PM7 Accuracy

isonaphthoic acid   1190 Isonaphthoic acid

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

   

    #  Species Formula
  1180 2-Isopropyl benzoic acidC10H12O2
  1181 2-Methyl-2-phenyl-1,3-dioxolaneC10H12O2
  1182 3,4,5-Trimethylbenzoic acidC10H12O2
  1183 3-Isopropyl benzoic acidC10H12O2
  1184 4-Isopropyl benzoic acidC10H12O2
  1185 2-Isopropyl-6-methyl-pyrocatecholC10H14O2
  1186 Cyclohexyl butanoateC10H18O2
  1187 Ethyl octanoateC10H20O2
  1188 1,10-DecanediolC10H22O2
  1189 1-Naphthoic acidC11H8O2
  1190 Isonaphthoic acid C11H8O2
  1191 2,3,4,5-Tetramethylbenzoic acidC11H14O2
  1192 2,3,4,6-Tetramethylbenzoic acidC11H14O2
  1193 2,3,5,6-Tetramethylbenzoic acidC11H14O2
  1194 p-tert-Butyl benzoic acidC11H14O2
  1195 Oxacyclododecan-2-oneC11H20O2
  1196 Ethyl nonanoateC11H22O2
  1197 1,1-DibutoxypropaneC11H24O2
  1198 5,5-Dimethyl-2-phenyl-1,3-dioxaneC12H16O2
  1199 Pentamethylbenzoic acidC12H16O2
  1200 2,2,6,6-Tetramethyl-3,5-heptanedioneC12H22O2


DHf: -55.6 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
Isonaphthoic acid
 H=-55.56 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.37053207  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.41835062  1  120.2529276  1    0.0000000  0     2     1     0
  C     1.37086550  1  120.4676049  1   -0.0134157  1     3     2     1
  C     1.42253393  1  120.3701576  1    0.0160083  1     4     3     2
  C     1.41278818  1  119.1447543  1    0.0112124  1     5     4     3
  C     1.42090508  1  119.3766581  1  179.9665742  1     6     5     4
  C     1.37413997  1  119.9165378  1    0.0088109  1     7     6     5
  C     1.42044885  1  120.8823265  1   -0.0006370  1     8     7     6
  C     1.36928073  1  119.9416866  1   -0.0043458  1     9     8     7
  C     1.46956673  1  121.8875072  1 -179.9927337  1     8     7     9
  O     1.20476271  1  128.2830623  1  179.9980159  1    11     8     7
  O     1.36216955  1  111.6861834  1 -179.9901106  1    11     8    12
  H     1.08957153  1  120.8946773  1 -179.9877000  1     1     2     3
  H     1.08868028  1  120.9207570  1  179.9921116  1     2     1     3
  H     1.08951109  1  118.7478465  1 -179.9919384  1     3     2     4
  H     1.08867443  1  120.8850712  1 -179.9985478  1     4     3     5
  H     1.09382428  1  119.0769305  1  179.9968464  1     7     6     8
  H     1.09377924  1  118.6741810  1 -179.9985306  1     9     8    10
  H     1.08903790  1  120.8396088  1 -179.9976810  1    10     9     8
  H     0.98903486  1  113.0477356  1  179.9961040  1    13    11     8