PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ethyl 2-methylbutanoate   1146 Ethyl 2-methylbutanoate

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    #  Species Formula
  1136 Ethyl (Z)-2-pentenoateC7H12O2
  1137 Ethyl (Z)-3-pentenoateC7H12O2
  1138 Ethyl 4-pentenoateC7H12O2
  1139 Ethyl trans-2-pentenoateC7H12O2
  1140 HeptanolactoneC7H12O2
  1141 Isopropyl 2-butenoateC7H12O2
  1142 Propyl (E)-2-butenoateC7H12O2
  1143 (2a,4a,6b)-2,4,6-Trimethyl-1,3-dioxaneC7H14O2
  1144 1,1-DimethoxycyclopentaneC7H14O2
  1145 1,1-Dimethylpropyl acetateC7H14O2
  1146 Ethyl 2-methylbutanoate C7H14O2
  1147 Ethyl 3-methylbutanoateC7H14O2
  1148 Ethyl pentanoateC7H14O2
  1149 Methyl 3,3-dimethylbutanoateC7H14O2
  1150 Methyl hexanoateC7H14O2
  1151 1,3-DiethoxypropaneC7H16O2
  1152 1,7-HeptanediolC7H16O2
  1153 m-Methylbenzoic acidC8H8O2
  1154 Methyl benzoateC8H8O2
  1155 o-Methylbenzoic acidC8H8O2
  1156 p-Methylbenzoic acidC8H8O2


ΔHf: -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