Accuracy

2,4-dimethylbenzoic acid   1157 2,4-Dimethylbenzoic acid

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    #  Species Formula
  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 acidC8H8O2
  1155 1,3-Dioxolane-2-phenylC9H10O2
  1156 2,3-Dimethylbenzoic acidC9H10O2
  1157 2,4-Dimethylbenzoic acid C9H10O2
  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
  1165 Methyl 4-methylbenzoateC9H10O2
  1166 1,2-NaphthalenediolC10H8O2
  1167 1,3-NaphthalenediolC10H8O2


ΔHf: -84.8 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-Dimethylbenzoic acid
 H=-84.85 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39981511 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.38816005 +1  120.4708227 +1    0.0000000 +0     2     1     0
  C     1.39914302 +1  119.8024361 +1   -0.0212839 +1     3     2     1
  C     1.39516244 +1  119.8714264 +1    0.0140939 +1     4     3     2
  C     1.40477516 +1  120.0263211 +1    0.0067827 +1     1     2     3
  C     1.46377010 +1  119.8128221 +1 -179.9982670 +1     1     2     3
  O     1.36507168 +1  111.7553648 +1    0.0827114 +1     7     1     2
  O     1.20679152 +1  129.3147540 +1 -179.9146618 +1     7     1     2
  C     1.48599847 +1  121.4096666 +1  179.9828265 +1     6     1     2
  C     1.48997644 +1  120.4975375 +1 -179.9784427 +1     4     3     2
  H     1.09457870 +1  119.7717579 +1 -179.9965768 +1     2     1     6
  H     1.08684890 +1  120.0272105 +1  179.9884692 +1     3     2     1
  H     1.08772447 +1  119.6214776 +1 -179.9994473 +1     5     4     3
  H     0.98857090 +1  112.8192014 +1 -179.9958527 +1     8     7     1
  H     1.10478158 +1  111.4289765 +1  -58.6452232 +1    10     6     1
  H     1.09647708 +1  113.4631452 +1  179.8999800 +1    10     6     1
  H     1.10478687 +1  111.4506717 +1   58.4304047 +1    10     6     1
  H     1.10085747 +1  111.2839540 +1  120.1243318 +1    11     4     3
  H     1.09834750 +1  113.0019230 +1   -0.2365630 +1    11     4     3
  H     1.10083969 +1  111.3096119 +1 -120.6196861 +1    11     4     3