Accuracy

5,5-dimethyl-1,3-dioxane   1104 5,5-Dimethyl-1,3-dioxane

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    #  Species Formula
  1094 HydroquinoneC6H6O2
  1095 ResorcinolC6H6O2
  1096 1,3-CyclohexanedioneC6H8O2
  1097 1,4-CyclohexanedioneC6H8O2
  1098 2,4-HexanedioneC6H10O2
  1099 2-OxepanoneC6H10O2
  1100 3-Methyl-2,4-pentandioneC6H10O2
  1101 Ethyl-(E)-2-butenoateC6H10O2
  1102 1,1-Dimethoxy-2-buteneC6H12O2
  1103 4-Hydroxy-4-methylpentan-2-oneC6H12O2
  1104 5,5-Dimethyl-1,3-dioxane C6H12O2
  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-dioxaneC6H12O2
  1114 1,1-Diethoxy ethaneC6H14O2


ΔHf: -100.7 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
5,5-Dimethyl-1,3-dioxane
 H=-100.67 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.54260654 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.41539398 +1  110.7174720 +1    0.0000000 +0     2     1     0
  C     1.40650728 +1  113.1753462 +1  -56.4509906 +1     3     2     1
  O     1.40561239 +1  111.9892305 +1   57.8635880 +1     4     3     2
  C     1.41552443 +1  113.2533132 +1  -57.9312619 +1     5     4     3
  H     1.10482878 +1  104.3234551 +1  112.4586583 +1     4     3     5
  H     1.10459037 +1  102.5510493 +1  176.3542722 +1     6     5     4
  C     1.52912350 +1  109.6669239 +1  -66.4388270 +1     1     2     3
  C     1.52926514 +1  109.8272099 +1 -121.7731674 +1     1     2     9
  H     1.10297618 +1  112.1682807 +1 -122.4243926 +1     2     1     3
  H     1.10483652 +1  112.2252207 +1 -123.6417116 +1     2     1    11
  H     1.10238099 +1  110.5454664 +1  123.6960268 +1     4     3     7
  H     1.10287660 +1  109.2933271 +1  116.1444444 +1     6     5     8
  H     1.09437799 +1  111.8798121 +1  178.3765709 +1     9     1     2
  H     1.10143510 +1  110.1901394 +1 -119.4872430 +1     9     1    15
  H     1.09441728 +1  111.8672811 +1 -119.4453197 +1     9     1    16
  H     1.09658201 +1  111.2530165 +1 -179.4436099 +1    10     1     2
  H     1.09515511 +1  112.1213652 +1  120.4200888 +1    10     1    18
  H     1.09659914 +1  111.2587798 +1  120.4165384 +1    10     1    19