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1,4-Pentadien-3-ol
1,4-Pentadien-3-ol ID: API-42804
CAS:922-65-6
Supplier:APIchem

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SMILES:OC(C=C)C=C	ChemMol.com
FORMULA: C5H8O
MASS: 84.1164
EXACT MASS: 84.0575149
INTERATOMIC DISTANCES

              O   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   C   2    1.0001     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    1.7321     1.0000     1.7320     0.0000 
   C   5    2.6458     1.7320     1.0000     2.0000     0.0000 
   C   6    2.0000     1.7321     2.6458     1.0001     3.0000     0.0000 
   H   7    0.8744     0.6200     0.8743     1.6200     1.8396     2.2901 
   H   8    1.8397     1.4158     0.6200     2.2901     1.4158     3.1408 
   H   9    2.2901     1.4158     1.8397     0.6200     1.7732     1.4158 
   H  10    0.6200     1.4158     2.2901     1.8397     3.1408     1.7732 
   H  11    3.1408     2.2900     1.4157     2.6199     0.6200     3.6200 
   H  12    2.8292     1.8396     1.4158     1.7732     0.6200     2.7431 
   H  13    2.6200     2.2901     3.1408     1.4158     3.3533     0.6200 
   H  14    1.7732     1.8397     2.8292     1.4158     3.3533     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    1.0000     0.0000 
   H   9    2.0033     2.4522     0.0000 
   H  10    1.4674     2.4522     2.4522     0.0000 
   H  11    2.2900     1.6199     2.3715     3.6739     0.0000 
   H  12    2.1301     1.9436     1.3800     3.2380     1.0739     0.0000 
   H  13    2.8736     3.6739     1.6200     2.3716     3.9665     3.0000 
   H  14    2.2901     3.2380     1.9436     1.3800     3.9665     3.1864 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3837308248
   C   2    0.0910716528
   C   3   -0.0591835311
   C   4   -0.0591835311
   C   5   -0.0999217801
   C   6   -0.0999217801
   H   7    0.0682075343
   H   8    0.0594853061
   H   9    0.0594853061
   H  10    0.2106403695
   H  11    0.0532628196
   H  12    0.0532628196
   H  13    0.0532628196
   H  14    0.0532628196


BOND ANGLES
   2    1   10   C3   O3   HO    120.000
   1    2    3   O3   C3   C2    120.001
   1    2    4   O3   C3   C2    119.998
   1    2    7   O3   C3   HC     60.002
   3    2    4   C2   C3   C2    120.001
   3    2    7   C2   C3   HC     59.999
   4    2    7   C2   C3   HC    179.974
   2    3    5   C3   C2   C2    119.999
   2    3    8   C3   C2   HC    120.001
   5    3    8   C2   C2   HC    120.001
   2    4    6   C3   C2   C2    119.998
   2    4    9   C3   C2   HC    120.002
   6    4    9   C2   C2   HC    120.000
   3    5   11   C2   C2   HC    119.998
   3    5   12   C2   C2   HC    120.001
  11    5   12   HC   C2   HC    120.002
   4    6   13   C2   C2   HC    119.998
   4    6   14   C2   C2   HC    120.000
  13    6   14   HC   C2   HC    120.002


TORSION ANGLES
  10    1    2    3    179.974
  10    1    2    4      0.026
  10    1    2    7    179.974
   1    2    3    5    179.974
   1    2    3    8      0.026
   4    2    3    5      0.026
   4    2    3    8    179.974
   7    2    3    5    179.974
   7    2    3    8      0.026
   1    2    4    6      0.026
   1    2    4    9    179.974
   3    2    4    6    179.974
   3    2    4    9      0.026
   7    2    4    6    180.000
   7    2    4    9    180.000
   2    3    5   11    179.974
   2    3    5   12      0.026
   8    3    5   11      0.026
   8    3    5   12    179.974
   2    4    6   13    179.974
   2    4    6   14      0.026
   9    4    6   13      0.026
   9    4    6   14    179.974