PM7 Accuracy

1,4-dioxane   1085 1,4-Dioxane

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    #  Species Formula
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  1078 2-Butenoic acidC4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 DiacetylC4H6O2
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2
  1084 1,3 DioxanC4H8O2
  1085 1,4-Dioxane C4H8O2
  1086 Ethyl acetateC4H8O2
  1087 1,2-DimethoxyethaneC4H10O2
  1088 1,4 ButandiolC4H10O2
  1089 Diethyl peroxideC4H10O2
  1090 Dimethyl acetalC4H10O2
  1091 AcetylacetoneC5H8O2
  1092 Ethyl propionateC5H10O2
  1093 Isopropyl acetateC5H10O2
  1094 1,5 PentandiolC5H12O2
  1095 p-BenzoquinoneC6H4O2


DHf: -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).
  
 PM7
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