PM7 Accuracy

t-butylnitrile    499 t-Butylnitrile

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    #  Species Formula
   489 2-ButylamineC4H11N
   490 2-Methyl-1-propylamineC4H11N
   491 N-ButylamineC4H11N
   492 t-ButylamineC4H11N
   493 Pyridine (Geo)C5H5N
   494 PyridineC5H5N
   495 N-Methyl pyrroleC5H7N
   496 1,2,3,6-TetrahydropyridineC5H9N
   497 2-CyanobutaneC5H9N
   498 Butyl cyanideC5H9N
   499 t-Butylnitrile C5H9N
   500 CyclopentylamineC5H11N
   501 PiperidineC5H11N
   502 N-Methyl-n-butylamineC5H13N
   503 1-CyclopentenecarbonitrileC6H7N
   504 2-CyclopentenecarbonitrileC6H7N
   505 2-Methyl pyridineC6H7N
   506 3-Methyl pyridineC6H7N
   507 4-Methyl pyridineC6H7N
   508 AnilineC6H7N
   509 2,5-Dimethyl-1H-pyrroleC6H9N


DHf: -0.8 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
t-Butylnitrile
 H=-0.79 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53663926  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53621218  1  110.3593849  1    0.0000000  0     1     2     0
  C     1.53678852  1  110.2678494  1  122.0785525  1     1     2     3
  C     1.46125485  1  108.5876242  1  118.8700111  1     1     2     4
  N     1.15632699  1  143.3369720  1  179.8736750  1     5     2     1
  H     1.09688169  1  111.6340414  1   58.6021188  1     2     1     3
  H     1.09687185  1  111.6272336  1  120.2463434  1     2     1     7
  H     1.09622739  1  111.0605568  1  119.8758903  1     2     1     8
  H     1.09687598  1  111.6369258  1 -178.8361303  1     3     1     2
  H     1.09689722  1  111.6408795  1  120.2481531  1     3     1    10
  H     1.09627686  1  111.0404524  1  119.8691220  1     3     1    11
  H     1.09684140  1  111.6350348  1   58.6709888  1     4     1     2
  H     1.09682820  1  111.6269133  1  120.2415674  1     4     1    13
  H     1.09619454  1  111.0573405  1  119.8799929  1     4     1    14