PM7 Accuracy

ethyl 3-pentynoate   1132 Ethyl 3-pentynoate

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    #  Species Formula
  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-pentynoateC7H10O2
  1132 Ethyl 3-pentynoate C7H10O2
  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
  1142 HeptanolactoneC7H12O2


DHf: -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