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1,3-Cyclopentanedione
1,3-Cyclopentanedione ID: API-16706
CAS:3859-41-4
Supplier:APIchem

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SMILES:O=C1CCC(=O)C1	ChemMol.com
FORMULA: C5H6O2
MASS: 98.0999
EXACT MASS: 98.0367794
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.5201     0.0000 
   C   3    1.7820     2.5876     0.0000 
   C   4    2.5876     1.7820     0.9999     0.0000 
   C   5    1.7819     1.7820     1.6180     1.6180     0.0000 
   C   6    1.0000     2.5876     1.0000     1.6180     0.9999     0.0000 
   C   7    2.5876     1.0000     1.6180     1.0000     1.0000     1.6180 
   H   8    1.5351     3.1853     0.6200     1.6116     2.0014     1.1202 
   H   9    2.2972     2.8880     0.6199     1.1201     2.1988     1.6116 
   H  10    2.8881     2.2972     1.1202     0.6200     2.1989     2.0014 
   H  11    3.1853     1.5350     1.6116     0.6201     2.0014     2.1989 
   H  12    2.2972     1.5350     2.1989     2.0014     0.6201     1.6116 
   H  13    1.5351     2.2972     2.0014     2.1989     0.6200     1.1202 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    2.1989     0.0000 
   H   9    2.0013     0.8297     0.0000 
   H  10    1.6116     1.6169     0.8704     0.0000 
   H  11    1.1202     2.2129     1.6169     0.8297     0.0000 
   H  12    1.1202     2.6163     2.7508     2.6162     2.2380     0.0000 
   H  13    1.6116     2.2380     2.6162     2.7508     2.6162     0.8297 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
   O   1   -0.2969542035
   O   2   -0.2969542035
   C   3    0.0129186820
   C   4    0.0129186820
   C   5    0.0643393439
   C   6    0.1408317812
   C   7    0.1408317812
   H   8    0.0345708299
   H   9    0.0345708299
   H  10    0.0345708299
   H  11    0.0345708299
   H  12    0.0418924087
   H  13    0.0418924087


BOND ANGLES
   4    3    6   C3   C3   C2    108.000
   4    3    8   C3   C3   HC    167.999
   4    3    9   C3   C3   HC     84.000
   6    3    8   C2   C3   HC     84.001
   6    3    9   C2   C3   HC    167.999
   8    3    9   HC   C3   HC     83.999
   3    4    7   C3   C3   C2    108.001
   3    4   10   C3   C3   HC     84.007
   3    4   11   C3   C3   HC    168.003
   7    4   10   C2   C3   HC    167.992
   7    4   11   C2   C3   HC     83.996
  10    4   11   HC   C3   HC     83.996
   6    5    7   C2   C3   C2    108.001
   6    5   12   C2   C3   HC    168.003
   6    5   13   C2   C3   HC     84.007
   7    5   12   C2   C3   HC     83.996
   7    5   13   C2   C3   HC    167.992
  12    5   13   HC   C3   HC     83.996
   1    6    3   O2   C2   C3    126.001
   1    6    5   O2   C2   C3    125.999
   3    6    5   C3   C2   C3    108.000
   2    7    4   O2   C2   C3    126.001
   2    7    5   O2   C2   C3    126.001
   4    7    5   C3   C2   C3    107.997


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