PM7 Accuracy

methyl hexanoate   1152 Methyl hexanoate

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    #  Species Formula
  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-dimethylbutanoateC7H14O2
  1152 Methyl hexanoate C7H14O2
  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
  1162 2,5-Dimethylbenzoic acidC9H10O2


DHf: -118.0 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 hexanoate
 H=-118.0 HR=NIST
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.09531961  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.42369374  1  109.9284531  1    0.0000000  0     2     1     0
  C     1.36107688  1  116.1323915  1  -62.0248380  1     3     2     1
  C     1.49824196  1  109.1428828  1 -179.9186377  1     4     3     2
  C     1.53076981  1  110.0927730  1  179.7741972  1     5     4     3
  C     1.53234644  1  110.6695835  1 -179.7650644  1     6     5     4
  C     1.53486466  1  110.4871732  1 -179.9275464  1     7     6     5
  O     1.20244313  1  122.2671007  1  179.9767606  1     4     3     5
  H     2.18322627  1   95.6329089  1  156.1810383  1     8     7     6
  H     1.76677783  1   66.1000543  1   92.4339146  1    10     8     7
  H     1.76564276  1   59.9971077  1   75.0941123  1    11    10     8
  H     1.09522858  1  110.3957909  1 -121.8086113  1     2     1     3
  H     1.09575990  1  111.5961330  1 -124.5097551  1     2     1    13
  H     1.11116890  1  109.8824805  1  122.4539129  1     5     4     6
  H     1.11135312  1  109.8414556  1  115.1677319  1     5     4    15
  H     1.10856266  1  110.0745168  1 -122.3746763  1     6     5     7
  H     1.10860725  1  110.0752756  1 -115.2887857  1     6     5    17
  H     1.10598182  1  110.2925285  1  121.6931016  1     7     6     8
  H     1.10606042  1  110.2687549  1  116.6425363  1     7     6    19
  H     1.10669501  1  110.0517002  1  145.9076794  1     8     7    10
  H     1.10671741  1  110.0400996  1  116.2419140  1     8     7    21
  C     1.09545451  1   36.2716070  1  -38.1501475  1    11    10    12