Accuracy

2,4,6-trimethyl-acetophenone    897 2,4,6-Trimethyl-acetophenone

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

    

    #  Species Formula
   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-acetophenoneC11H14O
   897 2,4,6-Trimethyl-acetophenone C11H14O
   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
   907 p-HydroxybiphenylC12H10O


ΔHf: -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