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Cyclopentanecarbaldehyde |
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ID: API-42682 CAS:872-53-7 Supplier:APIchem SMILES:O=CC1CCCC1 ChemMol.com FORMULA: C6H10O
MASS: 98.1430
EXACT MASS: 98.0731649
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.7320 0.0000
C 3 2.6767 1.0000 0.0000
C 4 2.0886 1.0000 1.6180 0.0000
C 5 3.3317 1.6180 0.9999 1.6180 0.0000
C 6 3.0608 1.6180 1.6180 0.9999 1.0000 0.0000
C 7 1.0000 1.0000 1.7820 1.7820 2.5876 2.5876
H 8 1.2582 0.6200 1.6153 0.9064 2.1026 1.8211
H 9 2.3947 1.6116 2.1989 0.6200 2.0014 1.1202
H 10 1.5713 1.1202 2.0014 0.6201 2.1989 1.6116
H 11 2.5190 1.1202 0.6201 2.0014 1.6116 2.1989
H 12 3.2402 1.6116 0.6200 2.1989 1.1202 2.0014
H 13 3.7316 2.0013 1.1201 2.1988 0.6199 1.6116
H 14 3.8801 2.1989 1.6116 2.0014 0.6200 1.1202
H 15 3.6807 2.1989 2.0014 1.6116 1.1202 0.6200
H 16 3.1768 2.0014 2.1989 1.1201 1.6117 0.6200
H 17 1.4157 1.4158 1.9172 2.3266 2.8490 3.0316
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 0.9063 0.0000
H 9 2.2972 1.3910 0.0000
H 10 1.5350 0.6569 0.8297 0.0000
H 11 1.5350 1.7041 2.6162 2.2380 0.0000
H 12 2.2972 2.2302 2.7508 2.6162 0.8297 0.0000
H 13 2.8880 2.5595 2.6162 2.7508 1.6169 0.8704
H 14 3.1853 2.6294 2.2380 2.6163 2.2129 1.6169
H 15 3.1853 2.4397 1.6169 2.2129 2.6163 2.2380
H 16 2.8881 2.0264 0.8704 1.6169 2.7509 2.6163
H 17 0.6200 1.4981 2.8773 2.1433 1.4801 2.3076
H 13 H 14 H 15 H 16 H 17
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H 13 0.0000
H 14 0.8297 0.0000
H 15 1.6169 0.8704 0.0000
H 16 2.2129 1.6170 0.8298 0.0000
H 17 3.0317 3.4669 3.5992 3.4011 0.0000
ATOMIC CHARGES
O 1 -0.3007415728
C 2 0.0144801395
C 3 -0.0437793833
C 4 -0.0437793833
C 5 -0.0524106525
C 6 -0.0524106525
C 7 0.1233643478
H 8 0.0374415730
H 9 0.0271855769
H 10 0.0271855769
H 11 0.0271855769
H 12 0.0271855769
H 13 0.0265475173
H 14 0.0265475173
H 15 0.0265475173
H 16 0.0265475173
H 17 0.1029032073
BOND ANGLES
4 2 3 C3 C3 C3 107.997
2 3 5 C3 C3 C3 108.001
2 3 11 C3 C3 HC 83.996
2 3 12 C3 C3 HC 167.992
7 2 3 C2 C3 C3 126.001
2 3 5 C3 C3 C3 108.001
2 3 11 C3 C3 HC 83.996
2 3 12 C3 C3 HC 167.992
8 2 3 HC C3 C3 171.002
2 3 5 C3 C3 C3 108.001
