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2-Cyclopentenone |
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ID: API-42863 CAS:930-30-3 Supplier:APIchem SMILES:O=C1CCC=C1 ChemMol.com FORMULA: C5H6O
MASS: 82.1005
EXACT MASS: 82.0418648
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.7820 0.0000
C 3 2.5876 0.9999 0.0000
C 4 1.0000 1.0000 1.6180 0.0000
C 5 2.5876 1.6180 1.0000 1.6180 0.0000
C 6 1.7820 1.6180 1.6180 1.0000 0.9999 0.0000
H 7 1.5350 0.6201 1.6116 1.1202 2.1989 2.0014
H 8 2.2972 0.6200 1.1202 1.6116 2.0014 2.1989
H 9 2.8880 1.1201 0.6199 2.0013 1.6116 2.1988
H 10 3.1853 1.6116 0.6200 2.1989 1.1202 2.0014
H 11 3.1609 2.2159 1.4537 2.2159 0.6200 1.4537
H 12 1.9763 2.2160 2.2160 1.4537 1.4537 0.6200
H 7 H 8 H 9 H 10 H 11 H 12
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H 7 0.0000
H 8 0.8297 0.0000
H 9 1.6169 0.8704 0.0000
H 10 2.2129 1.6169 0.8297 0.0000
H 11 2.8093 2.5412 2.0057 1.3047 0.0000
H 12 2.5413 2.8094 2.8093 2.5413 1.7288 0.0000
ATOMIC CHARGES
O 1 -0.2926813943
C 2 0.0132882216
C 3 -0.0273700964
C 4 0.1560882176
C 5 -0.0803127179
C 6 -0.0231233648
H 7 0.0347873276
H 8 0.0347873276
H 9 0.0311542591
H 10 0.0311542591
H 11 0.0573180013
H 12 0.0649099597
BOND ANGLES
4 2 3 C2 C3 C3 108.001
2 3 5 C3 C3 C2 108.000
2 3 9 C3 C3 HC 84.000
2 3 10 C3 C3 HC 167.999
7 2 3 HC C3 C3 168.003
2 3 5 C3 C3 C2 108.000
2 3 9 C3 C3 HC 84.000
2 3 10 C3 C3 HC 167.999
8 2 3 HC C3 C3 84.007
2 3 5 C3 C3 C2 108.000
2 3 9 C3 C3 HC 84.000
2 3 10 C3 C3 HC 167.999
3 2 4 C3 C3 C2 108.001
2 4 6 C3 C2 C2 107.997
7 2 4 HC C3 C2 83.996
2 4 6 C3 C2 C2 107.997
8 2 4 HC C3 C2 167.992
2 4 6 C3 C2 C2 107.997
3 2 7 C3 C3 HC 168.003
4 2 7 C2 C3 HC 83.996
8 2 7 HC C3 HC 83.996
3 2 8 C3 C3 HC 84.007
4 2 8 C2 C3 HC 167.992
7 2 8 HC C3 HC 83.996
9 3 5 HC C3 C2 167.999
3 5 6 C3 C2 C2 108.000
3 5 11 C3 C2 HC 125.997
10 3 5 HC C3 C2 84.001
3 5 6 C3 C2 C2 108.000
3 5 11 C3 C2 HC 125.997
5 3 9 C2 C3 HC 167.999
10 3 9 HC C3 HC 83.999
5 3 10 C2 C3 HC 84.001
9 3 10 HC C3 HC 83.999
11 5 6 HC C2 C2 126.002
5 6 12 C2 C2 HC 126.000
6 5 11 C2 C2 HC 126.002
TORSION ANGLES
4 2 3 5 0.026
4 2 3 9 179.974
4 2 3 10 179.974
7 2 3 5 179.974
7 2 3 9 0.026
7 2 3 10 0.026
8 2 3 5 179.974
8 2 3 9 0.026
8 2 3 10 0.026
3 2 4 1 179.974
3 2 4 6 0.026
7 2 4 1 0.026
7 2 4 6 179.974
8 2 4 1 0.026
8 2 4 6 179.974
2 3 5 6 0.026
2 3 5 11 179.974
9 3 5 6 179.974
9 3 5 11 0.026
10 3 5 6 179.974
10 3 5 11 0.026
1 4 6 5 179.974
1 4 6 12 0.026
2 4 6 5 0.026
2 4 6 12 179.974
3 5 6 4 0.026
3 5 6 12 179.974
11 5 6 4 179.974
11 5 6 12 0.026
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