Accuracy

2,5-dimethylbenzoic acid   1158 2,5-Dimethylbenzoic acid

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

    

    #  Species Formula
  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 acidC9H10O2
  1158 2,5-Dimethylbenzoic acid C9H10O2
  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
  1168 1,4-NaphthalenediolC10H8O2


ΔHf: -83.9 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
2,5-Dimethylbenzoic acid
 H=-83.91 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39926648 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39184325 +1  120.3641819 +1    0.0000000 +0     2     1     0
  C     1.39973317 +1  119.3040582 +1    0.0198106 +1     3     2     1
  C     1.38849399 +1  120.4431920 +1   -0.0136382 +1     4     3     2
  C     1.40207984 +1  120.4247979 +1   -0.0123438 +1     1     2     3
  C     1.46725766 +1  119.5508376 +1  179.9789456 +1     1     2     3
  O     1.36412434 +1  111.7854810 +1    0.0687759 +1     7     1     2
  O     1.20636808 +1  129.2049127 +1 -179.9304986 +1     7     1     2
  C     1.48595242 +1  121.6673313 +1  179.9786280 +1     6     1     2
  C     1.49004055 +1  120.7928951 +1  179.9744762 +1     3     2     1
  H     1.09349223 +1  119.7165159 +1  179.9920372 +1     2     1     6
  H     1.08954713 +1  119.6511863 +1  179.9881923 +1     4     3     2
  H     1.08869175 +1  119.7320564 +1 -179.9954045 +1     5     4     3
  H     0.98896030 +1  112.8722181 +1 -179.9984990 +1     8     7     1
  H     1.10448783 +1  111.4738735 +1  -58.7022660 +1    10     6     1
  H     1.09652809 +1  113.3936452 +1  179.9162648 +1    10     6     1
  H     1.10449906 +1  111.4953615 +1   58.5206504 +1    10     6     1
  H     1.10004316 +1  111.4368012 +1  121.4392164 +1    11     3     2
  H     1.09884264 +1  112.7561502 +1    1.2805622 +1    11     3     2
  H     1.10020146 +1  111.3635576 +1 -118.8461196 +1    11     3     2