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	hartrees
Energy at 0K	-343.157547
Energy at 298.15K
HF Energy	-341.784435
Nuclear repulsion energy	271.874986

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.318	0.183
C2	-1.141	-0.659	0.183
C3	1.141	-0.659	0.183
O4	-1.161	0.670	-0.270
O5	1.161	0.670	-0.270
O6	0.000	-1.340	-0.270
H7	0.000	2.320	-0.223
H8	0.000	1.338	1.282
H9	-2.009	-1.160	-0.223
H10	-1.158	-0.669	1.282
H11	2.009	-1.160	-0.223
H12	1.158	-0.669	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2828	2.2828	1.4044	1.4044	2.6965	1.0815	1.0985	3.2162	2.5486	3.2162	2.5486
C2	2.2828		2.2828	1.4044	2.6965	1.4044	3.2162	2.5486	1.0815	1.0985	3.2162	2.5486
C3	2.2828	2.2828		2.6965	1.4044	1.4044	3.2162	2.5486	3.2162	2.5486	1.0815	1.0985
O4	1.4044	1.4044	2.6965		2.3211	2.3211	2.0180	2.0496	2.0180	2.0496	3.6607	3.0948
O5	1.4044	2.6965	1.4044	2.3211		2.3211	2.0180	2.0496	3.6607	3.0948	2.0180	2.0496
O6	2.6965	1.4044	1.4044	2.3211	2.3211		3.6607	3.0948	2.0180	2.0496	2.0180	2.0496
H7	1.0815	3.2162	3.2162	2.0180	2.0180	3.6607		1.7971	4.0189	3.5412	4.0189	3.5412
H8	1.0985	2.5486	2.5486	2.0496	2.0496	3.0948	1.7971		3.5412	2.3167	3.5412	2.3167
H9	3.2162	1.0815	3.2162	2.0180	3.6607	2.0180	4.0189	3.5412		1.7971	4.0189	3.5412
H10	2.5486	1.0985	2.5486	2.0496	3.0948	2.0496	3.5412	2.3167	1.7971		3.5412	2.3167
H11	3.2162	3.2162	1.0815	3.6607	2.0180	2.0180	4.0189	3.5412	4.0189	3.5412		1.7971
H12	2.5486	2.5486	1.0985	3.0948	2.0496	2.0496	3.5412	2.3167	3.5412	2.3167	1.7971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.727	C1	O5	C3	108.727
C2	O6	C3	108.727	O4	C1	O5	111.455
O4	C1	H7	107.837	O4	C1	H8	109.333
O4	C2	O6	111.455	O4	C2	H9	107.837
O4	C2	H10	109.333	O5	C1	H7	107.837
O5	C1	H8	109.333	O5	C3	O6	111.455
O5	C3	H11	107.837	O5	C3	H12	109.333
O6	C2	H9	107.837	O6	C2	H10	109.334
O6	C3	H11	107.837	O6	C3	H12	109.334
H7	C1	H8	111.040	H9	C2	H10	111.040
H11	C3	H12	111.040

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₆O₃ (1,3,5-Trioxane)