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	hartrees
Energy at 0K	-343.156025
Energy at 298.15K
HF Energy	-341.784557
Nuclear repulsion energy	271.962095

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.318	0.183
C2	-1.141	-0.659	0.183
C3	1.141	-0.659	0.183
O4	-1.160	0.670	-0.270
O5	1.160	0.670	-0.270
O6	0.000	-1.340	-0.270
H7	0.000	2.320	-0.223
H8	0.000	1.338	1.281
H9	-2.009	-1.160	-0.223
H10	-1.159	-0.669	1.281
H11	2.009	-1.160	-0.223
H12	1.159	-0.669	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2823	2.2823	1.4039	1.4039	2.6956	1.0814	1.0984	3.2155	2.5486	3.2155	2.5486
C2	2.2823		2.2823	1.4039	2.6956	1.4039	3.2155	2.5486	1.0814	1.0984	3.2155	2.5486
C3	2.2823	2.2823		2.6956	1.4039	1.4039	3.2155	2.5486	3.2155	2.5486	1.0814	1.0984
O4	1.4039	1.4039	2.6956		2.3202	2.3202	2.0176	2.0491	2.0176	2.0491	3.6597	3.0945
O5	1.4039	2.6956	1.4039	2.3202		2.3202	2.0176	2.0491	3.6597	3.0945	2.0176	2.0491
O6	2.6956	1.4039	1.4039	2.3202	2.3202		3.6597	3.0945	2.0176	2.0491	2.0176	2.0491
H7	1.0814	3.2155	3.2155	2.0176	2.0176	3.6597		1.7965	4.0180	3.5410	4.0180	3.5410
H8	1.0984	2.5486	2.5486	2.0491	2.0491	3.0945	1.7965		3.5410	2.3174	3.5410	2.3174
H9	3.2155	1.0814	3.2155	2.0176	3.6597	2.0176	4.0180	3.5410		1.7965	4.0180	3.5410
H10	2.5486	1.0984	2.5486	2.0491	3.0945	2.0491	3.5410	2.3174	1.7965		3.5410	2.3174
H11	3.2155	3.2155	1.0814	3.6597	2.0176	2.0176	4.0180	3.5410	4.0180	3.5410		1.7965
H12	2.5486	2.5486	1.0984	3.0945	2.0491	2.0491	3.5410	2.3174	3.5410	2.3174	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.750	C1	O5	C3	108.750
C2	O6	C3	108.750	O4	C1	O5	111.455
O4	C1	H7	107.844	O4	C1	H8	109.341
O4	C2	O6	111.455	O4	C2	H9	107.844
O4	C2	H10	109.341	O5	C1	H7	107.844
O5	C1	H8	109.341	O5	C3	O6	111.455
O5	C3	H11	107.844	O5	C3	H12	109.341
O6	C2	H9	107.844	O6	C2	H10	109.341
O6	C3	H11	107.844	O6	C3	H12	109.341
H7	C1	H8	111.011	H9	C2	H10	111.011
H11	C3	H12	111.011

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

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

States and conformations

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