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1-Methyl-2-pyrrolidinone |
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ID: API-42681 CAS:872-50-4 Supplier:APIchem SMILES:O=C1N(CCC1)C ChemMol.com FORMULA: C5H9NO
MASS: 99.1311
EXACT MASS: 99.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 1.7820 0.0000
C 3 2.5876 1.6180 0.0000
C 4 2.5876 1.0000 0.9999 0.0000
C 5 1.7821 1.6180 1.0000 1.6180 0.0000
C 6 1.0001 1.0000 1.6180 1.6180 0.9999 0.0000
C 7 2.1756 1.0000 2.5876 1.7820 2.5876 1.7820
H 8 2.8881 2.1989 0.6200 1.6116 1.1202 2.0014
H 9 3.1853 2.0013 0.6199 1.1201 1.6116 2.1988
H 10 3.1853 1.6116 1.1202 0.6200 2.0014 2.1989
H 11 2.8881 1.1202 1.6116 0.6201 2.1989 2.0014
H 12 1.5351 2.0014 1.6117 2.1989 0.6200 1.1201
H 13 2.2973 2.1989 1.1202 2.0014 0.6200 1.6116
H 14 2.7018 1.1766 2.5416 1.5990 2.7749 2.1362
H 15 2.5890 1.6200 3.1981 2.3514 3.1981 2.3514
H 16 1.7132 1.1766 2.7749 2.1362 2.5416 1.5990
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 3.1853 0.0000
H 9 2.8880 0.8297 0.0000
H 10 2.2972 1.6169 0.8704 0.0000
H 11 1.5350 2.2129 1.6169 0.8297 0.0000
H 12 2.8881 1.6170 2.2129 2.6163 2.7509 0.0000
H 13 3.1853 0.8704 1.6169 2.2380 2.6163 0.8298
H 14 0.6200 3.1608 2.7117 1.9889 1.1633 3.1776
H 15 0.6200 3.8004 3.4689 2.8183 2.0109 3.4689
H 16 0.6200 3.3272 3.1776 2.7142 2.0318 2.7117
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 3.3272 0.0000
H 15 3.8004 0.8768 0.0000
H 16 3.1608 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.2756123026
N 2 -0.3045193428
C 3 -0.0288988055
C 4 0.0147953967
C 5 0.0255636203
C 6 0.2153695099
C 7 0.0031403564
H 8 0.0284891024
H 9 0.0284891024
H 10 0.0464409509
H 11 0.0464409509
H 12 0.0358832249
H 13 0.0358832249
H 14 0.0428450037
H 15 0.0428450037
H 16 0.0428450037
BOND ANGLES
6 2 4 C2 Nam C3 107.997
2 4 10 Nam C3 HC 167.992
2 4 11 Nam C3 HC 83.996
7 2 4 C3 Nam C3 126.001
2 4 10 Nam C3 HC 167.992
2 4 11 Nam C3 HC 83.996
4 2 6 C3 Nam C2 107.997
7 2 6 C3 Nam C2 126.001
4 2 7 C3 Nam C3 126.001
2 7 14 Nam C3 HC 90.000
2 7 15 Nam C3 HC 179.974
2 7 16 Nam C3 HC 90.000
6 2 7 C2 Nam C3 126.001
2 7 14 Nam C3 HC 90.000
2 7 15 Nam C3 HC 179.974
2 7 16 Nam C3 HC 90.000
5 3 4 C3 C3 C3 108.000
3 4 10 C3 C3 HC 84.007
3 4 11 C3 C3 HC 168.003
8 3 4 HC C3 C3 167.999
3 4 10 C3 C3 HC 84.007
3 4 11 C3 C3 HC 168.003
9 3 4 HC C3 C3 84.000
3 4 10 C3 C3 HC 84.007
3 4 11 C3 C3 HC 168.003
4 3 5 C3 C3 C3 108.000
3 5 6 C3 C3 C2 108.000
3 5 12 C3 C3 HC 168.001
3 5 13 C3 C3 HC 84.001
8 3 5 HC C3 C3 84.001
3 5 6 C3 C3 C2 108.000
3 5 12 C3 C3 HC 168.001
3 5 13 C3 C3 HC 84.001
9 3 5 HC C3 C3 167.999
3 5 6 C3 C3 C2 108.000
3 5 12 C3 C3 HC 168.001
3 5 13 C3 C3 HC 84.001
4 3 8 C3 C3 HC 167.999
5 3 8 C3 C3 HC 84.001
9 3 8 HC C3 HC 83.999
4 3 9 C3 C3 HC 84.000
5 3 9 C3 C3 HC 167.999
8 3 9 HC C3 HC 83.999
11 4 10 HC C3 HC 83.996
10 4 11 HC C3 HC 83.996
12 5 6 HC C3 C2 83.999
13 5 6 HC C3 C2 167.999
6 5 12 C2 C3 HC 83.999
13 5 12 HC C3 HC 84.001
6 5 13 C2 C3 HC 167.999
12 5 13 HC C3 HC 84.001
15 7 14 HC C3 HC 90.000
16 7 14 HC C3 HC 179.974
14 7 15 HC C3 HC 90.000
16 7 15 HC C3 HC 90.000
14 7 16 HC C3 HC 179.974
15 7 16 HC C3 HC 90.000
TORSION ANGLES
6 2 4 3 0.026
6 2 4 10 179.974
6 2 4 11 179.974
7 2 4 3 179.974
7 2 4 10 0.026
7 2 4 11 0.026
4 2 6 1 179.974
4 2 6 5 0.026
7 2 6 1 0.026
7 2 6 5 179.974
4 2 7 14 0.026
4 2 7 15 180.000
4 2 7 16 179.974
6 2 7 14 179.974
6 2 7 15 180.000
6 2 7 16 0.026
5 3 4 2 0.026
5 3 4 10 179.974
5 3 4 11 179.974
8 3 4 2 179.974
8 3 4 10 0.026
8 3 4 11 0.026
9 3 4 2 179.974
9 3 4 10 0.026
9 3 4 11 0.026
4 3 5 6 0.026
4 3 5 12 179.974
4 3 5 13 179.974
8 3 5 6 179.974
8 3 5 12 0.026
8 3 5 13 0.026
9 3 5 6 179.974
9 3 5 12 0.026
9 3 5 13 0.026
3 5 6 1 179.974
3 5 6 2 0.026
12 5 6 1 0.026
12 5 6 2 179.974
13 5 6 1 0.026
13 5 6 2 179.974
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