PM7 Accuracy

methyl 3,3-dimethylbutanoate   1151 Methyl 3,3-dimethylbutanoate

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    #  Species Formula
  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 pentanoateC7H14O2
  1151 Methyl 3,3-dimethylbutanoate C7H14O2
  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
  1161 2,4-Dimethylbenzoic acidC9H10O2


DHf: -122.3 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
Methyl 3,3-dimethylbutanoate
 H=-122.3 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53454565  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53280586  1  109.9409735  1    0.0000000  0     2     1     0
  C     1.53800010  1  109.4403325  1 -120.2442285  1     2     1     3
  C     1.55012331  1  109.9282912  1 -118.4087324  1     2     1     4
  C     1.49658884  1  111.6897513  1  -51.0159849  1     5     2     1
  O     1.20358722  1  129.0834587  1  -58.5302983  1     6     5     2
  O     1.36174865  1  109.1270268  1 -179.1397904  1     6     5     7
  C     1.42310096  1  116.2362083  1  179.9945632  1     8     6     5
  H     1.09699787  1  111.4949127  1  -54.4977862  1     1     2     3
  H     1.09503233  1  111.6973197  1 -120.3862741  1     1     2    10
  H     1.09537163  1  111.2445287  1 -120.2171313  1     1     2    11
  H     1.09999081  1  111.3927107  1   63.9092151  1     3     2     1
  H     1.09443777  1  111.8116605  1  119.7652359  1     3     2    13
  H     1.09460429  1  111.4033221  1  120.5124280  1     3     2    14
  H     1.09485342  1  111.6516848  1  -56.6356331  1     4     2     1
  H     1.09473084  1  111.6048362  1 -120.7798781  1     4     2    16
  H     1.09575096  1  110.9646100  1 -119.6195904  1     4     2    17
  H     1.11140467  1  109.7893426  1  122.9688281  1     5     2     6
  H     1.11038570  1  109.8810602  1  116.0965362  1     5     2    19
  H     1.09498959  1  110.1898753  1  -60.5021284  1     9     8     6
  H     1.09486305  1  110.0750675  1  121.9580584  1     9     8    21
  H     1.09564294  1  103.0260871  1  118.9710557  1     9     8    22