PM7 Accuracy

ethyl 4-pentynoate   1133 Ethyl 4-pentynoate

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    #  Species Formula
  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-pentynoateC7H10O2
  1132 Ethyl 3-pentynoateC7H10O2
  1133 Ethyl 4-pentynoate C7H10O2
  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
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2


DHf: -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