Accuracy

4-phenyl-3-buten-2-one    869 4-Phenyl-3-buten-2-one

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    #  Species Formula
   859 trans Octahydro-2H-inden-2-oneC9H14O
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanoneC9H18O
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-one C10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O
   876 3-Methyl-2-isopropylphenolC10H14O
   877 3-Methyl-5-isopropylphenolC10H14O
   878 4-Isopropyl-2-methylphenolC10H14O
   879 4-Isopropyl-3-methylphenolC10H14O


ΔHf: -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