PM7 Accuracy

2,4-dimethylbenzoic acid   1161 2,4-Dimethylbenzoic acid

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

   

    #  Species Formula
  1151 Methyl 3,3-dimethylbutanoateC7H14O2
  1152 Methyl hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-HeptanediolC7H16O2
  1155 m-Methylbenzoic acidC8H8O2
  1156 Methyl benzoateC8H8O2
  1157 o-Methylbenzoic acidC8H8O2
  1158 p-Methylbenzoic acidC8H8O2
  1159 1,3-Dioxolane-2-phenylC9H10O2
  1160 2,3-Dimethylbenzoic acidC9H10O2
  1161 2,4-Dimethylbenzoic acid C9H10O2
  1162 2,5-Dimethylbenzoic acidC9H10O2
  1163 2,6-Dimethylbenzoic acidC9H10O2
  1164 2-Ethylbenzoic acidC9H10O2
  1165 3,4-Dimethylbenzoic acidC9H10O2
  1166 3,5-Dimethylbenzoic acidC9H10O2
  1167 3-Ethylbenzoic acidC9H10O2
  1168 4-Ethylbenzoic acidC9H10O2
  1169 Methyl 4-methylbenzoateC9H10O2
  1170 1,2-NaphthalenediolC10H8O2
  1171 1,3-NaphthalenediolC10H8O2


DHf: -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