Accuracy

6-methyl-5-hepten-2-one    830 6-Methyl-5-hepten-2-one

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    #  Species Formula
   820 EthoxybenzeneC8H10O
   821 PhenetoleC8H10O
   822 1-MethylnorcamphorC8H12O
   823 Bicyclo[2.2.2]octanoneC8H12O
   824 Bicyclo[3.2.1]octan-2-oneC8H12O
   825 Bicyclo[3.2.1]octan-3-oneC8H12O
   826 Bicyclo[3.2.1]octan-8-oneC8H12O
   827 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   828 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   829 3-Oxabicyclo[3,2,2]nonaneC8H14O
   830 6-Methyl-5-hepten-2-one C8H14O
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-EpoxycyclooctaneC8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O


ΔHf: -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