Accuracy

2,4,5-trimethyl-acetophenone    896 2,4,5-Trimethyl-acetophenone

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    #  Species Formula
   886 1-AdamantolC10H16O
   887 2-AdamantolC10H16O
   888 CamphorC10H16O
   889 Octahydro-3a-methyl-cis-2H-inden-2-oneC10H16O
   890 Octahydro-3a-methyl-trans-2H-inden-2-oneC10H16O
   891 Beta-caran-3-olC10H18O
   892 CyclodecanoneC10H18O
   893 2,2,5,5-Tetramethyl-3-hexanoneC10H20O
   894 DecanolC10H22O
   895 Dipentyl etherC10H22O
   896 2,4,5-Trimethyl-acetophenone C11H14O
   897 2,4,6-Trimethyl-acetophenoneC11H14O
   898 2-tert-Butyl-p-cresolC11H16O
   899 3-Methyl-2-phenylbutane-2-olC11H16O
   900 CycloundecanoneC11H20O
   901 2,2,6,6-Tetramethyl-4-heptanoneC11H22O
   902 Dipentyl ketoneC11H22O
   903 Decyl methyl etherC11H24O
   904 DibenzofuranC12H8O
   905 m-HydroxybiphenylC12H10O
   906 o-HydroxybiphenylC12H10O


ΔHf: -45.2 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
2,4,5-Trimethyl-acetophenone
 H=-45.2 HR=NIST
  C     0.15768192 +1  -0.07131950 +1  -0.02733297 +1
  C     1.53445404 +1   0.05857840 +1  -0.22110374 +1
  C     2.11214193 +1   1.32665392 +1  -0.13590079 +1
  C     1.33049439 +1   2.45281877 +1   0.12212444 +1
  C    -0.05548254 +1   2.31592009 +1   0.29439696 +1
  C    -0.63180194 +1   1.04815839 +1   0.22219293 +1
  C    -0.48509273 +1  -1.40961042 +1  -0.09621917 +1
  C    -0.83354560 +1  -2.03086211 +1   1.22526019 +1
  O    -0.70944495 +1  -1.96309007 +1  -1.14229394 +1
  C     2.37478331 +1  -1.13611114 +1  -0.51528019 +1
  C    -0.91882829 +1   3.50387128 +1   0.55298551 +1
  C     1.98040793 +1   3.79320052 +1   0.20115261 +1
  H     3.18526428 +1   1.43700625 +1  -0.27854667 +1
  H    -1.70728192 +1   0.93342666 +1   0.35298368 +1
  H     0.03964269 +1  -2.07108911 +1   1.88989603 +1
  H    -1.21244792 +1  -3.05515999 +1   1.10169993 +1
  H    -1.60843758 +1  -1.44910805 +1   1.74282187 +1
  H     3.42114912 +1  -0.88023428 +1  -0.72658234 +1
  H     2.37706398 +1  -1.84610510 +1   0.32410200 +1
  H     1.99350073 +1  -1.67926523 +1  -1.39772301 +1
  H    -0.67922634 +1   3.96856866 +1   1.52086608 +1
  H    -0.78501199 +1   4.27365223 +1  -0.22206708 +1
  H    -1.98832971 +1   3.25456417 +1   0.57209794 +1
  H     1.68258295 +1   4.42643024 +1  -0.64878861 +1
  H     1.69844663 +1   4.32671271 +1   1.12064255 +1
  H     3.07698091 +1   3.73424725 +1   0.18881022 +1