Accuracy

p-methylbenzoic acid   1154 p-Methylbenzoic acid

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    #  Species Formula
  1144 Ethyl 2-methylbutanoateC7H14O2
  1145 Ethyl 3-methylbutanoateC7H14O2
  1146 Ethyl pentanoateC7H14O2
  1147 Methyl 3,3-dimethylbutanoateC7H14O2
  1148 Methyl hexanoateC7H14O2
  1149 1,3-DiethoxypropaneC7H16O2
  1150 1,7-HeptanediolC7H16O2
  1151 m-Methylbenzoic acidC8H8O2
  1152 Methyl benzoateC8H8O2
  1153 o-Methylbenzoic acidC8H8O2
  1154 p-Methylbenzoic acid C8H8O2
  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 acidC9H10O2
  1163 3-Ethylbenzoic acidC9H10O2
  1164 4-Ethylbenzoic acidC9H10O2


ΔHf: -79.0 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
p-Methylbenzoic acid
 H=-78.97 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39903196 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38920418 +1  119.7646882 +1    0.0000000 +0     2     1     0
  C     1.39999959 +1  120.0988724 +1    0.0142281 +1     3     2     1
  C     1.39774753 +1  119.8892824 +1   -0.0138740 +1     4     3     2
  C     1.39606098 +1  120.3782310 +1   -0.0216793 +1     1     2     3
  C     1.46640683 +1  118.0086984 +1  179.9773433 +1     1     2     3
  O     1.36234517 +1  111.9442473 +1 -179.4936473 +1     7     1     2
  O     1.20566440 +1  128.1739872 +1    0.4961823 +1     7     1     2
  C     1.48955053 +1  119.5679970 +1 -179.9707762 +1     4     3     2
  H     1.09398474 +1  119.6684164 +1  179.9828810 +1     2     1     6
  H     1.08785291 +1  119.9959960 +1 -179.9806842 +1     3     2     1
  H     1.08776440 +1  120.0794192 +1  179.9941724 +1     5     4     3
  H     1.09322019 +1  120.1070173 +1  179.9943069 +1     6     1     2
  H     0.98913165 +1  112.9544849 +1  179.9988466 +1     8     7     1
  H     1.10096782 +1  111.3717704 +1  -59.2596051 +1    10     4     3
  H     1.09838236 +1  113.0455295 +1 -179.6276700 +1    10     4     3
  H     1.10101007 +1  111.3296913 +1   60.0363779 +1    10     4     3