PM7 Accuracy

1,7-heptanediol   1154 1,7-Heptanediol

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    #  Species Formula
  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 hexanoateC7H14O2
  1153 1,3-DiethoxypropaneC7H16O2
  1154 1,7-Heptanediol C7H16O2
  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
  1163 2,6-Dimethylbenzoic acidC9H10O2
  1164 2-Ethylbenzoic acidC9H10O2


DHf: -114.1 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
1,7-Heptanediol
 H=-114.1 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42124763  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53101744  1  104.6107808  1    0.0000000  0     2     1     0
  C     1.53005076  1  110.5439638  1 -179.9133218  1     3     2     1
  C     1.53426125  1  110.5053818  1 -179.8814102  1     4     3     2
  C     1.53416471  1  110.6886849  1 -179.9068577  1     5     4     3
  C     1.53032737  1  110.4926552  1 -179.8705470  1     6     5     4
  C     1.53065657  1  110.5558024  1 -179.9164394  1     7     6     5
  O     1.42186821  1  104.4740148  1 -179.8668251  1     8     7     6
  H     0.97453505  1  110.4289634  1 -179.9743033  1     1     2     3
  H     1.10380484  1  108.9743464  1  120.0412885  1     2     1     3
  H     1.10383470  1  108.9504069  1  119.9250717  1     2     1    11
  H     1.10756240  1  109.4910541  1 -122.6677072  1     3     2     4
  H     1.10765609  1  109.4708172  1 -114.7460208  1     3     2    13
  H     1.10638363  1  110.1869766  1  121.7353744  1     4     3     5
  H     1.10642939  1  110.1690647  1  116.5968125  1     4     3    15
  H     1.10649132  1  110.0389526  1 -121.9290680  1     5     4     6
  H     1.10657846  1  110.0216029  1 -116.2098784  1     5     4    17
  H     1.10635057  1  109.9156799  1  121.8882588  1     6     5     7
  H     1.10638209  1  109.9006237  1  116.2901187  1     6     5    19
  H     1.10754156  1  110.9589114  1 -121.7947875  1     7     6     8
  H     1.10763954  1  110.9423494  1 -116.4856112  1     7     6    21
  H     1.10371982  1  112.1487552  1  117.8187817  1     8     7     9
  H     1.10355937  1  112.1565322  1  124.3584364  1     8     7    23
  H     0.97448121  1  110.4483585  1  179.9216168  1     9     8     7