Accuracy

a-cyanoacetophenone    986 a-Cyanoacetophenone

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    #  Species Formula
   976 N-methyl-N-phenyl formamideC8H9NO
   977 Octanone-1-oximeC8H17NO
   978 Octanone-2-oximeC8H17NO
   979 Octanone-3-oximeC8H17NO
   980 Octanone-4-oximeC8H17NO
   981 2(1H)-QuinolinoneC9H7NO
   982 3-Phenyl isoxazoleC9H7NO
   983 4-QuinolinolC9H7NO
   984 5-Phenyl isoxazoleC9H7NO
   985 8-QuinolinolC9H7NO
   986 a-Cyanoacetophenone C9H7NO
   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-CyanopropiophenoneC10H9NO


ΔHf: 16.8 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
a-Cyanoacetophenone
 H=16.8 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39291133 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39329873 +1  119.8681636 +1    0.0000000 +0     2     1     0
  C     1.39525882 +1  120.0584486 +1    0.0057669 +1     3     2     1
  C     1.39249951 +1  120.1653812 +1    0.0211126 +1     4     3     2
  C     1.39623951 +1  119.9209892 +1   -0.0110704 +1     5     4     3
  C     1.48056720 +1  123.0037293 +1  179.9760183 +1     6     5     4
  O     1.20449877 +1  121.5938857 +1  179.8635882 +1     7     6     5
  C     1.52345013 +1  118.0001184 +1  179.9954114 +1     7     6     8
  C     1.44253984 +1  111.8274207 +1 -179.7198461 +1     9     7     6
  N     1.15588319 +1  145.9329829 +1 -179.9865085 +1    10     7     9
  H     1.09505530 +1  120.2078123 +1  179.9762040 +1     1     2     3
  H     1.08897563 +1  119.9913569 +1 -179.9875447 +1     2     1     3
  H     1.08964668 +1  120.0245222 +1 -179.9980136 +1     3     2     4
  H     1.08855529 +1  119.8830272 +1  179.9917250 +1     4     3     5
  H     1.08864486 +1  119.0620485 +1 -179.9928532 +1     5     4     6
  H     1.11942291 +1  109.3604420 +1  122.3934330 +1     9     7    10
  H     1.11954716 +1  109.3118056 +1  115.2664630 +1     9     7    17