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	hartrees
Energy at 0K	-342.812774
Energy at 298.15K
HF Energy	-341.699867
Nuclear repulsion energy	268.545858

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.335	0.187
C2	-1.156	-0.667	0.187
C3	1.156	-0.667	0.187
O4	-1.174	0.678	-0.274
O5	1.174	0.678	-0.274
O6	0.000	-1.356	-0.274
H7	0.000	2.349	-0.233
H8	0.000	1.355	1.300
H9	-2.034	-1.174	-0.233
H10	-1.173	-0.677	1.300
H11	2.034	-1.174	-0.233
H12	1.173	-0.677	1.300

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3116	2.3116	1.4218	1.4218	2.7293	1.0974	1.1132	3.2570	2.5813	3.2570	2.5813
C2	2.3116		2.3116	1.4218	2.7293	1.4218	3.2570	2.5813	1.0974	1.1132	3.2570	2.5813
C3	2.3116	2.3116		2.7293	1.4218	1.4218	3.2570	2.5813	3.2570	2.5813	1.0974	1.1132
O4	1.4218	1.4218	2.7293		2.3479	2.3479	2.0424	2.0765	2.0424	2.0765	3.7044	3.1338
O5	1.4218	2.7293	1.4218	2.3479		2.3479	2.0424	2.0765	3.7044	3.1338	2.0424	2.0765
O6	2.7293	1.4218	1.4218	2.3479	2.3479		3.7044	3.1338	2.0424	2.0765	2.0424	2.0765
H7	1.0974	3.2570	3.2570	2.0424	2.0424	3.7044		1.8267	4.0680	3.5891	4.0680	3.5891
H8	1.1132	2.5813	2.5813	2.0765	2.0765	3.1338	1.8267		3.5891	2.3464	3.5891	2.3464
H9	3.2570	1.0974	3.2570	2.0424	3.7044	2.0424	4.0680	3.5891		1.8267	4.0680	3.5891
H10	2.5813	1.1132	2.5813	2.0765	3.1338	2.0765	3.5891	2.3464	1.8267		3.5891	2.3464
H11	3.2570	3.2570	1.0974	3.7044	2.0424	2.0424	4.0680	3.5891	4.0680	3.5891		1.8267
H12	2.5813	2.5813	1.1132	3.1338	2.0765	2.0765	3.5891	2.3464	3.5891	2.3464	1.8267

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.763	C1	O5	C3	108.763
C2	O6	C3	108.763	O4	C1	O5	111.314
O4	C1	H7	107.643	O4	C1	H8	109.395
O4	C2	O6	111.314	O4	C2	H9	107.643
O4	C2	H10	109.395	O5	C1	H7	107.643
O5	C1	H8	109.395	O5	C3	O6	111.314
O5	C3	H11	107.643	O5	C3	H12	109.395
O6	C2	H9	107.643	O6	C2	H10	109.395
O6	C3	H11	107.643	O6	C3	H12	109.395
H7	C1	H8	111.443	H9	C2	H10	111.443
H11	C3	H12	111.443

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

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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