PM7 Accuracy

4-octanone    842 4-Octanone

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    #  Species Formula
   832 3-Oxabicyclo[3,2,2]nonaneC8H14O
   833 6-Methyl-5-hepten-2-oneC8H14O
   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-Octanone C8H16O
   843 OctanalC8H16O
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O


DHf: -83.5 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
4-Octanone
 H=-83.49 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20455550  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50953996  1  122.1000011  1    0.0000000  0     2     1     0
  C     1.53222351  1  110.9855859  1    0.1945155  1     3     2     1
  C     1.52656213  1  111.1212768  1 -179.9851883  1     4     3     2
  C     1.51000704  1  122.0684006  1  179.9859395  1     2     1     3
  C     1.53132012  1  110.9165277  1   -0.0132251  1     6     2     1
  C     1.53300765  1  111.0697148  1 -179.8981253  1     7     6     2
  C     1.52853552  1  110.6346384  1  179.9992635  1     8     7     6
  H     1.10791081  1  109.8951266  1  122.1668575  1     3     2     4
  H     1.10811266  1  109.8309024  1  115.7887475  1     3     2    10
  H     1.10858730  1  109.8258328  1  122.6082239  1     4     3     5
  H     1.10862969  1  109.8367789  1  114.8265688  1     4     3    12
  H     1.09542176  1  111.6655049  1  -60.1840379  1     5     4     3
  H     1.09542830  1  111.6531291  1  120.6112707  1     5     4    14
  H     1.09663017  1  111.0010267  1  119.6784113  1     5     4    15
  H     1.10798418  1  109.7996142  1  122.1412398  1     6     2     7
  H     1.10816975  1  109.7679311  1  115.7877222  1     6     2    17
  H     1.10815662  1  109.9339219  1  122.6052250  1     7     6     8
  H     1.10819711  1  109.9210008  1  114.8719189  1     7     6    19
  H     1.10617296  1  110.1341548  1  121.7907274  1     8     7     9
  H     1.10625627  1  110.1384728  1  116.4545623  1     8     7    21
  H     1.09607244  1  111.4479201  1  -59.9058971  1     9     8     7
  H     1.09604733  1  111.4422351  1  119.9971996  1     9     8    23
  H     1.09533414  1  111.3085945  1  119.9954205  1     9     8    24