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	hartrees
Energy at 0K	-343.071805
Energy at 298.15K
HF Energy	-341.780840
Nuclear repulsion energy	270.908625

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.185
C2	-1.146	-0.662	0.185
C3	1.146	-0.662	0.185
O4	-1.163	0.672	-0.271
O5	1.163	0.672	-0.271
O6	0.000	-1.343	-0.271
H7	0.000	2.330	-0.227
H8	0.000	1.341	1.288
H9	-2.018	-1.165	-0.227
H10	-1.162	-0.671	1.288
H11	2.018	-1.165	-0.227
H12	1.162	-0.671	1.288

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2929	2.2929	1.4093	1.4093	2.7057	1.0870	1.1038	3.2303	2.5584	3.2303	2.5584
C2	2.2929		2.2929	1.4093	2.7057	1.4093	3.2303	2.5584	1.0870	1.1038	3.2303	2.5584
C3	2.2929	2.2929		2.7057	1.4093	1.4093	3.2303	2.5584	3.2303	2.5584	1.0870	1.1038
O4	1.4093	1.4093	2.7057		2.3265	2.3265	2.0261	2.0575	2.0261	2.0575	3.6734	3.1046
O5	1.4093	2.7057	1.4093	2.3265		2.3265	2.0261	2.0575	3.6734	3.1046	2.0261	2.0575
O6	2.7057	1.4093	1.4093	2.3265	2.3265		3.6734	3.1046	2.0261	2.0575	2.0261	2.0575
H7	1.0870	3.2303	3.2303	2.0261	2.0261	3.6734		1.8091	4.0356	3.5565	4.0356	3.5565
H8	1.1038	2.5584	2.5584	2.0575	2.0575	3.1046	1.8091		3.5565	2.3233	3.5565	2.3233
H9	3.2303	1.0870	3.2303	2.0261	3.6734	2.0261	4.0356	3.5565		1.8091	4.0356	3.5565
H10	2.5584	1.1038	2.5584	2.0575	3.1046	2.0575	3.5565	2.3233	1.8091		3.5565	2.3233
H11	3.2303	3.2303	1.0870	3.6734	2.0261	2.0261	4.0356	3.5565	4.0356	3.5565		1.8091
H12	2.5584	2.5584	1.1038	3.1046	2.0575	2.0575	3.5565	2.3233	3.5565	2.3233	1.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.874	C1	O5	C3	108.874
C2	O6	C3	108.874	O4	C1	O5	111.258
O4	C1	H7	107.815	O4	C1	H8	109.310
O4	C2	O6	111.258	O4	C2	H9	107.815
O4	C2	H10	109.310	O5	C1	H7	107.815
O5	C1	H8	109.310	O5	C3	O6	111.258
O5	C3	H11	107.815	O5	C3	H12	109.310
O6	C2	H9	107.815	O6	C2	H10	109.310
O6	C3	H11	107.815	O6	C3	H12	109.310
H7	C1	H8	111.332	H9	C2	H10	111.332
H11	C3	H12	111.332

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

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

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