PM7 Accuracy

alpha-oxo benzeneacetonitrile    977 alpha-oxo Benzeneacetonitrile

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    #  Species Formula
   967 Cyclohexanone oximeC6H11NO
   968 N,N-Diethyl acetamideC6H13NO
   969 N,N-DimethylbutyramineC6H13NO
   970 BenzoxazoleC7H5NO
   971 IsocyanatobenzeneC7H5NO
   972 BenzamideC7H7NO
   973 N,N-Dimethylamino-2,4-pentadiene-5-alC7H11NO
   974 2-Methoxy-3,3-dimethylbutanenitrileC7H13NO
   975 N,N-DiethylaminoacetoneC7H15NO
   976 N,N-Dimethyl-tert-butylcarboxamideC7H15NO
   977 alpha-oxo Benzeneacetonitrile C8H5NO
   978 1,3-dimethyl-2-nitroso-benzeneC8H9NO
   979 N-methyl-N-phenyl formamideC8H9NO
   980 Octanone-1-oximeC8H17NO
   981 Octanone-2-oximeC8H17NO
   982 Octanone-3-oximeC8H17NO
   983 Octanone-4-oximeC8H17NO
   984 2(1H)-QuinolinoneC9H7NO
   985 3-Phenyl isoxazoleC9H7NO
   986 4-QuinolinolC9H7NO
   987 5-Phenyl isoxazoleC9H7NO


DHf: 28.1 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
alpha-oxo Benzeneacetonitrile
 H=28.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39234332  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39409940  1  119.9024063  1    0.0000000  0     2     1     0
  C     1.39544678  1  120.2036720  1    0.0000929  1     3     2     1
  C     1.39169177  1  120.0864729  1    0.0068502  1     4     3     2
  C     1.39752265  1  119.7660497  1   -0.0027327  1     5     4     3
  C     1.47311490  1  122.0183301  1  179.9983882  1     6     5     4
  O     1.20658304  1  123.5296367  1 -179.9881682  1     7     6     5
  C     1.46107610  1  116.8892380  1 -179.9969509  1     7     6     8
  N     1.15426310  1  149.1824944  1 -179.9964036  1     9     6     7
  H     1.09429932  1  120.3339873  1  179.9827697  1     1     2     3
  H     1.08890536  1  119.9740833  1 -179.9888086  1     2     1     3
  H     1.09008761  1  119.9568871  1 -179.9985022  1     3     2     4
  H     1.08925184  1  119.9553649  1  179.9946604  1     4     3     5
  H     1.09168046  1  119.5123909  1 -179.9998909  1     5     4     6