Accuracy

trans 4,5-dimethyl-1,3-dioxane   1113 trans 4,5-Dimethyl-1,3-dioxane

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    #  Species Formula
  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-methylbutanoateC6H12O2
  1109 Methyl 2,2-dimethyl-propanoateC6H12O2
  1110 Methyl 3-methylbutanoateC6H12O2
  1111 Methyl pentanoateC6H12O2
  1112 t-Butyl acetateC6H12O2
  1113 trans 4,5-Dimethyl-1,3-dioxane C6H12O2
  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
  1119 DihydoxyphenylboraneH7BC6O2
  1120 3-(2-Furanyl)-2-propenalC7H6O2
  1121 Benzoic acidC7H6O2
  1122 Phenyl formateC7H6O2
  1123 TropoloneC7H6O2


ΔHf: -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