PM7 Accuracy

2,4,6-trimethyl-acetophenone    900 2,4,6-Trimethyl-acetophenone

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

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


DHf: -49.0 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
2,4,6-Trimethyl-acetophenone
 H=-49.0 HR=NIST
  C    -0.00205536  1   0.00702059  1   0.00448733  1
  C     1.37826740  1   0.07116284  1  -0.20227394  1
  C     2.03224768  1   1.30049608  1  -0.10729853  1
  C     1.30970679  1   2.45840714  1   0.18151788  1
  C    -0.07250671  1   2.39033920  1   0.37148419  1
  C    -0.73407765  1   1.16627591  1   0.27839144  1
  C    -0.69925192  1  -1.30063638  1  -0.08408802  1
  C    -0.86602720  1  -2.05169288  1   1.20757472  1
  O    -1.10600962  1  -1.74526708  1  -1.12789490  1
  C     2.15012371  1  -1.16288718  1  -0.52588993  1
  C    -2.21326176  1   1.09900790  1   0.45366508  1
  C     2.00254207  1   3.77542177  1   0.28215982  1
  H     3.10615123  1   1.35498616  1  -0.26354872  1
  H    -0.59065439  1  -1.45591131  1   2.08548917  1
  H    -0.24247917  1  -2.95767590  1   1.20655834  1
  H    -1.90492147  1  -2.38910365  1   1.33246802  1
  H     3.20638580  1  -0.95807955  1  -0.74603249  1
  H     2.12567821  1  -1.88217119  1   0.30491643  1
  H     1.73232705  1  -1.67073291  1  -1.41157152  1
  H    -2.70458936  1   0.80583092  1  -0.48998457  1
  H    -2.50339842  1   0.35830714  1   1.21285804  1
  H    -2.65001962  1   2.05995469  1   0.75715661  1
  H     1.62998264  1   4.47836996  1  -0.47804816  1
  H     1.83672299  1   4.24075801  1   1.26499590  1
  H     3.08887495  1   3.69736942  1   0.14245456  1
  H    -0.63273321  1   3.29587469  1   0.58732126  1