PM7 Accuracy

4-phenyl-3-buten-2-one    872 4-Phenyl-3-buten-2-one

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    #  Species Formula
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-one C10H10O
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenolC10H14O
   875 2-Isopropyl-5-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O
   878 3-Isopropyl-2-methylphenolC10H14O
   879 3-Methyl-2-isopropylphenolC10H14O
   880 3-Methyl-5-isopropylphenolC10H14O
   881 4-Isopropyl-2-methylphenolC10H14O
   882 4-Isopropyl-3-methylphenolC10H14O


DHf: -11.5 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.
  
 PM7
4-Phenyl-3-buten-2-one
 H=-11.49 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20909386  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50105240  1  121.3817278  1    0.0000000  0     2     1     0
  C     1.47698065  1  122.0152689  1 -179.9753245  1     2     1     3
  C     1.34196672  1  120.2890744  1   -0.0463900  1     4     2     1
  C     1.45950364  1  125.2817277  1 -179.9923792  1     5     4     2
  C     1.39936664  1  122.2352538  1   -0.4558342  1     6     5     4
  C     1.39272158  1  120.3735624  1  179.9960632  1     7     6     5
  C     1.39319634  1  120.1498051  1    0.0045449  1     8     7     6
  C     1.39451973  1  119.8667223  1    0.0017681  1     9     8     7
  C     1.39139819  1  120.0931422  1   -0.0153974  1    10     9     8
  H     1.09762956  1  111.4608519  1  120.2258508  1     3     2     1
  H     1.09767806  1  111.4138205  1  120.4574580  1     3     2    12
  H     1.10062706  1  111.1688376  1  119.7376310  1     3     2    13
  H     1.08509943  1  116.3509305  1 -179.9916645  1     4     2     5
  H     1.10219570  1  119.3106572  1 -179.9973030  1     5     4     6
  H     1.08908111  1  120.1517156  1  179.9862000  1     7     6     8
  H     1.08842320  1  119.8829711  1 -179.9998833  1     8     7     9
  H     1.08850683  1  120.0854073  1 -179.9998015  1     9     8    10
  H     1.08869016  1  119.9335592  1  179.9924911  1    10     9    11
  H     1.09002479  1  119.6872668  1  179.9906532  1    11    10     9