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	hartrees
Energy at 0K	-343.197403
Energy at 298.15K
HF Energy	-341.798127
Nuclear repulsion energy	271.340464

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.322	0.184
C2	-1.145	-0.661	0.184
C3	1.145	-0.661	0.184
O4	-1.162	0.671	-0.270
O5	1.162	0.671	-0.270
O6	0.000	-1.342	-0.270
H7	0.000	2.324	-0.226
H8	0.000	1.342	1.284
H9	-2.013	-1.162	-0.226
H10	-1.162	-0.671	1.284
H11	2.013	-1.162	-0.226
H12	1.162	-0.671	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2892	2.2892	1.4073	1.4073	2.7021	1.0830	1.0996	3.2230	2.5556	3.2230	2.5556
C2	2.2892		2.2892	1.4073	2.7021	1.4073	3.2230	2.5556	1.0830	1.0996	3.2230	2.5556
C3	2.2892	2.2892		2.7021	1.4073	1.4073	3.2230	2.5556	3.2230	2.5556	1.0830	1.0996
O4	1.4073	1.4073	2.7021		2.3243	2.3243	2.0211	2.0533	2.0211	2.0533	3.6662	3.1015
O5	1.4073	2.7021	1.4073	2.3243		2.3243	2.0211	2.0533	3.6662	3.1015	2.0211	2.0533
O6	2.7021	1.4073	1.4073	2.3243	2.3243		3.6662	3.1015	2.0211	2.0533	2.0211	2.0533
H7	1.0830	3.2230	3.2230	2.0211	2.0211	3.6662		1.8009	4.0252	3.5497	4.0252	3.5497
H8	1.0996	2.5556	2.5556	2.0533	2.0533	3.1015	1.8009		3.5497	2.3247	3.5497	2.3247
H9	3.2230	1.0830	3.2230	2.0211	3.6662	2.0211	4.0252	3.5497		1.8009	4.0252	3.5497
H10	2.5556	1.0996	2.5556	2.0533	3.1015	2.0533	3.5497	2.3247	1.8009		3.5497	2.3247
H11	3.2230	3.2230	1.0830	3.6662	2.0211	2.0211	4.0252	3.5497	4.0252	3.5497		1.8009
H12	2.5556	2.5556	1.0996	3.1015	2.0533	2.0533	3.5497	2.3247	3.5497	2.3247	1.8009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.841	C1	O5	C3	108.841
C2	O6	C3	108.841	O4	C1	O5	111.335
O4	C1	H7	107.791	O4	C1	H8	109.361
O4	C2	O6	111.335	O4	C2	H9	107.791
O4	C2	H10	109.361	O5	C1	H7	107.791
O5	C1	H8	109.361	O5	C3	O6	111.335
O5	C3	H11	107.791	O5	C3	H12	109.361
O6	C2	H9	107.791	O6	C2	H10	109.361
O6	C3	H11	107.791	O6	C3	H12	109.361
H7	C1	H8	111.196	H9	C2	H10	111.196
H11	C3	H12	111.196

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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