PM7 Accuracy

isopropyl 2-butenoate   1143 Isopropyl 2-butenoate

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    #  Species Formula
  1133 Ethyl 4-pentynoateC7H10O2
  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-butenoate C7H12O2
  1144 Propyl (E)-2-butenoateC7H12O2
  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


DHf: -98.2 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
Isopropyl 2-butenoate
 H=-98.2 HR=NIST
  C     0.00509249  1  -0.01614646  1  -0.00145996  1
  C     1.48810010  1   0.04059593  1  -0.03348347  1
  C     2.17207392  1   1.18916147  1   0.04288163  1
  C     3.63905393  1   1.18023629  1   0.00439102  1
  O     4.36859510  1   0.22196892  1  -0.09516081  1
  O     4.10755031  1   2.44715305  1   0.09058112  1
  C     5.53460931  1   2.63888700  1   0.07667665  1
  C     6.06605404  1   2.37040135  1   1.47900350  1
  C     5.67306724  1   4.09877989  1  -0.34619306  1
  H    -0.39663765  1  -0.49166940  1  -0.91012637  1
  H    -0.46341845  1   0.97540350  1   0.07678828  1
  H    -0.35286091  1  -0.61041346  1   0.85418250  1
  H     1.99969279  1  -0.92487875  1  -0.12366859  1
  H     1.70209392  1   2.16715895  1   0.13413015  1
  H     5.98028935  1   1.94558182  1  -0.67179761  1
  H     5.52590643  1   2.95884445  1   2.23038041  1
  H     5.94437472  1   1.31056683  1   1.74448878  1
  H     7.13042050  1   2.61355727  1   1.55861282  1
  H     5.15150325  1   4.76678531  1   0.35112899  1
  H     5.23087272  1   4.26206636  1  -1.33739768  1
  H     6.72350817  1   4.40137797  1  -0.38519326  1