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cis-Cyclohexane-1,4-diol
cis-Cyclohexane-1,4-diol ID: API-42880
CAS:931-71-5
Supplier:APIchem

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SMILES:OC1CCC(O)CC1	ChemMol.com
FORMULA: C6H12O2
MASS: 116.1583
EXACT MASS: 116.0837296
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    4.0000     0.0000 
   C   3    1.0000     3.0000     0.0000 
   C   4    3.0000     1.0000     2.0000     0.0000 
   C   5    1.7320     2.6457     1.0000     1.7320     0.0000 
   C   6    1.7320     2.6457     1.0000     1.7320     1.7320     0.0000 
   C   7    2.6457     1.7320     1.7320     1.0000     1.0000     2.0000 
   C   8    2.6457     1.7320     1.7320     1.0000     2.0000     1.0000 
   H   9    3.3533     0.8743     2.3716     0.6201     2.2901     1.8397 
   H  10    0.8743     3.3533     0.6201     2.3716     1.6200     0.8743 
   H  11    1.4155     3.2657     1.0812     2.3451     0.6200     2.0294 
   H  12    2.1829     2.8113     1.5968     2.0295     0.6200     2.3451 
   H  13    2.1829     2.8113     1.5968     2.0295     2.3451     0.6200 
   H  14    1.4156     3.2657     1.0813     2.3451     2.0295     0.6200 
   H  15    2.8113     2.1829     2.0295     1.5968     1.0812     2.5068 
   H  16    3.2657     1.4155     2.3451     1.0812     1.5967     2.5067 
   H  17    3.2657     1.4156     2.3451     1.0813     2.5068     1.5967 
   H  18    2.8113     2.1829     2.0295     1.5968     2.5068     1.0812 
   H  19    0.6201     4.3433     1.4158     3.3533     2.2901     1.8397 
   H  20    4.3433     0.6200     3.3533     1.4158     2.8292     3.1407 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   H   9    1.6200     0.8743     0.0000 
   H  10    2.2901     1.8397     2.6200     0.0000 
   H  11    1.5967     2.5067     2.8867     1.6309     0.0000 
   H  12    1.0812     2.5068     2.6367     2.2129     0.7971     0.0000 
   H  13    2.5068     1.0812     1.9444     1.3134     2.6462     2.9532 
   H  14    2.5068     1.5967     2.4530     0.5869     2.1561     2.6463 
   H  15    0.6200     2.3451     2.2129     2.6367     1.5278     0.7846 
   H  16    0.6200     2.0294     1.6309     2.8867     2.1652     1.5278 
   H  17    2.0295     0.6200     0.5869     2.4530     3.0556     2.9499 
   H  18    2.3451     0.6200     1.3134     1.9444     2.9498     3.0556 
   H  19    3.1408     2.8292     3.6200     1.0000     2.0285     2.7807 
   H  20    1.8397     2.2900     1.4674     3.7759     3.4355     2.8610 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    3.0556     2.9499     0.0000 
   H  16    2.9498     3.0556     0.7971     0.0000 
   H  17    1.5278     2.1652     2.6463     2.1561     0.0000 
   H  18    0.7846     1.5278     2.9532     2.6462     0.7971     0.0000 
   H  19    2.1355     1.3414     3.3700     3.7574     3.4355     2.8610 
   H  20    3.3700     3.7574     2.1356     1.3414     2.0285     2.7806 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    4.7432     0.0000 



ATOMIC CHARGES
   O   1   -0.3917840329
   O   2   -0.3917840329
   C   3    0.0554184097
   C   4    0.0554184097
   C   5   -0.0245236513
   C   6   -0.0245236513
   C   7   -0.0245236513
   C   8   -0.0245236513
   H   9    0.0593070787
   H  10    0.0593070787
   H  11    0.0290824335
   H  12    0.0290824335
   H  13    0.0290824335
   H  14    0.0290824335
   H  15    0.0290824335
   H  16    0.0290824335
   H  17    0.0290824335
   H  18    0.0290824335
   H  19    0.2097761132
   H  20    0.2097761132


