Accuracy

3,5-dimethylbenzoic acid   1162 3,5-Dimethylbenzoic acid

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    #  Species Formula
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acidC9H10O2
  1158 2,5-Dimethylbenzoic acidC9H10O2
  1159 2,6-Dimethylbenzoic acidC9H10O2
  1160 2-Ethylbenzoic acidC9H10O2
  1161 3,4-Dimethylbenzoic acidC9H10O2
  1162 3,5-Dimethylbenzoic acid C9H10O2
  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 acidC10H12O2


ΔHf: -87.1 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
3,5-Dimethylbenzoic acid
 H=-87.12 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39478088 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39537209 +1  119.4357168 +1    0.0000000 +0     2     1     0
  C     1.39789725 +1  119.8135256 +1    0.0097112 +1     3     2     1
  C     1.39521893 +1  120.5796120 +1   -0.0126252 +1     4     3     2
  C     1.39468169 +1  120.9301412 +1   -0.0003266 +1     1     2     3
  C     1.47103810 +1  121.3840693 +1  179.9868420 +1     1     2     3
  O     1.36161112 +1  111.9555925 +1    0.2449685 +1     7     1     2
  O     1.20532127 +1  128.1064636 +1 -179.7618351 +1     7     1     2
  C     1.49021255 +1  120.8082600 +1  179.9672972 +1     5     4     3
  C     1.49042020 +1  120.4904852 +1 -179.9981489 +1     3     2     1
  H     1.09139540 +1  120.1323615 +1  179.9979283 +1     2     1     6
  H     1.08851490 +1  119.5230090 +1  179.9866149 +1     4     3     2
  H     1.09225991 +1  119.9630039 +1  179.9943842 +1     6     1     2
  H     0.98945326 +1  112.9238576 +1  179.9970902 +1     8     7     1
  H     1.10091641 +1  111.3479751 +1  121.2268540 +1    10     5     4
  H     1.09779776 +1  112.9445412 +1    0.8989516 +1    10     5     4
  H     1.10100536 +1  111.2922466 +1 -119.4045381 +1    10     5     4
  H     1.10026222 +1  111.3764444 +1  120.5632762 +1    11     3     2
  H     1.09891255 +1  112.8009381 +1    0.3638874 +1    11     3     2
  H     1.10031836 +1  111.3594240 +1 -119.8319509 +1    11     3     2