PM7 Accuracy

(e)-2-butenenitrile    481 (E)-2-Butenenitrile

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    #  Species Formula
   471 AcrylonitrileC3H3N
   472 Acrylonitrile (Geo)C3H3N
   473 Ethyl cyanideC3H5N
   474 CyclopropylamineC3H7N
   475 IsopropylamineC3H9N
   476 Trimethylamine (Geo)C3H9N
   477 n-PropylamineC3H9N
   478 TrimethylamineC3H9N
   479 Trimethyamine-Borane adductH12BC3N
   480 Trimethylborane-Ammonia adductH12BC3N
   481 (E)-2-Butenenitrile C4H5N
   482 (Z)-2-ButenenitrileC4H5N
   483 3-ButenenitrileC4H5N
   484 Pyrrole (Geo)C4H5N
   485 PyrroleC4H5N
   486 ButanenitrileC4H7N
   487 Isobutane nitrileC4H7N
   488 PyrrolidineC4H9N
   489 2-ButylamineC4H11N
   490 2-Methyl-1-propylamineC4H11N
   491 N-ButylamineC4H11N


DHf: 33.6 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
(E)-2-Butenenitrile
 H=33.63 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.48432513  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.41432449  1  152.2712969  1    0.0000000  0     2     1     0
  N     1.15840888  1  152.7204049  1 -179.9986706  1     3     2     1
  C     1.34190196  1  122.4981006  1   -0.0005567  1     2     1     3
  H     1.10220611  1  111.7297820  1   59.7197507  1     1     2     3
  H     1.10224448  1  111.7330720  1 -119.2795812  1     1     2     6
  H     1.09311200  1  115.8301616  1 -179.9995709  1     2     1     5
  H     1.09520884  1  122.4373973  1   -0.0007159  1     5     2     1
  H     1.09931630  1  112.6663106  1 -120.3484575  1     1     2     7