Accuracy

acetophenone    809 Acetophenone

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    #  Species Formula
   799 3,3-Dimethyl-2-pentanoneC7H14O
   800 4-HeptanoneC7H14O
   801 HeptanalC7H14O
   802 t-Butyl ethyl ketoneC7H14O
   803 n-HeptanolC7H16O
   804 t-Butyl isopropyl etherC7H16O
   805 BenzofuranC8H6O
   806 1,3-Dihydro isobenzofuranC8H8O
   807 1-PhenylethenolC8H8O
   808 2,3-Dihydro-benzofuranC8H8O
   809 Acetophenone C8H8O
   810 2,3-Dimethyl phenolC8H10O
   811 2,4-Dimethyl phenolC8H10O
   812 2,5-Dimethyl phenolC8H10O
   813 2,6-Dimethyl phenolC8H10O
   814 2-Ethyl phenolC8H10O
   815 3,4-Dimethyl phenolC8H10O
   816 3,5-Dimethyl phenolC8H10O
   817 3-Ethyl phenolC8H10O
   818 4-Ethyl phenolC8H10O
   819 Benzyl alcoholC8H10O


ΔHf: -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