PM7 Accuracy

butyl cyanide    498 Butyl cyanide

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    #  Species Formula
   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
   498 Butyl cyanide C5H9N
   499 t-ButylnitrileC5H9N
   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


DHf: 2.7 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
Butyl cyanide
 H=2.65 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52818551  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53270104  1  110.7287624  1    0.0000000  0     2     1     0
  C     1.53790390  1  110.5988640  1 -179.9623274  1     3     2     1
  C     1.44404372  1  110.5498575  1 -179.8937512  1     4     3     2
  N     1.15691064  1  144.3194588  1 -179.9919309  1     5     3     4
  H     1.09612525  1  111.6547561  1  -60.0548045  1     1     2     3
  H     1.09610844  1  111.6458517  1  120.3458325  1     1     2     7
  H     1.09607196  1  111.1786689  1  119.8243713  1     1     2     8
  H     1.10720721  1  109.7700227  1  122.0451209  1     2     1     3
  H     1.10717243  1  109.7672183  1  115.9615088  1     2     1    10
  H     1.10776039  1  110.0376995  1  121.9912580  1     3     2     4
  H     1.10771190  1  110.0539182  1  116.0342429  1     3     2    12
  H     1.11698651  1  110.0068702  1  122.1520093  1     4     3     5
  H     1.11659929  1  110.0461958  1  115.6151275  1     4     3    14