PM7 Accuracy

trans 4,5-dimethyl-1,3-dioxane   1117 trans 4,5-Dimethyl-1,3-dioxane

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    #  Species Formula
  1107 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1108 5,5-Dimethyl-1,3-dioxaneC6H12O2
  1109 cis-2,4-Dimethyl-1,3-dioxaneC6H12O2
  1110 Ethyl butanoateC6H12O2
  1111 Hexanoic acidC6H12O2
  1112 Methyl 2-methylbutanoateC6H12O2
  1113 Methyl 2,2-dimethyl-propanoateC6H12O2
  1114 Methyl 3-methylbutanoateC6H12O2
  1115 Methyl pentanoateC6H12O2
  1116 t-Butyl acetateC6H12O2
  1117 trans 4,5-Dimethyl-1,3-dioxane C6H12O2
  1118 1,1-Diethoxy ethaneC6H14O2
  1119 1,1-Dimethoxy-butaneC6H14O2
  1120 1,2-Diethoxy ethaneC6H14O2
  1121 1,6-HexanediolC6H14O2
  1122 2,3-Dimethyl-2,3-butanediolC6H14O2
  1123 DihydoxyphenylboraneH7BC6O2
  1124 3-(2-Furanyl)-2-propenalC7H6O2
  1125 Benzoic acidC7H6O2
  1126 Phenyl formateC7H6O2
  1127 TropoloneC7H6O2


DHf: -98.2 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
trans 4,5-Dimethyl-1,3-dioxane
 H=-98.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.54326555  1    0.0000000  0    0.0000000  0     1     0     0
  O     1.42618095  1  108.8784468  1    0.0000000  0     2     1     0
  C     1.40230380  1  113.6772609  1  -56.9340385  1     3     2     1
  O     1.40778890  1  111.8657448  1   58.8598703  1     4     3     2
  C     1.41471808  1  112.7976802  1  -58.1508608  1     5     4     3
  H     1.10567151  1  104.4774653  1  112.2320756  1     4     3     5
  H     1.10533558  1  102.7503718  1  176.4340757  1     6     5     4
  H     1.11694732  1  108.3667365  1  -64.1753335  1     1     2     3
  C     1.52451071  1  111.6113727  1 -121.4056820  1     1     2     9
  H     1.11200994  1  111.2674762  1 -119.1990009  1     2     1     3
  C     1.52589979  1  112.9935194  1 -126.4524037  1     2     1    11
  H     1.10261539  1  110.8634880  1  124.0173837  1     4     3     7
  H     1.10362580  1  109.5342710  1  116.0433743  1     6     5     8
  H     1.09342889  1  111.6446395  1   63.2661143  1    12     2     1
  H     1.09812695  1  111.0297709  1 -121.0426129  1    12     2    15
  H     1.09810614  1  110.6634134  1 -118.2424880  1    12     2    16
  H     1.09590543  1  112.0327948  1  -57.1919788  1    10     1     2
  H     1.09695713  1  111.3909945  1  120.3555749  1    10     1    18
  H     1.09704390  1  111.2860521  1  119.2737274  1    10     1    19