PM7 Accuracy

isobutane nitrile    487 Isobutane nitrile

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    #  Species Formula
   477 n-PropylamineC3H9N
   478 TrimethylamineC3H9N
   479 Trimethyamine-Borane adductH12BC3N
   480 Trimethylborane-Ammonia adductH12BC3N
   481 (E)-2-ButenenitrileC4H5N
   482 (Z)-2-ButenenitrileC4H5N
   483 3-ButenenitrileC4H5N
   484 Pyrrole (Geo)C4H5N
   485 PyrroleC4H5N
   486 ButanenitrileC4H7N
   487 Isobutane nitrile C4H7N
   488 PyrrolidineC4H9N
   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


DHf: 5.6 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  
 PM7
Isobutane nitrile
 H=5.6 HR=G3-99
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53340725  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53316983  1  111.2869929  1    0.0000000  0     2     1     0
  C     1.45379140  1  109.4847674  1  121.2994601  1     2     1     3
  N     1.15655127  1  143.9125240  1 -179.7351501  1     4     1     2
  H     1.09725235  1  111.6085408  1  179.8648703  1     1     2     3
  H     1.09738751  1  111.7533247  1  120.2283449  1     1     2     6
  H     1.09668992  1  111.0788936  1  119.8221380  1     1     2     7
  H     1.12786253  1  108.7676492  1  118.7981146  1     2     1     4
  H     1.09742293  1  111.7428964  1   59.8327735  1     3     2     1
  H     1.09727391  1  111.6082680  1  120.1922295  1     3     2    10
  H     1.09665019  1  111.0711933  1  119.9742950  1     3     2    11