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	hartrees
Energy at 0K	-342.786793
Energy at 298.15K
HF Energy	-341.787421
Nuclear repulsion energy	274.399583

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.316	0.174
C2	-1.139	-0.658	0.174
C3	1.139	-0.658	0.174
O4	-1.145	0.661	-0.257
O5	1.145	0.661	-0.257
O6	0.000	-1.322	-0.257
H7	0.000	2.302	-0.254
H8	0.000	1.374	1.263
H9	-1.993	-1.151	-0.254
H10	-1.190	-0.687	1.263
H11	1.993	-1.151	-0.254
H12	1.190	-0.687	1.263

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2786	2.2786	1.3876	1.3876	2.6728	1.0752	1.0905	3.2001	2.5713	3.2001	2.5713
C2	2.2786		2.2786	1.3876	2.6728	1.3876	3.2001	2.5713	1.0752	1.0905	3.2001	2.5713
C3	2.2786	2.2786		2.6728	1.3876	1.3876	3.2001	2.5713	3.2001	2.5713	1.0752	1.0905
O4	1.3876	1.3876	2.6728		2.2903	2.2903	2.0008	2.0321	2.0008	2.0321	3.6241	3.0951
O5	1.3876	2.6728	1.3876	2.2903		2.2903	2.0008	2.0321	3.6241	3.0951	2.0008	2.0321
O6	2.6728	1.3876	1.3876	2.2903	2.2903		3.6241	3.0951	2.0008	2.0321	2.0008	2.0321
H7	1.0752	3.2001	3.2001	2.0008	2.0008	3.6241		1.7783	3.9869	3.5567	3.9869	3.5567
H8	1.0905	2.5713	2.5713	2.0321	2.0321	3.0951	1.7783		3.5567	2.3797	3.5567	2.3797
H9	3.2001	1.0752	3.2001	2.0008	3.6241	2.0008	3.9869	3.5567		1.7783	3.9869	3.5567
H10	2.5713	1.0905	2.5713	2.0321	3.0951	2.0321	3.5567	2.3797	1.7783		3.5567	2.3797
H11	3.2001	3.2001	1.0752	3.6241	2.0008	2.0008	3.9869	3.5567	3.9869	3.5567		1.7783
H12	2.5713	2.5713	1.0905	3.0951	2.0321	2.0321	3.5567	2.3797	3.5567	2.3797	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.385	C1	O5	C3	110.385
C2	O6	C3	110.385	O4	C1	O5	111.235
O4	C1	H7	107.995	O4	C1	H8	109.598
O4	C2	O6	111.235	O4	C2	H9	107.995
O4	C2	H10	109.598	O5	C1	H7	107.995
O5	C1	H8	109.598	O5	C3	O6	111.235
O5	C3	H11	107.995	O5	C3	H12	109.598
O6	C2	H9	107.995	O6	C2	H10	109.598
O6	C3	H11	107.995	O6	C3	H12	109.598
H7	C1	H8	110.396	H9	C2	H10	110.396
H11	C3	H12	110.396

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

using model chemistry: CISD/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: CISD/cc-pVTZ

States and conformations

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