PM7 Accuracy

1,3-cyclohexanedione   1100 1,3-Cyclohexanedione

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    #  Species Formula
  1090 Dimethyl acetalC4H10O2
  1091 AcetylacetoneC5H8O2
  1092 Ethyl propionateC5H10O2
  1093 Isopropyl acetateC5H10O2
  1094 1,5 PentandiolC5H12O2
  1095 p-BenzoquinoneC6H4O2
  1096 p-Benzoquinone (Geo)C6H4O2
  1097 1,2-BenzenediolC6H6O2
  1098 HydroquinoneC6H6O2
  1099 ResorcinolC6H6O2
  1100 1,3-Cyclohexanedione C6H8O2
  1101 1,4-CyclohexanedioneC6H8O2
  1102 2,4-HexanedioneC6H10O2
  1103 2-OxepanoneC6H10O2
  1104 3-Methyl-2,4-pentandioneC6H10O2
  1105 Ethyl-(E)-2-butenoateC6H10O2
  1106 1,1-Dimethoxy-2-buteneC6H12O2
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2


DHf: -80.2 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
1,3-Cyclohexanedione
 H=-80.21 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52613787  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52611219  1  110.3677402  1    0.0000000  0     2     1     0
  C     1.50561063  1  112.2214275  1  -55.8625348  1     3     2     1
  C     1.50474491  1  118.8997485  1   15.3065489  1     4     3     2
  C     1.50538641  1  112.2783260  1   55.7405710  1     1     2     3
  O     1.20535795  1  120.9144426  1  164.5183866  1     6     1     2
  H     1.11092413  1  110.8883043  1 -122.7521377  1     3     2     4
  H     1.11111961  1  110.8666386  1  122.7302958  1     1     2     6
  H     1.11189375  1  110.8575647  1  115.5024810  1     1     2     9
  H     1.10841663  1  110.3321939  1 -122.2565501  1     2     1     3
  H     1.10819494  1  110.1735949  1 -115.8458859  1     2     1    11
  O     1.20538030  1  120.8722573  1 -179.6421787  1     4     3     5
  H     1.11542089  1  109.0602146  1  -98.3023236  1     5     4     3
  H     1.11802892  1  109.5702444  1 -112.4101212  1     5     4    14
  H     1.11175892  1  110.8580768  1 -115.5197664  1     3     2     8