PM7 Accuracy

tropolone   1127 Tropolone

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    #  Species Formula
  1117 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 Tropolone C7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoateC7H10O2
  1134 3,5-HeptanedioneC7H12O2
  1135 3-Ethyl-2,4-pentanedioneC7H12O2
  1136 5-Methyl-2,4-hexanedioneC7H12O2
  1137 Butyl 2-propenoateC7H12O2


DHf: -37.2 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
Tropolone
 H=-37.2 HR=NIST
  C    -0.02571531  1  -0.02304774  1   0.03430670  1
  C     1.43089822  1  -0.08749399  1   0.38161075  1
  C     2.33385634  1   0.91075619  1   0.29794391  1
  C     2.03497429  1   2.26883527  1  -0.06462053  1
  C     0.85536415  1   2.90922972  1   0.07900612  1
  C    -0.36478141  1   2.37438286  1   0.63425700  1
  C    -0.76080950  1   1.09089663  1   0.63672427  1
  O    -0.53624978  1  -0.85752554  1  -0.66825775  1
  O     1.74176052  1  -1.34018564  1   0.77805312  1
  H     3.38802683  1   0.70259979  1   0.49870188  1
  H     2.89200236  1   2.82899256  1  -0.46434597  1
  H     0.79223011  1   3.96392605  1  -0.21395642  1
  H    -1.02985219  1   3.13296469  1   1.07465538  1
  H    -1.72386413  1   0.79602288  1   1.06479969  1
  H     2.70025983  1  -1.43655865  1   1.01781198  1