PM7 Accuracy

cyclohexanone    784 Cyclohexanone

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

   

    #  Species Formula
   774 2-EthylacroleinC5H8O
   775 3,4-Dihydro-2H-pyranC5H8O
   776 3-Penten-2-oneC5H8O
   777 CyclopentanoneC5H8O
   778 Diethyl ketoneC5H10O
   779 TetrahydropyranC5H10O
   780 t-Butyl methyl etherC5H12O
   781 Phenoxy, anionC6H5O
   782 PhenolC6H6O
   783 4-Methyl-3-penten-2-oneC6H10O
   784 Cyclohexanone C6H10O
   785 Methyl neopentyl ketoneC6H12O
   786 Di-isopropyl etherC6H14O
   787 BenzaldehydeC7H6O
   788 AnisoleC7H8O
   789 m-CresolC7H8O
   790 o-CresolC7H8O
   791 p-CresolC7H8O
   792 2-Methyl-5-hexen-3-yn-2-olC7H10O
   793 2-NorbornanoneC7H10O
   794 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O


DHf: -54.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Cyclohexanone
 H=-54.04 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.50934306  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53095609  1  111.0131622  1    0.0000000  0     2     1     0
  C     1.53331745  1  111.0029281  1   51.6907202  1     3     2     1
  C     1.53315755  1  110.3102502  1  -58.9829943  1     4     3     2
  C     1.50951437  1  117.2942246  1  -47.8838642  1     1     2     3
  O     1.20517009  1  121.3530678  1  133.9450515  1     1     2     3
  H     1.10951116  1  109.9979432  1 -122.5939106  1     2     1     3
  H     1.10844058  1  108.9681955  1  122.0942827  1     2     1     3
  H     1.10640546  1  109.8474226  1  173.8232555  1     3     2     1
  H     1.10767558  1  109.8768617  1  -70.2190814  1     3     2     1
  H     1.10580423  1  110.0630517  1  179.3036973  1     4     3     2
  H     1.10588263  1  110.1763247  1   62.9268690  1     4     3     2
  H     1.10621835  1  110.2971692  1 -178.4310911  1     5     4     3
  H     1.10775453  1  110.0221264  1  -62.1769694  1     5     4     3
  H     1.10940221  1  110.0492531  1  170.9756344  1     6     1     2
  H     1.10824624  1  109.0746107  1  -73.6054268  1     6     1     2