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3-Oxobutanenitrile |
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ID: API-45805 CAS:2469-99-0 Supplier:APIchem SMILES:O=C(CC#N)C ChemMol.com FORMULA: C4H5NO
MASS: 83.0886
EXACT MASS: 83.0371138
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 2.6458 0.0000
C 3 1.7320 2.0000 0.0000
C 4 1.0000 2.6458 1.0000 0.0000
C 5 1.7320 3.6055 1.7320 1.0000 0.0000
C 6 2.0000 1.0000 1.0001 1.7321 2.6458 0.0000
H 7 2.3452 1.9884 0.6201 1.5968 2.1829 1.0813
H 8 2.0296 2.5913 0.6200 1.0813 1.4156 1.5968
H 9 2.1114 3.5086 1.5200 1.1766 0.6200 2.5121
H 10 2.2900 4.2100 2.2900 1.6199 0.6200 3.2380
H 11 1.5200 3.8024 2.1114 1.1766 0.6200 2.9083
H 7 H 8 H 9 H 10 H 11
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H 7 0.0000
H 8 0.7971 0.0000
H 9 1.8217 1.0254 0.0000
H 10 2.6726 1.8777 0.8768 0.0000
H 11 2.6421 1.9300 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2966360117
N 2 -0.1961309282
C 3 0.0927420602
C 4 0.1439680460
C 5 -0.0050437816
C 6 0.0701119359
H 7 0.0495800121
H 8 0.0495800121
H 9 0.0306095517
H 10 0.0306095517
H 11 0.0306095517
BOND ANGLES
6 3 4 C1 C3 C2 120.001
3 4 5 C3 C2 C3 119.999
7 3 4 HC C3 C2 160.003
3 4 5 C3 C2 C3 119.999
8 3 4 HC C3 C2 80.006
3 4 5 C3 C2 C3 119.999
4 3 6 C2 C3 C1 120.001
7 3 6 HC C3 C1 79.996
8 3 6 HC C3 C1 159.993
4 3 7 C2 C3 HC 160.003
6 3 7 C1 C3 HC 79.996
8 3 7 HC C3 HC 79.997
4 3 8 C2 C3 HC 80.006
6 3 8 C1 C3 HC 159.993
7 3 8 HC C3 HC 79.997
10 5 9 HC C3 HC 90.000
11 5 9 HC C3 HC 179.974
9 5 10 HC C3 HC 90.000
11 5 10 HC C3 HC 90.000
9 5 11 HC C3 HC 179.974
10 5 11 HC C3 HC 90.000
TORSION ANGLES
6 3 4 1 0.026
6 3 4 5 179.974
7 3 4 1 179.974
7 3 4 5 0.026
8 3 4 1 179.974
8 3 4 5 0.026
4 3 6 2 0.026
7 3 6 2 179.974
8 3 6 2 179.974
1 4 5 9 179.974
1 4 5 10 179.974
1 4 5 11 0.026
3 4 5 9 0.026
3 4 5 10 0.026
3 4 5 11 179.974
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