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	hartrees
Energy at 0K	-343.104455
Energy at 298.15K
HF Energy	-341.787522
Nuclear repulsion energy	270.245524

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.327	0.186
C2	-1.149	-0.663	0.186
C3	1.149	-0.663	0.186
O4	-1.167	0.674	-0.272
O5	1.167	0.674	-0.272
O6	0.000	-1.348	-0.272
H7	0.000	2.332	-0.227
H8	0.000	1.342	1.289
H9	-2.019	-1.166	-0.227
H10	-1.162	-0.671	1.289
H11	2.019	-1.166	-0.227
H12	1.162	-0.671	1.289

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2976	2.2976	1.4137	1.4137	2.7133	1.0867	1.1031	3.2342	2.5604	3.2342	2.5604
C2	2.2976		2.2976	1.4137	2.7133	1.4137	3.2342	2.5604	1.0867	1.1031	3.2342	2.5604
C3	2.2976	2.2976		2.7133	1.4137	1.4137	3.2342	2.5604	3.2342	2.5604	1.0867	1.1031
O4	1.4137	1.4137	2.7133		2.3345	2.3345	2.0280	2.0607	2.0280	2.0607	3.6798	3.1098
O5	1.4137	2.7133	1.4137	2.3345		2.3345	2.0280	2.0607	3.6798	3.1098	2.0280	2.0607
O6	2.7133	1.4137	1.4137	2.3345	2.3345		3.6798	3.1098	2.0280	2.0607	2.0280	2.0607
H7	1.0867	3.2342	3.2342	2.0280	2.0280	3.6798		1.8107	4.0387	3.5585	4.0387	3.5585
H8	1.1031	2.5604	2.5604	2.0607	2.0607	3.1098	1.8107		3.5585	2.3236	3.5585	2.3236
H9	3.2342	1.0867	3.2342	2.0280	3.6798	2.0280	4.0387	3.5585		1.8107	4.0387	3.5585
H10	2.5604	1.1031	2.5604	2.0607	3.1098	2.0607	3.5585	2.3236	1.8107		3.5585	2.3236
H11	3.2342	3.2342	1.0867	3.6798	2.0280	2.0280	4.0387	3.5585	4.0387	3.5585		1.8107
H12	2.5604	2.5604	1.1031	3.1098	2.0607	2.0607	3.5585	2.3236	3.5585	2.3236	1.8107

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.706	C1	O5	C3	108.706
C2	O6	C3	108.706	O4	C1	O5	111.316
O4	C1	H7	107.685	O4	C1	H8	109.300
O4	C2	O6	111.316	O4	C2	H9	107.685
O4	C2	H10	109.300	O5	C1	H7	107.685
O5	C1	H8	109.300	O5	C3	O6	111.316
O5	C3	H11	107.685	O5	C3	H12	109.300
O6	C2	H9	107.685	O6	C2	H10	109.300
O6	C3	H11	107.685	O6	C3	H12	109.300
H7	C1	H8	111.554	H9	C2	H10	111.554
H11	C3	H12	111.554

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

using model chemistry: MP4/aug-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: MP4/aug-cc-pVTZ

States and conformations

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