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2-Cyclohexen-1-one
2-Cyclohexen-1-one ID: API-42869
CAS:930-68-7
Supplier:APIchem

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SMILES:O=C1CCCC=C1	ChemMol.com
FORMULA: C6H8O
MASS: 96.1271
EXACT MASS: 96.0575149
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    2.6457     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    3.0000     1.0000     1.7320     0.0000 
   C   5    1.0000     1.7320     1.0000     2.0000     0.0000 
   C   6    2.6457     1.7320     2.0000     1.0000     1.7320     0.0000 
   C   7    1.7320     2.0000     1.7320     1.7320     1.0000     1.0000 
   H   8    3.2657     0.6200     1.5967     1.0813     2.3451     2.0295 
   H   9    2.8113     0.6200     1.0812     1.5968     2.0295     2.3451 
   H  10    2.1829     1.0812     0.6200     2.0295     1.5968     2.5068 
   H  11    1.4156     1.5967     0.6200     2.3451     1.0813     2.5068 
   H  12    3.4978     1.5967     2.3451     0.6200     2.5069     1.0813 
   H  13    3.4978     1.0812     2.0296     0.6201     2.5069     1.5968 
   H  14    3.1407     2.2900     2.6199     1.4157     2.2900     0.6200 
   H  15    1.8396     2.6199     2.2900     2.2900     1.4157     1.4158 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.5068     0.0000 
   H   9    2.5068     0.7971     0.0000 
   H  10    2.3451     1.5278     0.7846     0.0000 
   H  11    2.0295     2.1652     1.5278     0.7971     0.0000 
   H  12    2.0296     1.5278     2.1652     2.6463     2.9532     0.0000 
   H  13    2.3452     0.7847     1.5278     2.1561     2.6463     0.7971 
   H  14    1.4158     2.4959     2.9096     3.1204     3.1205     1.2046 
   H  15    0.6200     3.1205     3.1204     2.9096     2.4959     2.4960 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.9203     0.0000 
   H  15    2.9097     1.6200     0.0000 



ATOMIC CHARGES
   O   1   -0.2926915794
   C   2   -0.0426072934
   C   3    0.0101349503
   C   4   -0.0339696214
   C   5    0.1558073896
   C   6   -0.0807092531
   C   7   -0.0231439988
   H   8    0.0272310108
   H   9    0.0272310108
   H  10    0.0344970819
   H  11    0.0344970819
   H  12    0.0307531128
   H  13    0.0307531128
   H  14    0.0573072849
   H  15    0.0649097102


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2    8   C3   C3   HC    159.996
   3    2    9   C3   C3   HC     79.997
   4    2    8   C3   C3   HC     80.004
   4    2    9   C3   C3   HC    160.002
   8    2    9   HC   C3   HC     79.999
   2    3    5   C3   C3   C2    120.001
   2    3   10   C3   C3   HC     79.997
   2    3   11   C3   C3   HC    159.996
   5    3   10   C2   C3   HC    160.002
   5    3   11   C2   C3   HC     80.004
  10    3   11   HC   C3   HC     79.999
   2    4    6   C3   C3   C2    119.999
   2    4   12   C3   C3   HC    159.996
   2    4   13   C3   C3   HC     79.999
   6    4   12   C2   C3   HC     80.006
   6    4   13   C2   C3   HC    160.003
  12    4   13   HC   C3   HC     79.997
   1    5    3   O2   C2   C3    120.001
   1    5    7   O2   C2   C2    120.001
   3    5    7   C3   C2   C2    119.999
   4    6    7   C3   C2   C2    120.001
   4    6   14   C3   C2   HC    119.998
   7    6   14   C2   C2   HC    120.002
   5    7    6   C2   C2   C2    120.001
   5    7   15   C2   C2   HC    119.998
   6    7   15   C2   C2   HC    120.002


TORSION ANGLES
   4    2    3    5      0.026
   4    2    3   10    179.974
   4    2    3   11    179.974
   8    2    3    5    179.974
   8    2    3   10      0.026
   8    2    3   11      0.026
   9    2    3    5    179.974
   9    2    3   10      0.026
   9    2    3   11      0.026
   3    2    4    6      0.026
   3    2    4   12    179.974
   3    2    4   13    179.974
   8    2    4    6    179.974
   8    2    4   12      0.026
   8    2    4   13      0.026
   9    2    4    6    179.974
   9    2    4   12      0.026
   9    2    4   13      0.026
   2    3    5    1    179.974
   2    3    5    7      0.026
  10    3    5    1      0.026
  10    3    5    7    179.974
  11    3    5    1      0.026
  11    3    5    7    179.974
   2    4    6    7      0.026
   2    4    6   14    179.974
  12    4    6    7    179.974
  12    4    6   14      0.026
  13    4    6    7    179.974
  13    4    6   14      0.026
   1    5    7    6    179.974
   1    5    7   15      0.026
   3    5    7    6      0.026
   3    5    7   15    179.974
   4    6    7    5      0.026
   4    6    7   15    179.974
  14    6    7    5    179.974
  14    6    7   15      0.026