PM7 Accuracy

5-methyl-3-phenyl isoxazole    998 5-Methyl-3-phenyl isoxazole

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

   

    #  Species Formula
   988 8-QuinolinolC9H7NO
   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 isoxazole C10H9NO
   999 beta-CyanopropiophenoneC10H9NO
  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


DHf: 23.6 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
5-Methyl-3-phenyl isoxazole
 H=23.6 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.45261570  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.36947571  1  104.8950112  1    0.0000000  0     2     1     0
  O     1.38527834  1  109.2796756  1   -0.0002223  1     3     2     1
  N     1.33595529  1  108.7059506  1    0.0005544  1     1     2     3
  C     1.45496721  1  127.5134233  1 -179.9660153  1     1     2     5
  C     1.40041070  1  120.0423607  1  179.6722873  1     6     1     2
  C     1.39197026  1  120.0926121  1 -179.9743772  1     7     6     1
  C     1.39377213  1  120.1111619  1   -0.0008547  1     8     7     6
  C     1.39407721  1  119.9653338  1   -0.0121101  1     9     8     7
  C     1.39228141  1  120.1640562  1    0.0148487  1    10     9     8
  C     1.46318677  1  135.4891571  1 -179.9727730  1     3     2     4
  H     1.06589521  1  125.8618808  1  179.9760951  1     2     1     3
  H     1.09268468  1  119.7438367  1 -179.9962234  1     7     6     8
  H     1.08855976  1  119.8222099  1  179.9931028  1     8     7     9
  H     1.08819197  1  120.0468836  1 -179.9969722  1     9     8    10
  H     1.08824829  1  119.9926689  1 -179.9975180  1    10     9    11
  H     1.08855547  1  119.7338968  1 -179.9847818  1    11    10     9
  H     1.10244188  1  111.9717517  1   -1.9125258  1    12     3     2
  H     1.10466021  1  111.8138474  1  120.1725361  1    12     3    19
  H     1.10457723  1  111.8905429  1  119.5863884  1    12     3    20