PM7 Accuracy

cyclohexyl butanoate   1186 Cyclohexyl butanoate

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

   

    #  Species Formula
  1176 2,3,5-Trimethylbenzoic acidC10H12O2
  1177 2,3,6-Trimethylbenzoic acidC10H12O2
  1178 2,4,5-Trimethylbenzoic acidC10H12O2
  1179 2,4,6-Trimethylbenzoic acidC10H12O2
  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 butanoate C10H18O2
  1187 Ethyl octanoateC10H20O2
  1188 1,10-DecanediolC10H22O2
  1189 1-Naphthoic acidC11H8O2
  1190 Isonaphthoic acidC11H8O2
  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


DHf: -130.4 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
Cyclohexyl butanoate
 H=-130.4 HR=NIST
  C    -0.02785414  1  -0.02949862  1  -0.11786350  1
  C     1.48533747  1  -0.14810860  1   0.09274516  1
  C     2.09116611  1   1.24869714  1   0.25749474  1
  C     1.79113510  1   2.15794999  1  -0.94072387  1
  C     0.27484106  1   2.25801313  1  -1.13604504  1
  C    -0.33587458  1   0.86303565  1  -1.32794989  1
  O     3.52357413  1   1.12912701  1   0.22592103  1
  C     4.16043798  1   0.77009077  1   1.36600556  1
  O     3.57704228  1   0.53824757  1   2.39288263  1
  C     5.63635891  1   0.73218230  1   1.10459245  1
  C     6.39502853  1   0.30694530  1   2.36489187  1
  C     7.89828075  1   0.26916621  1   2.10109753  1
  H    -0.46859181  1  -1.03291448  1  -0.26223006  1
  H    -0.50595707  1   0.38410306  1   0.79051506  1
  H     1.70853213  1  -0.76183433  1   0.98671560  1
  H     1.95682234  1  -0.66824909  1  -0.76134618  1
  H     1.79135882  1   1.71463950  1   1.22074384  1
  H     2.23689123  1   3.15653048  1  -0.78278900  1
  H     2.27691210  1   1.75348036  1  -1.84951400  1
  H     0.04837274  1   2.89724804  1  -2.00902984  1
  H    -0.18892477  1   2.75789281  1  -0.26464710  1
  H    -1.42800434  1   0.94107209  1  -1.47651759  1
  H     0.06691395  1   0.39992100  1  -2.24842763  1
  H     5.97777289  1   1.73041657  1   0.75556430  1
  H     5.85167257  1   0.04208897  1   0.26124886  1
  H     6.16655252  1   1.00092986  1   3.19905405  1
  H     6.03815427  1  -0.68504405  1   2.70783598  1
  H     8.28151399  1   1.25219692  1   1.80435284  1
  H     8.15116102  1  -0.43948111  1   1.30437851  1
  H     8.44980284  1  -0.03817617  1   2.99776496  1