Accuracy

2,3,5-trimethylbenzoic acid   1172 2,3,5-Trimethylbenzoic acid

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    #  Species Formula
  1162 3,5-Dimethylbenzoic acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2
  1168 1,4-NaphthalenediolC10H8O2
  1169 2,3-NaphthalenediolC10H8O2
  1170 1-Phenyl-1,3-butanedioneC10H10O2
  1171 2,3,4-Trimethylbenzoic acidC10H12O2
  1172 2,3,5-Trimethylbenzoic acid C10H12O2
  1173 2,3,6-Trimethylbenzoic acidC10H12O2
  1174 2,4,5-Trimethylbenzoic acidC10H12O2
  1175 2,4,6-Trimethylbenzoic acidC10H12O2
  1176 2-Isopropyl benzoic acidC10H12O2
  1177 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1178 3,4,5-Trimethylbenzoic acidC10H12O2
  1179 3-Isopropyl benzoic acidC10H12O2
  1180 4-Isopropyl benzoic acidC10H12O2
  1181 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1182 Cyclohexyl butanoateC10H18O2


ΔHf: -91.3 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
2,3,5-Trimethylbenzoic acid
 H=-91.35 HR=NIST
  C     0.12772247 +1  -0.07059275 +1  -0.10659337 +1
  C     1.50878914 +1   0.00628713 +1   0.12189743 +1
  C     2.10553249 +1   1.27668554 +1   0.20590143 +1
  C     1.32309353 +1   2.42328182 +1   0.08537567 +1
  C    -0.05622388 +1   2.33725306 +1  -0.12501947 +1
  C    -0.65140978 +1   1.08409083 +1  -0.22584306 +1
  C    -0.53004921 +1  -1.37948587 +1  -0.22165491 +1
  O    -1.76594462 +1  -1.26772808 +1  -0.78878667 +1
  O    -0.13133199 +1  -2.47059000 +1   0.10200202 +1
  C     2.30513348 +1  -1.24047292 +1   0.27883732 +1
  C    -0.87167897 +1   3.57914685 +1  -0.24514158 +1
  C     3.57423286 +1   1.43075416 +1   0.42235799 +1
  H     1.78833233 +1   3.40594603 +1   0.15712514 +1
  H    -1.72711133 +1   0.99908646 +1  -0.39799644 +1
  H    -2.22920671 +1  -2.13684631 +1  -0.87507854 +1
  H     2.19159227 +1  -1.90912769 +1  -0.59092491 +1
  H     1.95136616 +1  -1.82645140 +1   1.14735526 +1
  H     3.37836950 +1  -1.07371619 +1   0.41965093 +1
  H    -0.70208166 +1   4.25837624 +1   0.60284205 +1
  H    -1.95071633 +1   3.37342661 +1  -0.28121185 +1
  H    -0.62113706 +1   4.13385613 +1  -1.16192707 +1
  H     3.89095870 +1   2.48202186 +1   0.43176305 +1
  H     4.15273762 +1   0.93463054 +1  -0.37181048 +1
  H     3.88822571 +1   0.99760216 +1   1.38381905 +1