Accuracy

methyl 2-methylbutanoate   1108 Methyl 2-methylbutanoate

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    #  Species Formula
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1105 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1106 Ethyl butanoateC6H12O2
  1107 Hexanoic acidC6H12O2
  1108 Methyl 2-methylbutanoate C6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2
  1115 1,1-Dimethoxy-butaneC6H14O2
  1116 1,2-Diethoxy ethaneC6H14O2
  1117 1,6-HexanediolC6H14O2
  1118 2,3-Dimethyl-2,3-butanediolC6H14O2


ΔHf: -117.7 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
Methyl 2-methylbutanoate
 H=-117.7 HR=NIST
  C    -0.00068111 +1   0.00231707 +1  -0.00922696 +1
  C     1.48423391 +1  -0.04433332 +1   0.34232895 +1
  C     2.00312711 +1   1.34462561 +1   0.75258201 +1
  C     3.51246164 +1   1.29276919 +1   0.77367339 +1
  O     4.00216203 +1   2.29145388 +1  -0.00780270 +1
  C     5.41855121 +1   2.39557690 +1  -0.09125482 +1
  O     4.22584466 +1   0.52254070 +1   1.35934154 +1
  C     1.53370178 +1   1.75443326 +1   2.14866224 +1
  H    -0.20331372 +1   0.71801383 +1  -0.81415070 +1
  H    -0.61050922 +1   0.29235663 +1   0.85399426 +1
  H    -0.35865185 +1  -0.97773841 +1  -0.34576413 +1
  H     2.06185209 +1  -0.42295650 +1  -0.52449468 +1
  H     1.66608497 +1  -0.77247073 +1   1.15849431 +1
  H     1.65927317 +1   2.10509886 +1   0.00511748 +1
  H     5.83870032 +1   2.60516663 +1   0.89801177 +1
  H     5.84381695 +1   1.47203200 +1  -0.49754272 +1
  H     5.56638040 +1   3.23886116 +1  -0.77579529 +1
  H     1.88851219 +1   1.05318558 +1   2.91716512 +1
  H     1.89765845 +1   2.75267214 +1   2.42079291 +1
  H     0.43866868 +1   1.77747671 +1   2.20517467 +1