Accuracy

tropolone   1123 Tropolone

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    #  Species Formula
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 Tropolone C7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2
  1133 Butyl 2-propenoateC7H12O2


ΔHf: -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