PM7 Accuracy

propyl (e)-2-butenoate   1144 Propyl (E)-2-butenoate

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    #  Species Formula
  1134 3,5-HeptanedioneC7H12O2
  1135 3-Ethyl-2,4-pentanedioneC7H12O2
  1136 5-Methyl-2,4-hexanedioneC7H12O2
  1137 Butyl 2-propenoateC7H12O2
  1138 Ethyl (Z)-2-pentenoateC7H12O2
  1139 Ethyl (Z)-3-pentenoateC7H12O2
  1140 Ethyl 4-pentenoateC7H12O2
  1141 Ethyl trans-2-pentenoateC7H12O2
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  1144 Propyl (E)-2-butenoate C7H12O2
  1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1146 1,1-DimethoxycyclopentaneC7H14O2
  1147 1,1-Dimethylpropyl acetateC7H14O2
  1148 Ethyl 2-methylbutanoateC7H14O2
  1149 Ethyl 3-methylbutanoateC7H14O2
  1150 Ethyl pentanoateC7H14O2
  1151 Methyl 3,3-dimethylbutanoateC7H14O2
  1152 Methyl hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-HeptanediolC7H16O2


DHf: -94.4 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
Propyl (E)-2-butenoate
 H=-94.4 HR=NIST
  C     0.00074742  1  -0.02939411  1  -0.00844819  1
  C     1.48280015  1   0.03496603  1  -0.05363172  1
  C     2.16617767  1   1.18568794  1  -0.00757238  1
  C     3.63107363  1   1.17520779  1  -0.05700305  1
  O     4.36500282  1   0.21919842  1  -0.13673382  1
  O     4.10654935  1   2.44553638  1  -0.00068504  1
  C     5.53332630  1   2.58728389  1  -0.04134491  1
  C     5.75565079  1   4.09781170  1   0.03699771  1
  C     7.24991683  1   4.40403227  1   0.00824912  1
  H    -0.40260630  1  -0.50726128  1  -0.91548828  1
  H    -0.47817402  1   0.95675031  1   0.07422920  1
  H    -0.34526220  1  -0.62710174  1   0.85020359  1
  H     1.99688535  1  -0.93113963  1  -0.12861545  1
  H     1.69946260  1   2.16622987  1   0.06671347  1
  H     5.96597329  1   2.04351122  1   0.81592773  1
  H     5.90434298  1   2.14559199  1  -0.98206598  1
  H     5.28817605  1   4.50077621  1   0.95672612  1
  H     5.23406516  1   4.60015283  1  -0.80094769  1
  H     7.77511141  1   3.93844733  1   0.85114065  1
  H     7.71950838  1   4.04262316  1  -0.91473555  1
  H     7.43449179  1   5.48325971  1   0.06618824  1