PM7 Accuracy

1,4-cyclohexanedione   1101 1,4-Cyclohexanedione

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    #  Species Formula
  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-CyclohexanedioneC6H8O2
  1101 1,4-Cyclohexanedione C6H8O2
  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
  1111 Hexanoic acidC6H12O2


DHf: -79.5 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
1,4-Cyclohexanedione
 H=-79.49 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52462959  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50971314  1  111.5504615  1    0.0000000  0     2     1     0
  C     1.51019712  1  116.6427233  1  -50.2780954  1     3     2     1
  C     1.52434040  1  111.6358996  1   50.1260186  1     4     3     2
  C     1.51010307  1  111.6868615  1  -47.2103707  1     5     4     3
  O     1.20347344  1  121.5665130  1 -132.7910171  1     6     5     4
  O     1.20341564  1  121.6824970  1 -177.8021408  1     3     2     4
  H     1.11175353  1  110.3064720  1  170.0428409  1     1     2     3
  H     1.11090822  1  110.7411660  1  115.8588406  1     1     2     9
  H     1.11099459  1  110.7015806  1 -121.6244996  1     2     1     3
  H     1.11174078  1  110.2751350  1 -115.7735391  1     2     1    11
  H     1.11089285  1  108.9157672  1 -122.6265331  1     4     3     5
  H     1.11168332  1  109.9807653  1 -114.5790393  1     4     3    13
  H     1.11165845  1  110.2874908  1 -122.6596700  1     5     4     6
  H     1.11102695  1  110.7266389  1 -115.7704851  1     5     4    15