PM7 Accuracy

ethyl 2-methylbutanoate   1148 Ethyl 2-methylbutanoate

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    #  Species Formula
  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
  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-methylbutanoate C7H14O2
  1149 Ethyl 3-methylbutanoateC7H14O2
  1150 Ethyl pentanoateC7H14O2
  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


DHf: -123.3 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 2-methylbutanoate
 H=-123.35 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52013535  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.42813475  1  109.9419458  1    0.0000000  0     2     1     0
  C     1.35546937  1  117.7915423  1   76.1000814  1     3     2     1
  C     1.51208048  1  109.3487373  1 -177.8169811  1     4     3     2
  C     1.53830210  1  107.9744036  1 -126.1592220  1     5     4     3
  H     1.10847796  1  109.9807102  1   43.9256737  1     6     5     4
  C     1.52675569  1  111.4074144  1  121.8839926  1     6     5     7
  O     1.20295138  1  122.8446909  1 -179.3613091  1     4     3     5
  H     1.09650325  1  111.3709787  1   51.6635871  1     1     2     3
  H     1.09986781  1  110.9858721  1 -119.5878902  1     1     2    10
  H     1.09532025  1  111.4415026  1 -119.7904244  1     1     2    11
  H     1.10641981  1  112.7596191  1 -112.5438439  1     2     1     3
  H     1.10482212  1  112.3750515  1 -125.2408038  1     2     1    13
  H     1.11984359  1  109.9991470  1  119.3517009  1     5     4     6
  C     1.52870921  1  107.4607269  1  119.1637731  1     5     4    15
  H     1.10885674  1  109.7967170  1  122.6685295  1     6     5     8
  H     1.09661326  1  111.6086865  1  -62.6056069  1    16     5     4
  H     1.09896535  1  111.5159685  1  120.2884848  1    16     5    18
  H     1.09665952  1  111.0777757  1  119.7653000  1    16     5    19
  H     1.09590203  1  111.6803657  1   59.5643659  1     8     6     5
  H     1.09608824  1  111.6217600  1 -120.4396359  1     8     6    21
  H     1.09652554  1  111.0295423  1 -119.7957436  1     8     6    22