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2-Cyclopentenone
2-Cyclopentenone ID: API-42863
CAS:930-30-3
Supplier:APIchem

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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
              ------------------------------------------------------------------
   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
              ------------------------------------------------------------------
   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
   3    2    4   C3   C3   C2    108.001
   3    2    7   C3   C3   HC    168.003
   3    2    8   C3   C3   HC     84.007
   4    2    7   C2   C3   HC     83.996
   4    2    8   C2   C3   HC    167.992
   7    2    8   HC   C3   HC     83.996
   2    3    5   C3   C3   C2    108.000
   2    3    9   C3   C3   HC     84.000
   2    3   10   C3   C3   HC    167.999
   5    3    9   C2   C3   HC    167.999
   5    3   10   C2   C3   HC     84.001
   9    3   10   HC   C3   HC     83.999
   1    4    2   O2   C2   C3    126.001
   1    4    6   O2   C2   C2    126.001
   2    4    6   C3   C2   C2    107.997
   3    5    6   C3   C2   C2    108.000
   3    5   11   C3   C2   HC    125.997
   6    5   11   C2   C2   HC    126.002
   4    6    5   C2   C2   C2    108.001
   4    6   12   C2   C2   HC    125.999
   5    6   12   C2   C2   HC    126.000


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