Accuracy
1,3,5-trioxane
1315 1,3,5-Trioxane
(Previous)
(Back)
(Next)
Geometry predicted using PM7
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