PM7 Accuracy

acetophenone    812 Acetophenone

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    #  Species Formula
   802 3,3-Dimethyl-2-pentanoneC7H14O
   803 4-HeptanoneC7H14O
   804 HeptanalC7H14O
   805 t-Butyl ethyl ketoneC7H14O
   806 n-HeptanolC7H16O
   807 t-Butyl isopropyl etherC7H16O
   808 BenzofuranC8H6O
   809 1,3-Dihydro isobenzofuranC8H8O
   810 1-PhenylethenolC8H8O
   811 2,3-Dihydro-benzofuranC8H8O
   812 Acetophenone C8H8O
   813 2,3-Dimethyl phenolC8H10O
   814 2,4-Dimethyl phenolC8H10O
   815 2,5-Dimethyl phenolC8H10O
   816 2,6-Dimethyl phenolC8H10O
   817 2-Ethyl phenolC8H10O
   818 3,4-Dimethyl phenolC8H10O
   819 3,5-Dimethyl phenolC8H10O
   820 3-Ethyl phenolC8H10O
   821 4-Ethyl phenolC8H10O
   822 Benzyl alcoholC8H10O


DHf: -20.7 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
Acetophenone
 H=-20.7 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39547682  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39305236  1  119.9628423  1    0.0000000  0     2     1     0
  C     1.39481255  1  120.0985419  1    0.0019259  1     3     2     1
  C     1.39367062  1  120.0742949  1   -0.0040647  1     4     3     2
  C     1.39277399  1  119.8692575  1   -0.0018327  1     5     4     3
  C     1.48540570  1  122.3885462  1  179.9846177  1     1     2     3
  C     1.50060034  1  118.8938749  1   -0.1988871  1     7     1     2
  O     1.20885282  1  120.5346100  1 -179.9927663  1     7     1     8
  H     1.08914230  1  120.6026337  1  179.9954169  1     2     1     3
  H     1.08805691  1  119.9427338  1  179.9970425  1     3     2     4
  H     1.08919989  1  119.9264955  1  179.9972410  1     4     3     5
  H     1.08848127  1  120.1351235  1 -179.9969099  1     5     4     6
  H     1.09436664  1  120.3800848  1 -179.9972713  1     6     5     4
  H     1.09764399  1  111.6292842  1  -60.3786457  1     8     7     1
  H     1.09767398  1  111.6211126  1  121.2513490  1     8     7    15
  H     1.10210327  1  110.8072595  1  119.3571714  1     8     7    16