PM7 Accuracy

beta-cyanopropiophenone    999 beta-Cyanopropiophenone

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    #  Species Formula
   989 a-CyanoacetophenoneC9H7NO
   990 2,4,6-TrimethylnitrosobenzeneC9H11NO
   991 N,N-Dimethyl benzamideC9H11NO
   992 N,N-Dimethyamino-2,4,6-heptatriene-7-alC9H13NO
   993 2,2,6,6-Tetramethyl-4-piperidinoneC9H17NO
   994 2-Methyl-4-hydroxyquinolineC10H9NO
   995 2-Methyl-8-quinolinolC10H9NO
   996 3-Methyl-5-phenyl isoxazoleC10H9NO
   997 4-Methyl-2-hydroxyquinolineC10H9NO
   998 5-Methyl-3-phenyl isoxazoleC10H9NO
   999 beta-Cyanopropiophenone C10H9NO
  1000 2,4,6-Trimethylbenzonitrile, N-oxideC10H11NO
  1001 2-(Dimethylamino)-acetophenoneC10H13NO
  1002 N,N,4-Trimethyl benzamideC10H13NO
  1003 (E)-3-(Methylamino)-1-phenyl-but-2-enoneC11H13NO
  1004 1-Propanone, 2-(dimethylamino)-1-phenyl-C11H15NO
  1005 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideC11H15NO
  1006 1-AdamantanecarboxamideC11H17NO
  1007 N,N-DimethylnonamideC11H23NO
  1008 PhenoxazineC12H9NO
  1009 2-(Diethylamino)-1-phenylethanoneC12H17NO


DHf: 7.2 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
beta-Cyanopropiophenone
 H=7.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39238100  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39484302  1  120.1179524  1    0.0000000  0     2     1     0
  C     1.39344954  1  120.0760633  1   -0.0175384  1     3     2     1
  C     1.39276443  1  119.8781057  1    0.0026221  1     4     3     2
  C     1.39621446  1  119.9624744  1    0.0066547  1     1     2     3
  C     1.48120752  1  122.6330666  1  179.9873257  1     6     1     2
  C     1.51212491  1  118.7086254  1    0.7082016  1     7     6     1
  C     1.53392479  1  110.1840887  1  179.8930220  1     8     7     6
  C     1.44327133  1  110.7379279  1 -179.6865426  1     9     8     7
  N     1.15680367  1  144.1821247  1 -179.9729250  1    10     8     9
  O     1.20876596  1  121.0795124  1  179.9616400  1     7     6     8
  H     1.08931306  1  119.1931035  1  179.9870227  1     1     2     6
  H     1.08859622  1  119.9465533  1  179.9946417  1     2     1     3
  H     1.08957132  1  119.9279655  1 -179.9928247  1     3     2     4
  H     1.08877656  1  120.1294634  1 -179.9936367  1     4     3     5
  H     1.09440154  1  120.3109402  1 -179.9748690  1     5     4     3
  H     1.11031075  1  109.9249003  1  121.8519226  1     8     7     9
  H     1.11046249  1  109.8760267  1  116.3042806  1     8     7    18
  H     1.11994100  1  109.9947361  1  123.0240625  1     9     8    10
  H     1.11977597  1  110.0268839  1  113.9035734  1     9     8    20