Accuracy

beta-cyanopropiophenone    996 beta-Cyanopropiophenone

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    #  Species Formula
   986 a-CyanoacetophenoneC9H7NO
   987 2,4,6-TrimethylnitrosobenzeneC9H11NO
   988 N,N-Dimethyl benzamideC9H11NO
   989 N,N-Dimethyamino-2,4,6-heptatriene-7-alC9H13NO
   990 2,2,6,6-Tetramethyl-4-piperidinoneC9H17NO
   991 2-Methyl-4-hydroxyquinolineC10H9NO
   992 2-Methyl-8-quinolinolC10H9NO
   993 3-Methyl-5-phenyl isoxazoleC10H9NO
   994 4-Methyl-2-hydroxyquinolineC10H9NO
   995 5-Methyl-3-phenyl isoxazoleC10H9NO
   996 beta-Cyanopropiophenone C10H9NO
   997 2,4,6-Trimethylbenzonitrile, N-oxideC10H11NO
   998 2-(Dimethylamino)-acetophenoneC10H13NO
   999 N,N,4-Trimethyl benzamideC10H13NO
  1000 (E)-3-(Methylamino)-1-phenyl-but-2-enoneC11H13NO
  1001 1-Propanone, 2-(dimethylamino)-1-phenyl-C11H15NO
  1002 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideC11H15NO
  1003 1-AdamantanecarboxamideC11H17NO
  1004 N,N-DimethylnonamideC11H23NO
  1005 PhenoxazineC12H9NO
  1006 2-(Diethylamino)-1-phenylethanoneC12H17NO


ΔHf: 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