Accuracy

ethyl 3-pentynoate   1128 Ethyl 3-pentynoate

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    #  Species Formula
  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-pentynoateC7H10O2
  1128 Ethyl 3-pentynoate C7H10O2
  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
  1138 HeptanolactoneC7H12O2


ΔHf: -56.8 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 3-pentynoate
 HR=NIST H=-56.8
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.42781027 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.21179157 +1  179.9108155 +1  180.0000000 +0     2     1     0
  C     1.42931011 +1  179.9551288 +1 -173.4428133 +1     3     2     1
  C     1.50869389 +1  111.1557196 +1  174.0957721 +1     4     3     2
  O     1.35872231 +1  108.1985364 +1 -179.8551791 +1     5     4     3
  C     1.43569121 +1  116.2577021 +1 -179.9915466 +1     6     5     4
  C     1.51983083 +1  104.2001157 +1 -179.9976067 +1     7     6     5
  O     1.20042475 +1  129.3424638 +1 -179.9938582 +1     5     4     6
  H     1.10659286 +1  111.8007204 +1  -60.1864491 +1     1     2     5
  H     1.10661802 +1  111.7969153 +1  119.5797851 +1     1     2    10
  H     1.10512612 +1  112.1332072 +1  120.2040785 +1     1     2    11
  H     1.12122558 +1  111.2742645 +1  121.9979082 +1     4     3     5
  H     1.12135955 +1  111.2555971 +1  116.0629615 +1     4     3    13
  H     1.10447126 +1  108.4619562 +1  120.6211464 +1     7     6     8
  H     1.10444580 +1  108.4722296 +1  118.7306075 +1     7     6    15
  H     1.09789962 +1  111.3428933 +1  -60.3371009 +1     8     7     6
  H     1.09804763 +1  111.3022911 +1  119.1568788 +1     8     7    17
  H     1.09569624 +1  111.1230819 +1  120.3969896 +1     8     7    18