PM7 Accuracy

ethyl trans-2-pentenoate   1141 Ethyl trans-2-pentenoate

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    #  Species Formula
  1131 Ethyl 2-pentynoateC7H10O2
  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-pentenoate C7H12O2
  1142 HeptanolactoneC7H12O2
  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


DHf: -94.2 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
Ethyl trans-2-pentenoate
 H=-94.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52052204  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.43598172  1  104.0735649  1    0.0000000  0     2     1     0
  C     1.35713268  1  115.9465285  1 -179.9054892  1     3     2     1
  O     1.20862438  1  121.8878854  1    0.0240144  1     4     3     2
  C     1.46527987  1  110.3520028  1  179.9905877  1     4     3     5
  C     1.33998172  1  119.9029126  1 -179.8954108  1     6     4     3
  C     1.49062988  1  122.5304548  1 -179.9823733  1     7     6     4
  C     1.52802445  1  112.0792471  1 -179.7927777  1     8     7     6
  H     1.09793055  1  111.2281955  1   59.8829652  1     1     2     3
  H     1.09798521  1  111.2232038  1 -119.0297532  1     1     2    10
  H     1.09539823  1  111.1426295  1 -120.4737058  1     1     2    11
  H     1.10417600  1  112.9803015  1  117.5345406  1     2     1     3
  H     1.10403724  1  113.0418593  1  124.9085852  1     2     1    13
  H     1.08798858  1  116.2542547  1 -179.9980608  1     6     4     7
  H     1.09645455  1  121.0931027  1  179.9804795  1     7     6     8
  H     1.11262500  1  109.9996600  1 -122.5318712  1     8     7     9
  H     1.11267272  1  109.9985610  1 -114.9727534  1     8     7    17
  H     1.09673855  1  111.6132304  1  -60.0815363  1     9     8     7
  H     1.09674267  1  111.5944456  1  120.3785585  1     9     8    19
  H     1.09611570  1  111.3294121  1  119.7974333  1     9     8    20