SMILES:O(CC)C(=O)C=O	ChemMol.com

FORMULA: C4H6O3
MASS: 102.0886
EXACT MASS: 102.0316941
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    2.6458     2.0000     0.0000 
   C   4    1.0000     2.0000     3.4641     0.0000 
   C   5    1.7320     3.0000     4.3589     1.0000     0.0000 
   C   6    1.0001     1.0000     1.7320     1.7321     2.6458     0.0000 
   C   7    1.7321     1.7320     1.0000     2.6458     3.4641     1.0000 
   H   8    1.5967     2.1944     3.8917     0.6199     1.0812     2.1829 
   H   9    1.0812     1.4332     3.1021     0.6200     1.5968     1.4155 
   H  10    1.5200     3.0634     4.1517     1.1766     0.6200     2.5121 
   H  11    2.2900     3.6200     4.9339     1.6199     0.6200     3.2380 
   H  12    2.1114     3.0634     4.6402     1.1766     0.6200     2.9083 
   H  13    1.8397     2.2901     1.4158     2.8292     3.5191     1.4158 

              C   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   H   8    3.1512     0.0000 
   H   9    2.4059     0.7971     0.0000 
   H  10    3.1995     1.5200     1.7880     0.0000 
   H  11    4.0130     1.6309     2.2128     0.8768     0.0000 
   H  12    3.8121     0.8924     1.6344     1.2399     0.8768     0.0000 
   H  13    0.6200     3.3946     2.7169     3.1552     4.0130     3.9474 

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



ATOMIC CHARGES
   O   1   -0.4596455684
   O   2   -0.2420223814
   O   3   -0.2887978720
   C   4    0.0900677257
   C   5   -0.0305765061
   C   6    0.3717363348
   C   7    0.2265623054
   H   8    0.0694573256
   H   9    0.0694573256
   H  10    0.0262270945
   H  11    0.0262270945
   H  12    0.0262270945
   H  13    0.1150800272


BOND ANGLES
   6    1    4   C2   O3   C3    120.001
   1    4    5   O3   C3   C3    119.999
   1    4    8   O3   C3   HC    160.002
   1    4    9   O3   C3   HC     79.993
   4    1    6   C3   O3   C2    120.001
   1    6    7   O3   C2   C2    120.001
   8    4    5   HC   C3   C3     80.000
   4    5   10   C3   C3   HC     89.999
   4    5   11   C3   C3   HC    179.974
   4    5   12   C3   C3   HC     90.001
   9    4    5   HC   C3   C3    160.009
   4    5   10   C3   C3   HC     89.999
   4    5   11   C3   C3   HC    179.974
   4    5   12   C3   C3   HC     90.001
   5    4    8   C3   C3   HC     80.000
   9    4    8   HC   C3   HC     80.009
   5    4    9   C3   C3   HC    160.009
   8    4    9   HC   C3   HC     80.009
  11    5   10   HC   C3   HC     90.000
  12    5   10   HC   C3   HC    179.974
  10    5   11   HC   C3   HC     90.000
  12    5   11   HC   C3   HC     90.000
  10    5   12   HC   C3   HC    179.974
  11    5   12   HC   C3   HC     90.000


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