PM7 Accuracy

6-methyl-5-hepten-2-one    833 6-Methyl-5-hepten-2-one

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    #  Species Formula
   823 EthoxybenzeneC8H10O
   824 PhenetoleC8H10O
   825 1-MethylnorcamphorC8H12O
   826 Bicyclo[2.2.2]octanoneC8H12O
   827 Bicyclo[3.2.1]octan-2-oneC8H12O
   828 Bicyclo[3.2.1]octan-3-oneC8H12O
   829 Bicyclo[3.2.1]octan-8-oneC8H12O
   830 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   831 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   832 3-Oxabicyclo[3,2,2]nonaneC8H14O
   833 6-Methyl-5-hepten-2-one C8H14O
   834 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   835 Bicyclo(2.2.2)octan-2-olC8H14O
   836 cis-1,2-EpoxycyclooctaneC8H14O
   837 CyclooctanoneC8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O
   839 2-OctanoneC8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   841 3-OctanoneC8H16O
   842 4-OctanoneC8H16O
   843 OctanalC8H16O


DHf: -60.1 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
6-Methyl-5-hepten-2-one
 H=-60.1 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.49205624  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.49569312  1  114.4705924  1    0.0000000  0     2     1     0
  C     1.34020626  1  124.3014229  1 -179.9843666  1     2     1     3
  C     1.49206890  1  124.0179206  1   -0.0262910  1     4     2     1
  C     1.53356021  1  112.1109359  1  179.8429068  1     5     4     2
  C     1.50735291  1  110.8610928  1  179.7727788  1     6     5     4
  C     1.50295685  1  116.1501318  1  179.8430506  1     7     6     5
  O     1.20462601  1  122.4198513  1  179.9889360  1     7     6     8
  H     1.09956541  1  111.1315236  1  -59.8436312  1     1     2     3
  H     1.09951506  1  111.1388677  1  119.3789718  1     1     2    10
  H     1.09816054  1  113.1783593  1  120.3152388  1     1     2    11
  H     1.09929356  1  111.1381443  1   59.7343668  1     3     2     1
  H     1.09924592  1  111.1447665  1 -119.3647144  1     3     2    13
  H     1.09726537  1  112.8774875  1 -120.3218863  1     3     2    14
  H     1.08741849  1  120.6287814  1 -179.9758564  1     4     2     5
  H     1.11297208  1  110.4629851  1  122.3511759  1     5     4     6
  H     1.11279340  1  110.5067018  1  115.3211612  1     5     4    17
  H     1.10837863  1  110.1089044  1  121.9724414  1     6     5     7
  H     1.10859266  1  110.0869094  1  116.1820959  1     6     5    19
  H     1.09683122  1  111.5629153  1  -60.2775778  1     8     7     6
  H     1.09679629  1  111.5826200  1  120.6551400  1     8     7    21
  H     1.10092333  1  111.1006587  1  119.6667896  1     8     7    22