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	hartrees
Energy at 0K	-343.078009
Energy at 298.15K
HF Energy	-341.797731
Nuclear repulsion energy	271.013280

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.184
C2	-1.146	-0.662	0.184
C3	1.146	-0.662	0.184
O4	-1.163	0.672	-0.270
O5	1.163	0.672	-0.270
O6	0.000	-1.343	-0.270
H7	0.000	2.327	-0.228
H8	0.000	1.346	1.286
H9	-2.016	-1.164	-0.228
H10	-1.166	-0.673	1.286
H11	2.016	-1.164	-0.228
H12	1.166	-0.673	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2923	2.2923	1.4088	1.4088	2.7052	1.0852	1.1016	3.2277	2.5607	3.2277	2.5607
C2	2.2923		2.2923	1.4088	2.7052	1.4088	3.2277	2.5607	1.0852	1.1016	3.2277	2.5607
C3	2.2923	2.2923		2.7052	1.4088	1.4088	3.2277	2.5607	3.2277	2.5607	1.0852	1.1016
O4	1.4088	1.4088	2.7052		2.3266	2.3266	2.0239	2.0563	2.0239	2.0563	3.6708	3.1068
O5	1.4088	2.7052	1.4088	2.3266		2.3266	2.0239	2.0563	3.6708	3.1068	2.0239	2.0563
O6	2.7052	1.4088	1.4088	2.3266	2.3266		3.6708	3.1068	2.0239	2.0563	2.0239	2.0563
H7	1.0852	3.2277	3.2277	2.0239	2.0239	3.6708		1.8039	4.0310	3.5568	4.0310	3.5568
H8	1.1016	2.5607	2.5607	2.0563	2.0563	3.1068	1.8039		3.5568	2.3311	3.5568	2.3311
H9	3.2277	1.0852	3.2277	2.0239	3.6708	2.0239	4.0310	3.5568		1.8039	4.0310	3.5568
H10	2.5607	1.1016	2.5607	2.0563	3.1068	2.0563	3.5568	2.3311	1.8039		3.5568	2.3311
H11	3.2277	3.2277	1.0852	3.6708	2.0239	2.0239	4.0310	3.5568	4.0310	3.5568		1.8039
H12	2.5607	2.5607	1.1016	3.1068	2.0563	2.0563	3.5568	2.3311	3.5568	2.3311	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.897	C1	O5	C3	108.897
C2	O6	C3	108.897	O4	C1	O5	111.331
O4	C1	H7	107.789	O4	C1	H8	109.383
O4	C2	O6	111.331	O4	C2	H9	107.789
O4	C2	H10	109.383	O5	C1	H7	107.789
O5	C1	H8	109.383	O5	C3	O6	111.331
O5	C3	H11	107.789	O5	C3	H12	109.383
O6	C2	H9	107.789	O6	C2	H10	109.383
O6	C3	H11	107.789	O6	C3	H12	109.383
H7	C1	H8	111.159	H9	C2	H10	111.159
H11	C3	H12	111.159

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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP

States and conformations

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