PM7 Accuracy

2,2,5,5-tetramethyl-3-hexanone    896 2,2,5,5-Tetramethyl-3-hexanone

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

   

    #  Species Formula
   886 o-tert-ButylphenolC10H14O
   887 p-sec-ButylphenolC10H14O
   888 p-tert-Butyl phenolC10H14O
   889 1-AdamantolC10H16O
   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-hexanone C10H20O
   897 DecanolC10H22O
   898 Dipentyl etherC10H22O
   899 2,4,5-Trimethyl-acetophenoneC11H14O
   900 2,4,6-Trimethyl-acetophenoneC11H14O
   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


DHf: -94.1 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
2,2,5,5-Tetramethyl-3-hexanone
 H=-94.14 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20503406  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53578755  1  120.1115679  1    0.0000000  0     2     1     0
  C     1.53287140  1  108.7527937  1 -120.7371668  1     3     2     1
  C     1.53194778  1  109.0688439  1 -120.9781646  1     3     2     4
  C     1.53254766  1  108.8507647  1 -119.5651143  1     3     2     5
  C     1.50863071  1  121.8100543  1 -178.2716780  1     2     1     3
  C     1.54833797  1  113.1804553  1  -48.2706244  1     7     2     1
  C     1.53248258  1  110.5141704  1   71.8283753  1     8     7     2
  C     1.53595556  1  110.1454075  1 -121.6703615  1     8     7     9
  C     1.54092086  1  108.0093098  1 -119.0524645  1     8     7    10
  H     1.09640324  1  111.3845417  1   57.2728009  1     4     3     2
  H     1.09456065  1  112.2509997  1 -121.0738630  1     4     3    12
  H     1.09664591  1  110.8199189  1 -119.7546268  1     4     3    13
  H     1.09693954  1  111.2547117  1  -57.6988380  1     5     3     2
  H     1.09479812  1  112.3464606  1  120.8148960  1     5     3    15
  H     1.09659751  1  110.8422783  1  119.9454285  1     5     3    16
  H     1.09753400  1  111.1875179  1   59.1283313  1     6     3     2
  H     1.09733751  1  111.2436517  1 -118.3155512  1     6     3    18
  H     1.09338386  1  111.6817257  1 -120.8489128  1     6     3    19
  H     1.11016181  1  108.0964466  1  121.1056550  1     7     2     8
  H     1.10577521  1  111.1060436  1  115.5574174  1     7     2    21
  H     1.09380925  1  111.7204543  1   61.1191406  1     9     8     7
  H     1.09999273  1  111.3058344  1 -119.7813443  1     9     8    23
  H     1.09442215  1  111.3257529  1 -119.6000000  1     9     8    24
  H     1.09351297  1  111.6525889  1  -54.8823189  1    10     8     7
  H     1.09719817  1  111.1109702  1  120.5979682  1    10     8    26
  H     1.09492965  1  111.1732413  1  119.1335092  1    10     8    27
  H     1.09413058  1  111.4340392  1  -58.2063782  1    11     8     7
  H     1.09387092  1  111.6350370  1  120.7846568  1    11     8    29
  H     1.09517709  1  110.9324373  1  119.7006364  1    11     8    30