PM7 Accuracy

2,4,6-trimethylbenzonitrile, n-oxide   1000 2,4,6-Trimethylbenzonitrile, N-oxide

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

   

    #  Species Formula
   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
  1000 2,4,6-Trimethylbenzonitrile, N-oxide C10H11NO
  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
  1010 9,10-Dihydro-9-oxoacridineC13H9NO


DHf: 32.7 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
2,4,6-Trimethylbenzonitrile, N-oxide
 H=32.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39311620  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39651254  1  120.4335126  1    0.0000000  0     2     1     0
  C     1.39548114  1  119.9276280  1    0.0025654  1     3     2     1
  C     1.39390390  1  120.4381805  1   -0.0473832  1     4     3     2
  C     1.40596390  1  119.5629660  1    0.1000047  1     5     4     3
  N     2.56485674  1  119.9526165  1  179.7356115  1     6     5     4
  O     1.19215705  1  159.5139322  1  179.7495434  1     7     5     6
  C     1.49018175  1  120.2164965  1 -179.9244301  1     1     2     3
  H     1.08708074  1  119.8430456  1  179.9352653  1     2     1     3
  C     1.49095322  1  119.7216128  1  179.4717067  1     3     2     4
  H     1.08714281  1  119.7835781  1  179.9671040  1     4     3     5
  C     1.49013221  1  120.2030629  1  179.8517793  1     5     4     6
  H     1.10129669  1  111.1973839  1  118.7068991  1     9     1     2
  H     1.10115041  1  111.3083422  1  119.3316709  1     9     1    14
  H     1.09803736  1  112.8535482  1  120.3681797  1     9     1    15
  H     1.09806635  1  112.8473031  1    2.5794428  1    13     5     4
  H     1.10132401  1  111.1728332  1 -120.3459946  1    13     5    17
  H     1.10117352  1  111.3425455  1 -119.3132738  1    13     5    18
  C     1.15811060  1    0.0868947  1   91.7159431  1     7     6     5
  H     1.10120520  1  110.7372661  1  -76.0251922  1    11     3     2
  H     1.09942736  1  111.8684839  1  119.4385255  1    11     3    21
  H     1.09823510  1  112.7333652  1  120.6147490  1    11     3    22