Accuracy

ethyl 4-pentynoate   1129 Ethyl 4-pentynoate

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    #  Species Formula
  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-pentynoateC7H10O2
  1128 Ethyl 3-pentynoateC7H10O2
  1129 Ethyl 4-pentynoate C7H10O2
  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
  1138 HeptanolactoneC7H12O2
  1139 Isopropyl 2-butenoateC7H12O2


ΔHf: -55.7 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 4-pentynoate
 HR=NIST H=-55.7
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.21033476 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.43304467 +1  179.8431023 +1    0.0000000 +0     2     1     0
  C     1.53599898 +1  110.7661798 +1 -177.3636660 +1     3     2     1
  C     1.49840534 +1  109.8966032 +1 -179.7784820 +1     4     3     2
  O     1.35422104 +1  109.4360176 +1 -179.9791155 +1     5     4     3
  O     1.20425805 +1  127.9300034 +1 -179.9973648 +1     5     4     6
  C     1.43662212 +1  116.2878942 +1 -179.9791384 +1     6     5     4
  H     1.02690645 +1  179.8622925 +1  179.6690864 +1     1     2     4
  H     1.11899326 +1  110.9733762 +1  122.4028577 +1     3     2     4
  H     1.11904159 +1  110.9861339 +1  115.2073368 +1     3     2    10
  H     1.11182532 +1  110.8018630 +1  122.0280978 +1     4     3     5
  H     1.11192326 +1  110.7724439 +1  116.0157335 +1     4     3    12
  H     1.10450972 +1  108.4233580 +1  -59.4948094 +1     8     6     5
  H     1.10444031 +1  108.4687629 +1  118.6860255 +1     8     6    14
  C     1.51926284 +1  104.1815582 +1  120.6680513 +1     8     6    15
  H     1.09589278 +1  111.1287975 +1 -179.7488865 +1    16     8     6
  H     1.09814725 +1  111.3506437 +1  120.4217753 +1    16     8    17
  H     1.09809986 +1  111.3535296 +1  119.1395801 +1    16     8    18