Accuracy

1,4-dioxan-2,5-dione   1176 1,4-Dioxan-2,5-dione

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    #  Species Formula
  1166 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1167 Pro-pro (Geo)C10H16N2O3
  1168 Val-val (Geo)C10H20N2O3
  1169 Ile-ile (Geo)C12H24N2O3
  1170 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1171 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1172 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1173 2,4,6-Trimethoxy-s-triazineC6H9N3O3
  1174 Oxalic acidC2H2O4
  1175 DioxybismethanolC2H6O4
  1176 1,4-Dioxan-2,5-dione C4H4O4
  1177 Dimethyl oxalateC4H6O4
  1178 1,3,5,7-TetroxaneC4H8O4
  1179 Dimethyl malonateC5H8O4
  1180 Ethylmalonic acidC5H8O4
  1181 Methylene diacetateC5H8O4
  1182 TetramethoxymethaneC5H12O4
  1183 Dimethyl methylmalonateC6H10O4
  1184 1,1-DiacetoxyethaneC6H10O4
  1185 Diethyl malonateC7H12O4
  1186 Dimethyl dimethylmalonateC7H12O4


ΔHf: -146.3 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.
  

1,4-Dioxan-2,5-dione
 H=-146.3 HR=NIST
  C    -0.00471345 +1  -0.00163024 +1  -0.03243798 +1
  O     1.35922146 +1   0.03783921 +1   0.08088907 +1
  C     2.01862825 +1   1.18923358 +1  -0.40754452 +1
  C     1.32744076 +1   2.46947764 +1  -0.02010573 +1
  O    -0.03818548 +1   2.43073017 +1   0.07366288 +1
  C    -0.69091152 +1   1.27998793 +1  -0.42593331 +1
  O    -0.54299039 +1  -1.04639013 +1   0.19923479 +1
  O     1.86256310 +1   3.51329373 +1   0.22240432 +1
  H     2.13802853 +1   1.10322561 +1  -1.50603729 +1
  H     3.02540066 +1   1.11124163 +1   0.06535001 +1
  H    -1.70379523 +1   1.35682812 +1   0.03470004 +1
  H    -0.79638920 +1   1.36818454 +1  -1.52590563 +1