PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

1,3,5-trioxane   1317 1,3,5-Trioxane

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    #  Species Formula
  1307 Li(+)(H2O)3 (Geo)H6LiO3
  1308 Be3O3Be3O3
  1309 Boric acid, B(OH)3 (Geo)H3BO3
  1310 TrihydroxyboraneH3BO3
  1311 B2O3B2O3
  1312 Diboron trioxide (Geo)B2O3
  1313 B2O3H2H2B2O3
  1314 B2O3H2 (Geo)H2B2O3
  1315 B3O3H3H3B3O3
  1316 B3O3H3 (Geo)H3B3O3
  1317 1,3,5-Trioxane C3H6O3
  1318 Methyl hydroxyacetateC3H6O3
  1319 GlycerolC3H8O3
  1320 Trimethoxyborane (Geo)H9BC3O3
  1321 TrimethoxyboraneH9BC3O3
  1322 Maleic anhydrideC4H2O3
  1323 Acetic anhydrideC4H6O3
  1324 TrimethoxymethaneC4H10O3
  1325 2,5,8-TrioxanonaneC6H14O3
  1326 TriethoxyboraneH15BC6O3
  1327 m-Salicylic acidC7H6O3


ΔHf: -111.3 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.
  
 PM7
1,3,5-Trioxane
 H=-111.32 HR=NIST
  O    -0.00666142 +1  -0.05573144 +1  -0.04525267 +1
  C     1.40222272 +1   0.00628430 +1   0.01342685 +1
  O     1.85871252 +1   1.33613513 +1   0.04045411 +1
  C     1.48579825 +1   2.07110313 +1  -1.10479766 +1
  O     0.27660117 +1   1.60215423 +1  -1.65997010 +1
  C    -0.59151630 +1   1.04750532 +1  -0.70344648 +1
  H     1.80679528 +1  -0.53672774 +1  -0.85794374 +1
  H     1.67761067 +1  -0.40887822 +1   0.99966900 +1
  H     2.22990427 +1   1.93622723 +1  -1.90832389 +1
  H     1.36924208 +1   3.10828830 +1  -0.74483358 +1
  H    -0.86859552 +1   1.79381487 +1   0.06038051 +1
  H    -1.43026097 +1   0.63393060 +1  -1.29107709 +1