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(2-nitrophenyl)acetonitrile |
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ID: BBC/482 CAS:610-66-2 Supplier:Aronis SMILES:[O-][N+](=O)c1c(CC#N)cccc1 11888 FORMULA: C8H6N2O2
MASS: 162.1454
EXACT MASS: 162.0429274
INTERATOMIC DISTANCES
O 1 O 2 N 3 N 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
N 3 1.0000 1.0000 0.0000
N 4 5.0000 3.6056 4.0000 0.0000
C 5 2.6457 2.0000 1.7320 2.6458 0.0000
C 6 1.7320 1.7320 1.0000 3.6055 1.0000 0.0000
C 7 2.9999 1.7320 2.0000 2.0000 1.0000 1.7320
C 8 3.4641 3.0000 2.6457 2.6458 1.0000 1.7320
C 9 2.0000 2.6457 1.7320 4.3589 1.7320 1.0000
C 10 3.6055 3.6055 3.0000 3.6055 1.7320 2.0000
C 11 3.0000 3.4641 2.6457 4.3589 2.0000 1.7320
C 12 4.0000 2.6458 3.0000 1.0000 1.7321 2.6458
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6457 2.0000 0.0000
C 10 2.6457 1.0000 1.7320 0.0000
C 11 2.9999 1.7320 1.0000 1.0000 0.0000
C 12 1.0001 2.0000 3.4641 3.0000 3.6055 0.0000
ATOMIC CHARGES
O 1 -0.5760153151
O 2 0.0414710457
N 3 0.0806126855
N 4 -0.1955104742
C 5 0.0623255226
C 6 0.2869676204
C 7 0.1377453586
C 8 0.0028629045
C 9 0.0749581770
C 10 0.0001117801
C 11 0.0062854394
C 12 0.0781852555
BOND ANGLES
7 5 6 C3 Car Car 119.999
5 6 9 Car Car Car 119.999
8 5 6 Car Car Car 120.001
5 6 9 Car Car Car 119.999
6 5 7 Car Car C3 119.999
5 7 12 Car C3 C1 120.001
8 5 7 Car Car C3 120.001
5 7 12 Car C3 C1 120.001
6 5 8 Car Car Car 120.001
5 8 10 Car Car Car 120.001
7 5 8 C3 Car Car 120.001
5 8 10 Car Car Car 120.001
TORSION ANGLES
1 3 6 5 179.974
1 3 6 9 0.026
2 3 6 5 0.026
2 3 6 9 179.974
7 5 6 3 0.026
7 5 6 9 179.974
8 5 6 3 179.974
8 5 6 9 0.026
6 5 7 12 179.974
8 5 7 12 0.026
6 5 8 10 0.026
7 5 8 10 179.974
3 6 9 11 179.974
5 6 9 11 0.026
5 7 12 4 0.026
5 8 10 11 0.026
6 9 11 10 0.026
8 10 11 9 0.026
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