Accuracy

ethyl 2-pentynoate   1127 Ethyl 2-pentynoate

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    #  Species Formula
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2
  1124 3-Methyl-1,2-benzenediolC7H8O2
  1125 4-Methyl 1,2-BenzenediolC7H8O2
  1126 Ethyl 2-methylene-3-butenoateC7H10O2
  1127 Ethyl 2-pentynoate C7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoateC7H10O2
  1130 3,5-HeptanedioneC7H12O2
  1131 3-Ethyl-2,4-pentanedioneC7H12O2
  1132 5-Methyl-2,4-hexanedioneC7H12O2
  1133 Butyl 2-propenoateC7H12O2
  1134 Ethyl (Z)-2-pentenoateC7H12O2
  1135 Ethyl (Z)-3-pentenoateC7H12O2
  1136 Ethyl 4-pentenoateC7H12O2
  1137 Ethyl trans-2-pentenoateC7H12O2


ΔHf: -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