2 3 11 C3 C3 HC 83.996
2 3 12 C3 C3 HC 167.992
3 2 4 C3 C3 C3 107.997
2 4 6 C3 C3 C3 108.001
2 4 9 C3 C3 HC 167.992
2 4 10 C3 C3 HC 83.996
7 2 4 C2 C3 C3 126.001
2 4 6 C3 C3 C3 108.001
2 4 9 C3 C3 HC 167.992
2 4 10 C3 C3 HC 83.996
8 2 4 HC C3 C3 63.004
2 4 6 C3 C3 C3 108.001
2 4 9 C3 C3 HC 167.992
2 4 10 C3 C3 HC 83.996
3 2 7 C3 C3 C2 126.001
2 7 17 C3 C2 HC 120.002
4 2 7 C3 C3 C2 126.001
2 7 17 C3 C2 HC 120.002
8 2 7 HC C3 C2 62.997
2 7 17 C3 C2 HC 120.002
3 2 8 C3 C3 HC 171.002
4 2 8 C3 C3 HC 63.004
7 2 8 C2 C3 HC 62.997
11 3 5 HC C3 C3 168.003
3 5 6 C3 C3 C3 108.000
3 5 13 C3 C3 HC 84.000
3 5 14 C3 C3 HC 167.999
12 3 5 HC C3 C3 84.007
3 5 6 C3 C3 C3 108.000
3 5 13 C3 C3 HC 84.000
3 5 14 C3 C3 HC 167.999
5 3 11 C3 C3 HC 168.003
12 3 11 HC C3 HC 83.996
5 3 12 C3 C3 HC 84.007
11 3 12 HC C3 HC 83.996
9 4 6 HC C3 C3 84.007
4 6 15 C3 C3 HC 167.999
4 6 16 C3 C3 HC 83.999
10 4 6 HC C3 C3 168.003
4 6 15 C3 C3 HC 167.999
4 6 16 C3 C3 HC 83.999
6 4 9 C3 C3 HC 84.007
10 4 9 HC C3 HC 83.996
6 4 10 C3 C3 HC 168.003
9 4 10 HC C3 HC 83.996
13 5 6 HC C3 C3 167.999
5 6 15 C3 C3 HC 84.001
5 6 16 C3 C3 HC 168.001
14 5 6 HC C3 C3 84.001
5 6 15 C3 C3 HC 84.001
5 6 16 C3 C3 HC 168.001
6 5 13 C3 C3 HC 167.999
14 5 13 HC C3 HC 83.999
6 5 14 C3 C3 HC 84.001
13 5 14 HC C3 HC 83.999
16 6 15 HC C3 HC 84.001
15 6 16 HC C3 HC 84.001
TORSION ANGLES
4 2 3 5 0.026
4 2 3 11 179.974
4 2 3 12 179.974
7 2 3 5 179.974
7 2 3 11 0.026
7 2 3 12 0.026
8 2 3 5 0.026
8 2 3 11 179.974
8 2 3 12 179.974
3 2 4 6 0.026
3 2 4 9 179.974
3 2 4 10 179.974
7 2 4 6 179.974
7 2 4 9 0.026
7 2 4 10 0.026
8 2 4 6 179.974
8 2 4 9 0.026
8 2 4 10 0.026
3 2 7 1 179.974
3 2 7 17 0.026
4 2 7 1 0.026
4 2 7 17 179.974
8 2 7 1 0.026
8 2 7 17 179.974
2 3 5 6 0.026
2 3 5 13 179.974
2 3 5 14 179.974
11 3 5 6 179.974
11 3 5 13 0.026
11 3 5 14 0.026
12 3 5 6 179.974
12 3 5 13 0.026
12 3 5 14 0.026
2 4 6 5 0.026
2 4 6 15 179.974
2 4 6 16 179.974
9 4 6 5 179.974
9 4 6 15 0.026
9 4 6 16 0.026
10 4 6 5 179.974
10 4 6 15 0.026
10 4 6 16 0.026
3 5 6 4 0.026
3 5 6 15 179.974
3 5 6 16 179.974
13 5 6 4 179.974
13 5 6 15 0.026
13 5 6 16 0.026
14 5 6 4 179.974
14 5 6 15 0.026
14 5 6 16 0.026
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