Accuracy

1,1,1-trinitroethane   1229 1,1,1-Trinitroethane

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    #  Species Formula
  1219 Tartronic acidC3H4O5
  1220 1,3,5,7,9-pentaoxecaneC5H10O5
  1221 3,5,7,9,11-Pentaoxa-tridecaneC8H18O5
  1222 15-Crown-5C10H20O5
  1223 Dinitrogen pentoxideN2O5
  1224 Trimethyl methanetricarboxylateC7H10O6
  1225 Triethyl methanetricarboxylateC10H16O6
  1226 Triethyl 1,1,1-ethanetricarboxylateC11H18O6
  1227 Trinitromethane (Geo)HCN3O6
  1228 TrinitromethaneHCN3O6
  1229 1,1,1-Trinitroethane C2H3N3O6
  1230 2,4,6-TrinitrotolueneC7H5N3O6
  1231 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1232 2,4,6-TrinitroanisoleC7H5N3O7
  1233 2,4,6-TrinitrophenetoleC8H7N3O7
  1234 TetraethylpyromellitateC18H22O8
  1235 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1236 TetranitromethaneCN4O8
  1237 Glycerol trinitrateC3H5N3O9
  1238 Pentaerythritol tetranitrateC5H8N4O12
  1239 HexanitroethaneC2N6O12


ΔHf: -12.4 kcal/mol,     REF: B. I. Istomin, V. Palm, Reakts. Sposobnosi Org. Soedin., 10, 583 (1973).
  

1,1,1-Trinitroethane
 H=-12.4 HR=IP1973
  N     0.02237433 +1   0.03429056 +1   0.00476856 +1
  C     1.55946330 +1  -0.00787450 +1  -0.02987701 +1
  N     2.08551364 +1   1.43658449 +1   0.01958652 +1
  O     1.29030849 +1   2.29670801 +1   0.30937358 +1
  N     2.04859467 +1  -0.75219084 +1   1.22486878 +1
  C     2.04412864 +1  -0.70735709 +1  -1.27721824 +1
  O     3.25516201 +1   1.57331196 +1  -0.25203112 +1
  O    -0.51412570 +1   0.33871637 +1  -1.03444730 +1
  O    -0.50462012 +1  -0.24768995 +1   1.05311423 +1
  O     1.92603673 +1  -1.95433953 +1   1.19439681 +1
  O     2.51294833 +1  -0.07924842 +1   2.11210058 +1
  H     1.58278854 +1  -0.29921494 +1  -2.19557284 +1
  H     1.81497587 +1  -1.78962334 +1  -1.26690338 +1
  H     3.13871848 +1  -0.61999453 +1  -1.40858557 +1