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	hartrees
Energy at 0K	-343.206349
Energy at 298.15K
HF Energy	-341.782363
Nuclear repulsion energy	271.783374

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.321	0.182
C2	-1.144	-0.661	0.182
C3	1.144	-0.661	0.182
O4	-1.158	0.669	-0.269
O5	1.158	0.669	-0.269
O6	0.000	-1.338	-0.269
H7	0.000	2.325	-0.230
H8	0.000	1.345	1.284
H9	-2.014	-1.162	-0.230
H10	-1.165	-0.673	1.284
H11	2.014	-1.162	-0.230
H12	1.165	-0.673	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2881	2.2881	1.4038	1.4038	2.6966	1.0855	1.1019	3.2237	2.5582	3.2237	2.5582
C2	2.2881		2.2881	1.4038	2.6966	1.4038	3.2237	2.5582	1.0855	1.1019	3.2237	2.5582
C3	2.2881	2.2881		2.6966	1.4038	1.4038	3.2237	2.5582	3.2237	2.5582	1.0855	1.1019
O4	1.4038	1.4038	2.6966		2.3168	2.3168	2.0215	2.0518	2.0215	2.0518	3.6628	3.0996
O5	1.4038	2.6966	1.4038	2.3168		2.3168	2.0215	2.0518	3.6628	3.0996	2.0215	2.0518
O6	2.6966	1.4038	1.4038	2.3168	2.3168		3.6628	3.0996	2.0215	2.0518	2.0215	2.0518
H7	1.0855	3.2237	3.2237	2.0215	2.0215	3.6628		1.8038	4.0270	3.5546	4.0270	3.5546
H8	1.1019	2.5582	2.5582	2.0518	2.0518	3.0996	1.8038		3.5546	2.3297	3.5546	2.3297
H9	3.2237	1.0855	3.2237	2.0215	3.6628	2.0215	4.0270	3.5546		1.8038	4.0270	3.5546
H10	2.5582	1.1019	2.5582	2.0518	3.0996	2.0518	3.5546	2.3297	1.8038		3.5546	2.3297
H11	3.2237	3.2237	1.0855	3.6628	2.0215	2.0215	4.0270	3.5546	4.0270	3.5546		1.8038
H12	2.5582	2.5582	1.1019	3.0996	2.0518	2.0518	3.5546	2.3297	3.5546	2.3297	1.8038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.161	C1	O5	C3	109.161
C2	O6	C3	109.161	O4	C1	O5	111.214
O4	C1	H7	107.908	O4	C1	H8	109.351
O4	C2	O6	111.214	O4	C2	H9	107.908
O4	C2	H10	109.351	O5	C1	H7	107.908
O5	C1	H8	109.351	O5	C3	O6	111.214
O5	C3	H11	107.908	O5	C3	H12	109.351
O6	C2	H9	107.908	O6	C2	H10	109.351
O6	C3	H11	107.908	O6	C3	H12	109.351
H7	C1	H8	111.103	H9	C2	H10	111.103
H11	C3	H12	111.103

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

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

States and conformations

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