PM7 Accuracy

butanenitrile    486 Butanenitrile

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    #  Species Formula
   476 Trimethylamine (Geo)C3H9N
   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 Butanenitrile C4H7N
   487 Isobutane nitrileC4H7N
   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


DHf: 7.4 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
Butanenitrile
 H=7.45 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52593370  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53894232  1  110.6270661  1    0.0000000  0     2     1     0
  C     1.44396330  1  110.6365832  1  179.7852401  1     3     2     1
  N     1.15687879  1  144.3576943  1  179.9765666  1     4     2     3
  H     1.09624387  1  111.8656712  1  -60.2648838  1     1     2     3
  H     1.09623904  1  111.8529553  1  120.7919061  1     1     2     6
  H     1.09758252  1  111.0199668  1  119.5966279  1     1     2     7
  H     1.10832829  1  110.1208368  1  121.9059057  1     2     1     3
  H     1.10821859  1  110.1342305  1  116.2138363  1     2     1     9
  H     1.11694016  1  109.9206218  1 -122.2227850  1     3     2     4
  H     1.11651498  1  109.9720453  1 -115.4464077  1     3     2    11