PM7 Accuracy

2,4,6-trimethylbenzoic acid   1179 2,4,6-Trimethylbenzoic acid

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1169 Methyl 4-methylbenzoateC9H10O2
  1170 1,2-NaphthalenediolC10H8O2
  1171 1,3-NaphthalenediolC10H8O2
  1172 1,4-NaphthalenediolC10H8O2
  1173 2,3-NaphthalenediolC10H8O2
  1174 1-Phenyl-1,3-butanedioneC10H10O2
  1175 2,3,4-Trimethylbenzoic acidC10H12O2
  1176 2,3,5-Trimethylbenzoic acidC10H12O2
  1177 2,3,6-Trimethylbenzoic acidC10H12O2
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  1179 2,4,6-Trimethylbenzoic acid C10H12O2
  1180 2-Isopropyl benzoic acidC10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acidC10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1186 Cyclohexyl butanoateC10H18O2
  1187 Ethyl octanoateC10H20O2
  1188 1,10-DecanediolC10H22O2
  1189 1-Naphthoic acidC11H8O2


DHf: -89.4 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
2,4,6-Trimethylbenzoic acid
 H=-89.44 HR=NIST
  C    -0.02882615  1   0.01840066  1  -0.01902352  1
  C     1.37165556  1   0.00983018  1  -0.02370763  1
  C     2.06327845  1   1.22239486  1   0.00082777  1
  C     1.36594845  1   2.43054583  1   0.02389359  1
  C    -0.03101843  1   2.43254672  1   0.02750965  1
  C    -0.73533478  1   1.23030641  1   0.00742368  1
  C    -0.78818511  1  -1.23794898  1  -0.01511358  1
  O    -0.45606062  1  -2.02996328  1  -1.07392012  1
  O    -1.62700997  1  -1.61295770  1   0.76437342  1
  C     2.12810714  1  -1.27331927  1  -0.04082188  1
  C    -2.22445252  1   1.24308093  1   0.00719714  1
  C     2.10164147  1   3.72700791  1   0.03815867  1
  H     3.15007094  1   1.22354152  1   0.00034819  1
  H    -0.57029022  1   3.37610657  1   0.04646540  1
  H    -0.97492693  1  -2.87076947  1  -1.10607234  1
  H     1.88232972  1  -1.86522474  1  -0.94048049  1
  H     1.88273764  1  -1.90006767  1   0.82996231  1
  H     3.21679000  1  -1.13057580  1  -0.03851691  1
  H    -2.62972778  1   0.65604150  1   0.85171864  1
  H    -2.63168309  1   0.79721774  1  -0.91298408  1
  H    -2.64488575  1   2.25395092  1   0.08971508  1
  H     1.89940186  1   4.30528528  1  -0.87653986  1
  H     3.19008720  1   3.60012763  1   0.10394694  1
  H     1.80073756  1   4.35328903  1   0.89148752  1