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	hartrees
Energy at 0K	-343.046976
Energy at 298.15K
HF Energy	-341.790044
Nuclear repulsion energy	271.471337

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.182
C2	-1.147	-0.662	0.182
C3	1.147	-0.662	0.182
O4	-1.160	0.670	-0.267
O5	1.160	0.670	-0.267
O6	0.000	-1.339	-0.267
H7	0.000	2.325	-0.237
H8	0.000	1.355	1.282
H9	-2.013	-1.162	-0.237
H10	-1.174	-0.678	1.282
H11	2.013	-1.162	-0.237
H12	1.174	-0.678	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2936	2.2936	1.4054	1.4054	2.7009	1.0849	1.1004	3.2268	2.5681	3.2268	2.5681
C2	2.2936		2.2936	1.4054	2.7009	1.4054	3.2268	2.5681	1.0849	1.1004	3.2268	2.5681
C3	2.2936	2.2936		2.7009	1.4054	1.4054	3.2268	2.5681	3.2268	2.5681	1.0849	1.1004
O4	1.4054	1.4054	2.7009		2.3194	2.3194	2.0212	2.0530	2.0212	2.0530	3.6639	3.1080
O5	1.4054	2.7009	1.4054	2.3194		2.3194	2.0212	2.0530	3.6639	3.1080	2.0212	2.0530
O6	2.7009	1.4054	1.4054	2.3194	2.3194		3.6639	3.1080	2.0212	2.0530	2.0212	2.0530
H7	1.0849	3.2268	3.2268	2.0212	2.0212	3.6639		1.8024	4.0265	3.5638	4.0265	3.5638
H8	1.1004	2.5681	2.5681	2.0530	2.0530	3.1080	1.8024		3.5638	2.3475	3.5638	2.3475
H9	3.2268	1.0849	3.2268	2.0212	3.6639	2.0212	4.0265	3.5638		1.8024	4.0265	3.5638
H10	2.5681	1.1004	2.5681	2.0530	3.1080	2.0530	3.5638	2.3475	1.8024		3.5638	2.3475
H11	3.2268	3.2268	1.0849	3.6639	2.0212	2.0212	4.0265	3.5638	4.0265	3.5638		1.8024
H12	2.5681	2.5681	1.1004	3.1080	2.0530	2.0530	3.5638	2.3475	3.5638	2.3475	1.8024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.371	C1	O5	C3	109.371
C2	O6	C3	109.371	O4	C1	O5	111.213
O4	C1	H7	107.821	O4	C1	H8	109.426
O4	C2	O6	111.213	O4	C2	H9	107.821
O4	C2	H10	109.426	O5	C1	H7	107.821
O5	C1	H8	109.426	O5	C3	O6	111.213
O5	C3	H11	107.821	O5	C3	H12	109.426
O6	C2	H9	107.821	O6	C2	H10	109.426
O6	C3	H11	107.821	O6	C3	H12	109.426
H7	C1	H8	111.124	H9	C2	H10	111.124
H11	C3	H12	111.124

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

using model chemistry: QCISD/aug-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/aug-cc-pVTZ

States and conformations

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