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2-methylpropanenitrile
2-methylpropanenitrile ID: AN-23961
CAS:78-82-0
Supplier:AN PharmaTech Co Ltd

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SMILES:N#CC(C)C	6559
FORMULA: C4H7N
MASS: 69.1051
EXACT MASS: 69.0578492
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      H   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.0000     0.0000 
   C   3    2.6458     1.0000     0.0000 
   C   4    2.6458     1.0000     1.7320     0.0000 
   C   5    1.0001     1.0000     1.7320     1.7320     0.0000 
   H   6    1.7733     0.6200     0.8743     1.6200     0.8743     0.0000 
   H   7    2.2884     1.1766     0.6200     2.1114     1.5200     0.6949 
   H   8    3.1408     1.6199     0.6200     2.2900     2.2900     1.4157 
   H   9    3.0874     1.1766     0.6200     1.5200     2.1114     1.3470 
   H  10    3.0875     1.1766     1.5200     0.6200     2.1114     1.7346 
   H  11    3.1408     1.6200     2.2901     0.6200     2.2901     2.2400 
   H  12    2.2884     1.1766     2.1114     0.6200     1.5200     1.7346 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    0.8768     0.0000 
   H   9    1.2399     0.8768     0.0000 
   H  10    2.0379     1.9721     1.1121     0.0000 
   H  11    2.7145     2.8059     1.9721     0.8768     0.0000 
   H  12    2.3520     2.7144     2.0379     1.2400     0.8768     0.0000 




ATOMIC CHARGES
   N   1   -0.1962949864
   C   2    0.0405713491
   C   3   -0.0497901908
   C   4   -0.0497901908
   C   5    0.0653268849
   H   6    0.0448094946
   H   7    0.0241946066
   H   8    0.0241946066
   H   9    0.0241946066
   H  10    0.0241946066
   H  11    0.0241946066
   H  12    0.0241946066


BOND ANGLES
   3    2    4   C3   C3   C3    120.001
   3    2    5   C3   C3   C1    119.999
   3    2    6   C3   C3   HC     59.999
   4    2    5   C3   C3   C1    120.001
   4    2    6   C3   C3   HC    179.974
   5    2    6   C1   C3   HC     59.999
   2    3    7   C3   C3   HC     89.999
   2    3    8   C3   C3   HC    179.974
   2    3    9   C3   C3   HC     90.001
   7    3    8   HC   C3   HC     90.000
   7    3    9   HC   C3   HC    179.974
   8    3    9   HC   C3   HC     90.000
   2    4   10   C3   C3   HC     90.000
   2    4   11   C3   C3   HC    179.974
   2    4   12   C3   C3   HC     90.000
  10    4   11   HC   C3   HC     90.000
  10    4   12   HC   C3   HC    179.974
  11    4   12   HC   C3   HC     90.000
   1    5    2   N1   C1   C3    179.974


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