Accuracy

1,4-dioxane    921 1,4-Dioxane

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    #  Species Formula
   911 1,3-PropanediolC3H8O2
   912 Propylene glycolC3H8O2
   913 2-Butenoic acidC4H6O2
   914 2-Methyl-2-propenic acidC4H6O2
   915 DiacetylC4H6O2
   916 gamma ButyrolactoneC4H6O2
   917 Methyl 2-propenoateC4H6O2
   918 1,1 Dimethoxy etheneC4H8O2
   919 Ethyl acetateC4H8O2
   920 1,3 DioxanC4H8O2
   921 1,4-Dioxane C4H8O2
   922 Diethyl peroxideC4H10O2
   923 1,2-DimethoxyethaneC4H10O2
   924 Dimethyl acetalC4H10O2
   925 1,4 ButandiolC4H10O2
   926 AcetylacetoneC5H8O2
   927 Ethyl propionateC5H10O2
   928 Isopropyl acetateC5H10O2
   929 1,5 PentandiolC5H12O2
   930 p-BenzoquinoneC6H4O2
   931 p-Benzoquinone (Geo)C6H4O2


ΔHf: -75.5 kcal/mol,     REF: Assessment of Gaussian-3 and Density Functional Theories for a Larger Test Set" L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, Journal of Chemical Physics, 112, 7374 (2000).
  

1,4-Dioxane
 H=-75.5 HR=G3-99
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53167799 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.35393164 +1   89.9729206 +1    0.0000000 +0     1     2     0
  C     1.53177033 +1   89.9997885 +1   -0.2118240 +1     3     1     2
  O     1.41771013 +1  109.7948333 +1   28.2636594 +1     2     1     3
  O     1.41762568 +1  109.7831775 +1   28.0462551 +1     1     2     3
  H     1.10384344 +1  111.8350130 +1 -121.5949096 +1     1     2     6
  H     1.10364287 +1  112.7352324 +1 -124.3100061 +1     1     2     7
  H     1.10366405 +1  111.8243513 +1 -121.6837607 +1     2     1     5
  H     1.10372002 +1  112.6902255 +1 -124.1938291 +1     2     1     9
  H     1.10440664 +1  136.6184973 +1  124.0074180 +1     3     1     4
  H     1.10341001 +1   93.5874526 +1  124.0451587 +1     3     1    11
  H     1.10386061 +1  112.6834661 +1 -142.0772537 +1     4     3     1
  H     1.10384754 +1  111.8842032 +1 -124.1593800 +1     4     3    13