PM7 Accuracy

ethyl pentanoate   1150 Ethyl pentanoate

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    #  Species Formula
  1140 Ethyl 4-pentenoateC7H12O2
  1141 Ethyl trans-2-pentenoateC7H12O2
  1142 HeptanolactoneC7H12O2
  1143 Isopropyl 2-butenoateC7H12O2
  1144 Propyl (E)-2-butenoateC7H12O2
  1145 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1146 1,1-DimethoxycyclopentaneC7H14O2
  1147 1,1-Dimethylpropyl acetateC7H14O2
  1148 Ethyl 2-methylbutanoateC7H14O2
  1149 Ethyl 3-methylbutanoateC7H14O2
  1150 Ethyl pentanoate C7H14O2
  1151 Methyl 3,3-dimethylbutanoateC7H14O2
  1152 Methyl hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-HeptanediolC7H16O2
  1155 m-Methylbenzoic acidC8H8O2
  1156 Methyl benzoateC8H8O2
  1157 o-Methylbenzoic acidC8H8O2
  1158 p-Methylbenzoic acidC8H8O2
  1159 1,3-Dioxolane-2-phenylC9H10O2
  1160 2,3-Dimethylbenzoic acidC9H10O2


DHf: -121.2 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 pentanoate
 H=-121.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52017702  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.43631377  1  104.0579216  1    0.0000000  0     2     1     0
  C     1.35629380  1  116.2830820  1  179.9921935  1     3     2     1
  C     1.49861483  1  109.4253641  1  179.9464743  1     4     3     2
  C     1.53056257  1  110.1045148  1  179.8352054  1     5     4     3
  C     1.53308677  1  110.7630039  1 -179.9445793  1     6     5     4
  C     1.52850511  1  110.5699135  1 -179.9989506  1     7     6     5
  O     1.20375815  1  122.2263287  1 -179.9937050  1     4     3     5
  H     1.09787735  1  111.2835668  1   59.9036633  1     1     2     3
  H     1.09794422  1  111.2727825  1 -119.0957946  1     1     2    10
  H     1.09560592  1  111.1478879  1 -120.4410493  1     1     2    11
  H     1.10433332  1  113.0024873  1 -117.4408747  1     2     1     3
  H     1.10403927  1  113.0836657  1 -125.0830236  1     2     1    13
  H     1.11095193  1  109.8009025  1  122.4943178  1     5     4     6
  H     1.11114646  1  109.7789507  1  115.0836374  1     5     4    15
  H     1.10848838  1  110.1096191  1 -122.3986596  1     6     5     7
  H     1.10851645  1  110.1134734  1 -115.2295548  1     6     5    17
  H     1.10646359  1  110.1744356  1  121.7558829  1     7     6     8
  H     1.10655777  1  110.1723564  1  116.5215430  1     7     6    19
  H     1.09607492  1  111.5060603  1  -59.9836177  1     8     7     6
  H     1.09608022  1  111.4964536  1  120.1017080  1     8     7    21
  H     1.09541078  1  111.2971207  1  119.9390920  1     8     7    22