXACT MASS: 142.0530982
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 6.2450 0.0000
C 3 2.6458 4.0000 0.0000
C 4 3.6056 3.6055 1.0000 0.0000
C 5 2.6458 3.6055 1.0000 1.7320 0.0000
C 6 2.0000 5.0000 1.0000 1.7320 1.7320 0.0000
C 7 4.3589 2.6457 1.7320 1.0000 2.0000 2.6457
C 8 3.6056 2.6457 1.7320 2.0000 1.0000 2.6457
C 9 4.3589 2.0000 2.0000 1.7320 1.7320 3.0000
C 10 1.0001 5.5678 1.7320 2.6457 2.0000 1.0000
C 11 5.2915 1.0000 3.0000 2.6457 2.6457 4.0000
H 12 3.8242 4.0601 1.4157 0.6200 2.2900 1.8396
H 13 2.2146 4.0601 1.4158 2.2901 0.6201 1.8397
H 14 1.9884 5.5866 1.5967 2.1829 2.3451 0.6200
H 15 2.5914 4.9303 1.0812 1.4155 2.0295 0.6200
H 16 4.9340 2.6008 2.2900 1.4158 2.6199 3.1407
H 17 3.8242 2.6009 2.2901 2.6200 1.4158 3.1408
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 3.4641 3.0000 3.6055 0.0000
C 11 1.7320 1.7320 1.0000 4.5826 0.0000
H 12 1.4158 2.6199 2.2900 2.8291 3.1407 0.0000
H 13 2.6200 1.4158 2.2901 1.7733 3.1408 2.8059
H 14 3.1512 3.2657 3.5889 1.0812 4.5875 2.1355
H 15 2.4059 2.8113 2.9561 1.5968 3.9399 1.3413
H 16 0.6200 2.2900 1.4157 4.0130 1.8396 1.6200
H 17 2.2901 0.6201 1.4158 3.3533 1.8397 3.2400
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 2.3980 0.0000
H 15 2.2860 0.7971 0.0000
H 16 3.2400 3.5955 2.8161 0.0000
H 17 1.6200 3.7574 3.3700 2.8059 0.0000
ATOMIC CHARGES
N 1 -0.1962251831
N 2 -0.1908691522
C 3 -0.0335408735
C 4 -0.0563907661
C 5 -0.0563907661
C 6 0.0598058967
C 7 -0.0440657807
C 8 -0.0440657807
C 9 0.0517922831
C 10 0.0671840501
C 11 0.0991535686
H 12 0.0620952110
H 13 0.0620952110
H 14 0.0466691389
H 15 0.0466691389
H 16 0.0630419020
H 17 0.0630419020
BOND ANGLES
5 3 4 Car Car Car 119.999
3 4 7 Car Car Car 120.001
3 4 12 Car Car HC 119.998
6 3 4 C3 Car Car 120.001
3 4 7 Car Car Car 120.001
3 4 12 Car Car HC 119.998
4 3 5 Car Car Car 119.999
3 5 8 Car Car Car 120.001
3 5 13 Car Car HC 120.002
6 3 5 C3 Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 13 Car Car HC 120.002
4 3 6 Car Car C3 120.001
3 6 10 Car C3 C1 120.001
3 6 14 Car C3 HC 160.004
3 6 15 Car C3 HC 79.997
5 3 6 Car Car C3 120.001
3 6 10 Car C3 C1 120.001
3 6 14 Car C3 HC 160.004
3 6 15 Car C3 HC 79.997
12 4 7 HC Car Car 120.002
4 7 9 Car Car Car 120.001
4 7 16 Car Car HC 120.002
7 4 12 Car Car HC 120.002
13 5 8 HC Car Car 119.997
5 8 9 Car Car Car 120.001
5 8 17 Car Car HC 119.997
8 5 13 Car Car HC 119.997
14 6 10 HC C3 C1 79.995
15 6 10 HC C3 C1 160.002
10 6 14 C1 C3 HC 79.995
15 6 14 HC C3 HC 80.007
10 6 15 C1 C3 HC 160.002
14 6 15 HC C3 HC 80.007
16 7 9 HC Car Car 119.998
7 9 11 Car Car C1 120.001
9 7 16 Car Car HC 119.998
17 8 9 HC Car Car 120.002
8 9 11 Car Car C1 120.001
9 8 17 Car Car HC 120.002
TORSION ANGLES
5 3 4 7 0.026
5 3 4 12 179.974
6 3 4 7 179.974
6 3 4 12 0.026
4 3 5 8 0.026
4 3 5 13 179.974
6 3 5 8 179.974
6 3 5 13 0.026
4 3 6 10 179.974
4 3 6 14 0.026
4 3 6 15 0.026
5 3 6 10 0.026
5 3 6 14 179.974
5 3 6 15 179.974
3 4 7 9 0.026
3 4 7 16 179.974
12 4 7 9 179.974
12 4 7 16 0.026
3 5 8 9 0.026
3 5 8 17 179.974
13 5 8 9 179.974
13 5 8 17 0.026
3 6 10 1 0.026
14 6 10 1 179.974
15 6 10 1 179.974
4 7 9 8 0.026
4 7 9 11 179.974
16 7 9 8 179.974
16 7 9 11 0.026
5 8 9 7 0.026
5 8 9 11 179.974
17 8 9 7 179.974
17 8 9 11 0.026
7 9 11 2 180.000
8 9 11 2 180.000
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