BOND ANGLES
   3    1   19   C3   O3   HO    119.997
   4    2   20   C3   O3   HO    120.002
   1    3    5   O3   C3   C3    120.001
   1    3    6   O3   C3   C3    120.001
   1    3   10   O3   C3   HC     60.003
   5    3    6   C3   C3   C3    119.999
   5    3   10   C3   C3   HC    179.974
   6    3   10   C3   C3   HC     59.998
   2    4    7   O3   C3   C3    120.001
   2    4    8   O3   C3   C3    120.001
   2    4    9   O3   C3   HC     60.003
   7    4    8   C3   C3   C3    119.999
   7    4    9   C3   C3   HC    179.974
   8    4    9   C3   C3   HC     59.998
   3    5    7   C3   C3   C3    120.001
   3    5   11   C3   C3   HC     79.995
   3    5   12   C3   C3   HC    160.002
   7    5   11   C3   C3   HC    160.004
   7    5   12   C3   C3   HC     79.997
  11    5   12   HC   C3   HC     80.007
   3    6    8   C3   C3   C3    120.001
   3    6   13   C3   C3   HC    160.002
   3    6   14   C3   C3   HC     80.004
   8    6   13   C3   C3   HC     79.997
   8    6   14   C3   C3   HC    159.996
  13    6   14   HC   C3   HC     79.999
   4    7    5   C3   C3   C3    120.001
   4    7   15   C3   C3   HC    160.002
   4    7   16   C3   C3   HC     79.995
   5    7   15   C3   C3   HC     79.997
   5    7   16   C3   C3   HC    160.004
  15    7   16   HC   C3   HC     80.007
   4    8    6   C3   C3   C3    120.001
   4    8   17   C3   C3   HC     80.004
   4    8   18   C3   C3   HC    160.002
   6    8   17   C3   C3   HC    159.996
   6    8   18   C3   C3   HC     79.997
  17    8   18   HC   C3   HC     79.999


TORSION ANGLES
  19    1    3    5    179.974
  19    1    3    6      0.026
  19    1    3   10      0.026
  20    2    4    7      0.026
  20    2    4    8    179.974
  20    2    4    9    179.974
   1    3    5    7    179.974
   1    3    5   11      0.026
   1    3    5   12      0.026
   6    3    5    7      0.026
   6    3    5   11    179.974
   6    3    5   12    179.974
  10    3    5    7      0.026
  10    3    5   11    179.974
  10    3    5   12    179.974
   1    3    6    8    179.974
   1    3    6   13      0.026
   1    3    6   14      0.026
   5    3    6    8      0.026
   5    3    6   13    179.974
   5    3    6   14    179.974
  10    3    6    8    179.974
  10    3    6   13      0.026
  10    3    6   14      0.026
   2    4    7    5    179.974
   2    4    7   15      0.026
   2    4    7   16      0.026
   8    4    7    5      0.026
   8    4    7   15    179.974
   8    4    7   16    179.974
   9    4    7    5      0.026
   9    4    7   15    179.974
   9    4    7   16    179.974
   2    4    8    6    179.974
   2    4    8   17      0.026
   2    4    8   18      0.026
   7    4    8    6      0.026
   7    4    8   17    179.974
   7    4    8   18    179.974
   9    4    8    6    179.974
   9    4    8   17      0.026
   9    4    8   18      0.026
   3    5    7    4      0.026
   3    5    7   15    179.974
   3    5    7   16    179.974
  11    5    7    4    179.974
  11    5    7   15      0.026
  11    5    7   16      0.026
  12    5    7    4    179.974
  12    5    7   15      0.026
  12    5    7   16      0.026
   3    6    8    4      0.026
   3    6    8   17    179.974
   3    6    8   18    179.974
  13    6    8    4    179.974
  13    6    8   17      0.026
  13    6    8   18      0.026
  14    6    8    4    179.974
  14    6    8   17      0.026
  14    6    8   18      0.026


CHIRAL ATOMS
  14    6    8   18      0.026
  14    6    8   18      0.026