PM7 Accuracy

ethyl 2-pentynoate   1131 Ethyl 2-pentynoate

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    #  Species Formula
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2
  1128 3-Methyl-1,2-benzenediolC7H8O2
  1129 4-Methyl 1,2-BenzenediolC7H8O2
  1130 Ethyl 2-methylene-3-butenoateC7H10O2
  1131 Ethyl 2-pentynoate C7H10O2
  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


DHf: -59.8 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 2-pentynoate
 HR=NIST H=-59.8
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53298983  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.43233906  1  110.7904437  1    0.0000000  0     2     1     0
  C     1.21256588  1  143.6692258  1 -179.9662426  1     3     1     2
  C     1.41875169  1  178.9386833  1   -0.0341012  1     4     3     1
  O     1.36031765  1  110.1636435  1 -179.8778655  1     5     4     1
  C     1.43657436  1  115.5541090  1  179.9889029  1     6     5     4
  C     1.51995138  1  103.9903797  1  179.9932303  1     7     6     5
  O     1.20817773  1  127.7366317  1 -179.9966271  1     5     4     6
  H     1.09751714  1  111.4730413  1  -59.9409509  1     1     2     3
  H     1.09751637  1  111.4661879  1  119.7952294  1     1     2    10
  H     1.09549683  1  111.2393157  1  120.0900382  1     1     2    11
  H     1.11781898  1  109.9158939  1  122.4897169  1     2     1     3
  H     1.11776153  1  109.9341507  1  115.0439253  1     2     1    13
  H     1.10456627  1  108.6279378  1  120.5610535  1     7     6     8
  H     1.10459045  1  108.6395434  1  118.8467103  1     7     6    15
  H     1.09805846  1  111.3026850  1  -60.1858478  1     8     7     6
  H     1.09816070  1  111.2618425  1  119.0228404  1     8     7    17
  H     1.09547499  1  111.1450482  1  120.4679183  1     8     7    18