Sign In Join Free

Products Information

3-Oxobutanenitrile
3-Oxobutanenitrile ID: API-45805
CAS:2469-99-0
Supplier:APIchem

Get a quote


SMILES:O=C(CC#N)C	ChemMol.com
FORMULA: C4H5NO
MASS: 83.0886
EXACT MASS: 83.0371138
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6458     0.0000 
   C   3    1.7320     2.0000     0.0000 
   C   4    1.0000     2.6458     1.0000     0.0000 
   C   5    1.7320     3.6055     1.7320     1.0000     0.0000 
   C   6    2.0000     1.0000     1.0001     1.7321     2.6458     0.0000 
   H   7    2.3452     1.9884     0.6201     1.5968     2.1829     1.0813 
   H   8    2.0296     2.5913     0.6200     1.0813     1.4156     1.5968 
   H   9    2.1114     3.5086     1.5200     1.1766     0.6200     2.5121 
   H  10    2.2900     4.2100     2.2900     1.6199     0.6200     3.2380 
   H  11    1.5200     3.8024     2.1114     1.1766     0.6200     2.9083 

              H   7      H   8      H   9      H  10      H  11
              -------------------------------------------------------
   H   7    0.0000 
   H   8    0.7971     0.0000 
   H   9    1.8217     1.0254     0.0000 
   H  10    2.6726     1.8777     0.8768     0.0000 
   H  11    2.6421     1.9300     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.2966360117
   N   2   -0.1961309282
   C   3    0.0927420602
   C   4    0.1439680460
   C   5   -0.0050437816
   C   6    0.0701119359
   H   7    0.0495800121
   H   8    0.0495800121
   H   9    0.0306095517
   H  10    0.0306095517
   H  11    0.0306095517


BOND ANGLES
   4    3    6   C2   C3   C1    120.001
   4    3    7   C2   C3   HC    160.003
   4    3    8   C2   C3   HC     80.006
   6    3    7   C1   C3   HC     79.996
   6    3    8   C1   C3   HC    159.993
   7    3    8   HC   C3   HC     79.997
   1    4    3   O2   C2   C3    120.001
   1    4    5   O2   C2   C3    120.001
   3    4    5   C3   C2   C3    119.999
   4    5    9   C2   C3   HC     89.999
   4    5   10   C2   C3   HC    179.974
   4    5   11   C2   C3   HC     90.001
   9    5   10   HC   C3   HC     90.000
   9    5   11   HC   C3   HC    179.974
  10    5   11   HC   C3   HC     90.000
   2    6    3   N1   C1   C3    179.974


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