PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ethyl trans-2-pentenoate   1139 Ethyl trans-2-pentenoate

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    #  Species Formula
  1129 Ethyl 2-pentynoateC7H10O2
  1130 Ethyl 3-pentynoateC7H10O2
  1131 Ethyl 4-pentynoateC7H10O2
  1132 3,5-HeptanedioneC7H12O2
  1133 3-Ethyl-2,4-pentanedioneC7H12O2
  1134 5-Methyl-2,4-hexanedioneC7H12O2
  1135 Butyl 2-propenoateC7H12O2
  1136 Ethyl (Z)-2-pentenoateC7H12O2
  1137 Ethyl (Z)-3-pentenoateC7H12O2
  1138 Ethyl 4-pentenoateC7H12O2
  1139 Ethyl trans-2-pentenoate C7H12O2
  1140 HeptanolactoneC7H12O2
  1141 Isopropyl 2-butenoateC7H12O2
  1142 Propyl (E)-2-butenoateC7H12O2
  1143 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1144 1,1-DimethoxycyclopentaneC7H14O2
  1145 1,1-Dimethylpropyl acetateC7H14O2
  1146 Ethyl 2-methylbutanoateC7H14O2
  1147 Ethyl 3-methylbutanoateC7H14O2
  1148 Ethyl pentanoateC7H14O2
  1149 Methyl 3,3-dimethylbutanoateC7H14O2


ΔHf: -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