PM7 Accuracy

heptanolactone   1142 Heptanolactone

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    #  Species Formula
  1132 Ethyl 3-pentynoateC7H10O2
  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 Heptanolactone C7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  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


DHf: -98.3 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
Heptanolactone
 H=-98.3 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.41293677  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52858663  1  117.3424227  1    0.0000000  0     2     1     0
  C     1.52992816  1  114.4939668  1  -37.6074616  1     3     2     1
  C     1.53576685  1  115.2546449  1   65.6061977  1     4     3     2
  C     1.53439532  1  115.0583981  1   38.2098098  1     5     4     3
  C     1.53969521  1  114.4698831  1  -73.4938070  1     6     5     4
  C     1.36270715  1  123.6594068  1  -60.1893464  1     1     2     3
  O     1.20482754  1  114.7795781  1 -162.5302266  1     8     1     2
  H     1.10569591  1  107.8578230  1  126.6208719  1     2     1     3
  H     1.11266707  1   99.3277366  1  113.7888023  1     2     1    10
  H     1.10641789  1  111.0411029  1  124.8684068  1     3     2     4
  H     1.11168985  1  107.8593938  1  113.9489054  1     3     2    12
  H     1.10903695  1  108.4454381  1  122.5005040  1     4     3     5
  H     1.10930899  1  109.3350185  1  114.8185880  1     4     3    14
  H     1.10998456  1  108.4298280  1  121.8535554  1     5     4     6
  H     1.11007271  1  109.5932121  1  113.1636294  1     5     4    16
  H     1.10651129  1  109.7964276  1  123.6680805  1     6     5     7
  H     1.11061724  1  108.3105863  1  114.9279101  1     6     5    18
  H     1.10512646  1  111.5649038  1   96.0516902  1     7     6     5
  H     1.11282108  1  109.5030967  1  115.9292969  1     7     6    20