PM7 Accuracy

2-n-butyl-2-methylhexanenitrile    575 2-n-Butyl-2-methylhexanenitrile

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    #  Species Formula
   565 n-Nonyl cyanideC10H19N
   566 2,6-Dimethyl quinolineC11H11N
   567 2,7-Dimethyl quinolineC11H11N
   568 1-Adamantyl cyanideC11H15N
   569 1-Adamantyl isocyanideC11H15N
   570 2-Methyl-6-t-butylanilineC11H17N
   571 n-UndecanenitrileC11H21N
   572 CarbazoleC12H9N
   573 2-BiphenylamineC12H11N
   574 BiphenylamineC12H11N
   575 2-n-Butyl-2-methylhexanenitrile C12H23N
   576 6,7-BenzoquinolineC13H9N
   577 a-BenzoquinolineC13H9N
   578 AcridineC13H9N
   579 Benzo[f]quinolineC13H9N
   580 PhenanthridineC13H9N
   581 N-MethylcarbazoleC13H11N
   582 1,2,3,4-Tetrahydro-N-methylcarbazoleC13H15N
   583 9-Ethyl-9H-carbazoleC14H13N
   584 TetradecanenitrileC14H27N
   585 DioctylamineC16H35N


DHf: -31.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2-n-Butyl-2-methylhexanenitrile
 H=-31.84 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52832275  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53550384  1  110.5254359  1    0.0000000  0     2     1     0
  C     1.53211141  1  110.5828819  1 -179.4988011  1     3     2     1
  C     1.54256299  1  114.6394067  1  171.9213837  1     4     3     2
  C     1.56087918  1  110.8351272  1   55.7345969  1     5     4     3
  C     1.44278636  1  113.4238758  1  -79.7096418  1     6     5     4
  N     1.15749000  1  146.2210489  1  178.9937001  1     7     5     6
  C     1.53136063  1  111.0931137  1 -122.4202706  1     5     4     6
  C     1.55263415  1  109.1608163  1 -121.2548141  1     5     4     9
  C     1.53358623  1  113.9315116  1   57.1004388  1    10     5     4
  C     1.53573238  1  110.4138388  1  175.0496837  1    11    10     5
  C     1.52858734  1  110.7293257  1  179.3684607  1    12    11    10
  H     1.09624161  1  111.4717109  1  -59.9327689  1     1     2     3
  H     1.09628152  1  111.4405435  1  119.8147372  1     1     2    14
  H     1.09515147  1  111.3631043  1  120.0930064  1     1     2    15
  H     1.10611593  1  110.0884217  1  121.7799464  1     2     1     3
  H     1.10629652  1  109.9460844  1  116.4797979  1     2     1    17
  H     1.10615171  1  109.3991585  1 -122.0981277  1     3     2     4
  H     1.10654470  1  109.7382120  1 -115.7495654  1     3     2    19
  H     1.10699058  1  109.3201743  1  123.4069930  1     4     3     5
  H     1.10905767  1  108.7824914  1  114.7885932  1     4     3    21
  H     1.11598354  1  109.0469901  1  123.3084280  1     6     5     7
  H     1.11757766  1  109.2888292  1  114.7507081  1     6     5    23
  H     1.09546195  1  111.6848291  1 -179.8669855  1     9     5     4
  H     1.09597446  1  111.5029151  1  120.2254644  1     9     5    25
  H     1.09748818  1  111.9381608  1  119.3592862  1     9     5    26
  H     1.10754384  1  109.0681926  1  121.9731957  1    10     5    11
  H     1.10666704  1  109.4720742  1  115.6004258  1    10     5    28
  H     1.10624923  1  110.4546584  1 -121.4525153  1    11    10    12
  H     1.10584272  1  110.5529413  1 -117.0942033  1    11    10    30
  H     1.10645977  1  110.0731562  1  121.7043954  1    12    11    13
  H     1.10611909  1  110.1051633  1  116.4837954  1    12    11    32
  H     1.09580550  1  111.4770342  1   59.8543716  1    13    12    11
  H     1.09573551  1  111.5061100  1 -120.1591031  1    13    12    34
  H     1.09557803  1  111.2741734  1 -119.9458066  1    13    12    35