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4-(Hydroxymethyl)benzonitrile |
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ID: API-42716 CAS:874-89-5 Supplier:APIchem SMILES:OCc1ccc(cc1)C#N ChemMol.com FORMULA: C8H7NO
MASS: 133.1473
EXACT MASS: 133.0527638
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 5.5678 0.0000
C 3 1.7320 4.0000 0.0000
C 4 2.6457 3.6055 1.0000 0.0000
C 5 2.0000 3.6055 1.0000 1.7320 0.0000
C 6 1.0000 5.0000 1.0000 1.7320 1.7320 0.0000
C 7 3.4641 2.6457 1.7320 1.0000 2.0000 2.6457
C 8 3.0000 2.6457 1.7320 2.0000 1.0000 2.6457
C 9 3.6055 2.0000 2.0000 1.7320 1.7320 3.0000
C 10 4.5826 1.0000 3.0000 2.6457 2.6457 4.0000
H 11 2.8291 4.0601 1.4157 0.6200 2.2900 1.8396
H 12 1.7733 4.0601 1.4158 2.2901 0.6201 1.8397
H 13 1.0812 5.5866 1.5967 2.1829 2.3451 0.6200
H 14 1.5968 4.9303 1.0812 1.4155 2.0295 0.6200
H 15 4.0130 2.6008 2.2900 1.4158 2.6199 3.1407
H 16 3.3533 2.6009 2.2901 2.6200 1.4158 3.1408
H 17 0.6200 6.1810 2.2901 3.1407 2.6200 1.4158
C 7 C 8 C 9 C 10 H 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 1.7320 1.7320 1.0000 0.0000
H 11 1.4158 2.6199 2.2900 3.1407 0.0000
H 12 2.6200 1.4158 2.2901 3.1408 2.8059 0.0000
H 13 3.1512 3.2657 3.5889 4.5875 2.1355 2.3980
H 14 2.4059 2.8113 2.9561 3.9399 1.3413 2.2860
H 15 0.6200 2.2900 1.4157 1.8396 1.6200 3.2400
H 16 2.2901 0.6201 1.4158 1.8397 3.2400 1.6200
H 17 4.0130 3.6200 4.2100 5.1927 3.2379 2.3716
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.7971 0.0000
H 15 3.5955 2.8161 0.0000
H 16 3.7574 3.3700 2.8059 0.0000
H 17 1.2045 1.9203 4.5379 3.9665 0.0000
ATOMIC CHARGES
O 1 -0.3904163521
N 2 -0.1908691522
C 3 -0.0221122927
C 4 -0.0551822063
C 5 -0.0551822063
C 6 0.0692334438
C 7 -0.0440233285
C 8 -0.0440233285
C 9 0.0517933915
C 10 0.0991535732
H 11 0.0621380824
H 12 0.0621380824
H 13 0.0607101883
H 14 0.0607101883
H 15 0.0630424504
H 16 0.0630424504
H 17 0.2098470159
BOND ANGLES
17 1 6 HO O3 C3 120.001
1 6 13 O3 C3 HC 79.995
1 6 14 O3 C3 HC 160.002
6 1 17 C3 O3 HO 120.001
5 3 4 Car Car Car 119.999
3 4 7 Car Car Car 120.001
3 4 11 Car Car HC 119.998
6 3 4 C3 Car Car 120.001
3 4 7 Car Car Car 120.001
3 4 11 Car Car HC 119.998
4 3 5 Car Car Car 119.999
3 5 8 Car Car Car 120.001
3 5 12 Car Car HC 120.002
6 3 5 C3 Car Car 120.001
3 5 8 Car Car Car 120.001
3 5 12 Car Car HC 120.002
4 3 6 Car Car C3 120.001
3 6 13 Car C3 HC 160.004
3 6 14 Car C3 HC 79.997
5 3 6 Car Car C3 120.001
3 6 13 Car C3 HC 160.004
3 6 14 Car C3 HC 79.997
11 4 7 HC Car Car 120.002
4 7 9 Car Car Car 120.001
4 7 15 Car Car HC 120.002
7 4 11 Car Car HC 120.002
12 5 8 HC Car Car 119.997
5 8 9 Car Car Car 120.001
5 8 16 Car Car HC 119.997
8 5 12 Car Car HC 119.997
14 6 13 HC C3 HC 80.007
13 6 14 HC C3 HC 80.007
15 7 9 HC Car Car 119.998
7 9 10 Car Car C1 120.001
9 7 15 Car Car HC 119.998
16 8 9 HC Car Car 120.002
8 9 10 Car Car C1 120.001
9 8 16 Car Car HC 120.002
TORSION ANGLES
17 1 6 3 179.974
17 1 6 13 0.026
17 1 6 14 0.026
5 3 4 7 0.026
5 3 4 11 179.974
6 3 4 7 179.974
6 3 4 11 0.026
4 3 5 8 0.026
4 3 5 12 179.974
6 3 5 8 179.974
6 3 5 12 0.026
4 3 6 1 179.974
4 3 6 13 0.026
4 3 6 14 0.026
5 3 6 1 0.026
5 3 6 13 179.974
5 3 6 14 179.974
3 4 7 9 0.026
3 4 7 15 179.974
11 4 7 9 179.974
11 4 7 15 0.026
3 5 8 9 0.026
3 5 8 16 179.974
12 5 8 9 179.974
12 5 8 16 0.026
4 7 9 8 0.026
4 7 9 10 179.974
15 7 9 8 179.974
15 7 9 10 0.026
5 8 9 7 0.026
5 8 9 10 179.974
16 8 9 7 179.974
16 8 9 10 0.026
7 9 10 2 180.000
8 9 10 2 180.000
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