Accuracy

3-methyl-5-phenyl isoxazole    851 3-Methyl-5-phenyl isoxazole

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    #  Species Formula
   841 4-QuinolinolC9H7NO
   842 5-Phenyl isoxazoleC9H7NO
   843 8-QuinolinolC9H7NO
   844 a-CyanoacetophenoneC9H7NO
   845 2,4,6-TrimethylnitrosobenzeneC9H11NO
   846 N,N-Dimethyl benzamideC9H11NO
   847 N,N-Dimethyamino-2,4,6-heptatriene-7-alC9H13NO
   848 2,2,6,6-Tetramethyl-4-piperidinoneC9H17NO
   849 2-Methyl-4-hydroxyquinolineC10H9NO
   850 2-Methyl-8-quinolinolC10H9NO
   851 3-Methyl-5-phenyl isoxazole C10H9NO
   852 4-Methyl-2-hydroxyquinolineC10H9NO
   853 5-Methyl-3-phenyl isoxazoleC10H9NO
   854 beta-CyanopropiophenoneC10H9NO
   855 2,4,6-Trimethylbenzonitrile, N-oxideC10H11NO
   856 2-(Dimethylamino)-acetophenoneC10H13NO
   857 N,N,4-Trimethyl benzamideC10H13NO
   858 (E)-3-(Methylamino)-1-phenyl-but-2-enoneC11H13NO
   859 1-Propanone, 2-(dimethylamino)-1-phenyl-C11H15NO
   860 2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxideC11H15NO
   861 1-AdamantanecarboxamideC11H17NO


ΔHf: 24.5 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.
  

3-Methyl-5-phenyl isoxazole
 H=24.5 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37319439 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.44967165 +1  104.8130919 +1    0.0000000 +0     2     1     0
  N     1.33147836 +1  109.0914841 +1    0.0232497 +1     3     2     1
  O     1.38786117 +1  109.0597469 +1   -0.0094418 +1     1     2     3
  C     1.44215940 +1  134.9673166 +1 -179.9393009 +1     1     2     5
  C     1.40020916 +1  120.4395044 +1 -179.4187196 +1     6     1     2
  C     1.39194299 +1  119.9141469 +1 -179.9713713 +1     7     6     1
  C     1.39428599 +1  120.1328864 +1   -0.0062901 +1     8     7     6
  C     1.39407414 +1  120.0569865 +1   -0.0040852 +1     9     8     7
  C     1.39197450 +1  120.1209504 +1    0.0078286 +1    10     9     8
  C     1.47456321 +1  126.6555740 +1 -179.9590970 +1     3     2     4
  H     1.06592119 +1  129.5821719 +1 -179.9848977 +1     2     1     3
  H     1.09082055 +1  120.2378061 +1 -179.9938888 +1     7     6     8
  H     1.08905878 +1  119.8766557 +1  179.9988283 +1     8     7     9
  H     1.08867010 +1  119.9774514 +1  179.9963176 +1     9     8    10
  H     1.08865446 +1  120.0140535 +1 -179.9996199 +1    10     9    11
  H     1.08925327 +1  120.0596923 +1  179.9927203 +1    11    10     9
  H     1.10189185 +1  111.3618726 +1  -59.1905755 +1    12     3     2
  H     1.10198726 +1  111.3238585 +1  119.8799380 +1    12     3    19
  H     1.10348244 +1  112.1695713 +1  120.0337223 +1    12     3    20