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	hartrees
Energy at 0K	-343.204767
Energy at 298.15K
HF Energy	-341.782479
Nuclear repulsion energy	271.858913

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.321	0.182
C2	-1.144	-0.660	0.182
C3	1.144	-0.660	0.182
O4	-1.158	0.669	-0.268
O5	1.158	0.669	-0.268
O6	0.000	-1.337	-0.268
H7	0.000	2.325	-0.231
H8	0.000	1.346	1.284
H9	-2.013	-1.162	-0.231
H10	-1.166	-0.673	1.284
H11	2.013	-1.162	-0.231
H12	1.166	-0.673	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2877	2.2877	1.4033	1.4033	2.6959	1.0854	1.1019	3.2232	2.5589	3.2232	2.5589
C2	2.2877		2.2877	1.4033	2.6959	1.4033	3.2232	2.5589	1.0854	1.1019	3.2232	2.5589
C3	2.2877	2.2877		2.6959	1.4033	1.4033	3.2232	2.5589	3.2232	2.5589	1.0854	1.1019
O4	1.4033	1.4033	2.6959		2.3160	2.3160	2.0210	2.0516	2.0210	2.0516	3.6619	3.0998
O5	1.4033	2.6959	1.4033	2.3160		2.3160	2.0210	2.0516	3.6619	3.0998	2.0210	2.0516
O6	2.6959	1.4033	1.4033	2.3160	2.3160		3.6619	3.0998	2.0210	2.0516	2.0210	2.0516
H7	1.0854	3.2232	3.2232	2.0210	2.0210	3.6619		1.8032	4.0262	3.5551	4.0262	3.5551
H8	1.1019	2.5589	2.5589	2.0516	2.0516	3.0998	1.8032		3.5551	2.3315	3.5551	2.3315
H9	3.2232	1.0854	3.2232	2.0210	3.6619	2.0210	4.0262	3.5551		1.8032	4.0262	3.5551
H10	2.5589	1.1019	2.5589	2.0516	3.0998	2.0516	3.5551	2.3315	1.8032		3.5551	2.3315
H11	3.2232	3.2232	1.0854	3.6619	2.0210	2.0210	4.0262	3.5551	4.0262	3.5551		1.8032
H12	2.5589	2.5589	1.1019	3.0998	2.0516	2.0516	3.5551	2.3315	3.5551	2.3315	1.8032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.192	C1	O5	C3	109.192
C2	O6	C3	109.192	O4	C1	O5	111.214
O4	C1	H7	107.914	O4	C1	H8	109.368
O4	C2	O6	111.214	O4	C2	H9	107.914
O4	C2	H10	109.368	O5	C1	H7	107.914
O5	C1	H8	109.368	O5	C3	O6	111.214
O5	C3	H11	107.914	O5	C3	H12	109.368
O6	C2	H9	107.914	O6	C2	H10	109.368
O6	C3	H11	107.914	O6	C3	H12	109.368
H7	C1	H8	111.055	H9	C2	H10	111.055
H11	C3	H12	111.055

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

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

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