PM7 Accuracy

a-cyanoacetophenone    989 a-Cyanoacetophenone

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   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
   988 8-QuinolinolC9H7NO
   989 a-Cyanoacetophenone C9H7NO
   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-CyanopropiophenoneC10H9NO


DHf: 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