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Dimethylaminoacetonitrile |
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ID: API-42825 CAS:926-64-7 Supplier:APIchem SMILES:N(CC#N)(C)C ChemMol.com FORMULA: C4H8N2
MASS: 84.1197
EXACT MASS: 84.0687483
INTERATOMIC DISTANCES
N 1 N 2 C 3 C 4 C 5 C 6
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N 1 0.0000
N 2 2.6458 0.0000
C 3 1.0000 2.0000 0.0000
C 4 1.0000 3.6055 1.7320 0.0000
C 5 1.0000 2.6458 1.7320 1.7320 0.0000
C 6 1.7321 1.0000 1.0001 2.6458 2.0000 0.0000
H 7 1.5968 1.9884 0.6201 2.1829 2.3452 1.0813
H 8 1.0813 2.5913 0.6200 1.4156 2.0296 1.5968
H 9 1.1766 3.5086 1.5200 0.6200 2.1114 2.5121
H 10 1.6199 4.2100 2.2900 0.6200 2.2900 3.2380
H 11 1.1766 3.8024 2.1114 0.6200 1.5200 2.9083
H 12 1.1766 3.2567 2.1114 1.5200 0.6200 2.5559
H 13 1.6200 2.8292 2.2901 2.2901 0.6200 2.3716
H 14 1.1766 2.0403 1.5200 2.1114 0.6200 1.4956
H 7 H 8 H 9 H 10 H 11 H 12
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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
H 12 2.7299 2.2546 2.0379 1.9721 1.1121 0.0000
H 13 2.8867 2.6368 2.7145 2.8059 1.9721 0.8768
H 14 2.0775 1.9809 2.3520 2.7144 2.0379 1.2400
H 13 H 14
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H 13 0.0000
H 14 0.8768 0.0000
ATOMIC CHARGES
N 1 -0.2960375857
N 2 -0.1952122970
C 3 0.0862958858
C 4 -0.0121181806
C 5 -0.0121181806
C 6 0.0780339152
H 7 0.0583370901
H 8 0.0583370901
H 9 0.0390803771
H 10 0.0390803771
H 11 0.0390803771
H 12 0.0390803771
H 13 0.0390803771
H 14 0.0390803771
BOND ANGLES
4 1 3 C3 N3 C3 119.999
1 3 6 N3 C3 C1 120.001
1 3 7 N3 C3 HC 160.003
1 3 8 N3 C3 HC 80.006
5 1 3 C3 N3 C3 120.001
1 3 6 N3 C3 C1 120.001
1 3 7 N3 C3 HC 160.003
1 3 8 N3 C3 HC 80.006
3 1 4 C3 N3 C3 119.999
1 4 9 N3 C3 HC 89.999
1 4 10 N3 C3 HC 179.974
1 4 11 N3 C3 HC 90.001
5 1 4 C3 N3 C3 120.001
1 4 9 N3 C3 HC 89.999
1 4 10 N3 C3 HC 179.974
1 4 11 N3 C3 HC 90.001
3 1 5 C3 N3 C3 120.001
1 5 12 N3 C3 HC 90.000
1 5 13 N3 C3 HC 179.974
1 5 14 N3 C3 HC 90.000
4 1 5 C3 N3 C3 120.001
1 5 12 N3 C3 HC 90.000
1 5 13 N3 C3 HC 179.974
1 5 14 N3 C3 HC 90.000
7 3 6 HC C3 C1 79.996
8 3 6 HC C3 C1 159.993
6 3 7 C1 C3 HC 79.996
8 3 7 HC C3 HC 79.997
6 3 8 C1 C3 HC 159.993
7 3 8 HC C3 HC 79.997
10 4 9 HC C3 HC 90.000
11 4 9 HC C3 HC 179.974
9 4 10 HC C3 HC 90.000
11 4 10 HC C3 HC 90.000
9 4 11 HC C3 HC 179.974
10 4 11 HC C3 HC 90.000
13 5 12 HC C3 HC 90.000
14 5 12 HC C3 HC 179.974
12 5 13 HC C3 HC 90.000
14 5 13 HC C3 HC 90.000
12 5 14 HC C3 HC 179.974
13 5 14 HC C3 HC 90.000
TORSION ANGLES
4 1 3 6 179.974
4 1 3 7 0.026
4 1 3 8 0.026
5 1 3 6 0.026
5 1 3 7 179.974
5 1 3 8 179.974
3 1 4 9 0.026
3 1 4 10 0.026
3 1 4 11 179.974
5 1 4 9 179.974
5 1 4 10 179.974
5 1 4 11 0.026
3 1 5 12 179.974
3 1 5 13 180.000
3 1 5 14 0.026
4 1 5 12 0.026
4 1 5 13 180.000
4 1 5 14 179.974
1 3 6 2 0.026
7 3 6 2 179.974
8 3 6 2 179.974
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