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	hartrees
Energy at 0K	-343.163335
Energy at 298.15K
HF Energy	-341.783812
Nuclear repulsion energy	271.597769

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.318	0.185
C2	-1.141	-0.659	0.185
C3	1.141	-0.659	0.185
O4	-1.163	0.671	-0.272
O5	1.163	0.671	-0.272
O6	0.000	-1.343	-0.272
H7	0.000	2.321	-0.219
H8	0.000	1.332	1.283
H9	-2.010	-1.161	-0.219
H10	-1.154	-0.666	1.283
H11	2.010	-1.161	-0.219
H12	1.154	-0.666	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2825	2.2825	1.4065	1.4065	2.6993	1.0816	1.0989	3.2167	2.5445	3.2167	2.5445
C2	2.2825		2.2825	1.4065	2.6993	1.4065	3.2167	2.5445	1.0816	1.0989	3.2167	2.5445
C3	2.2825	2.2825		2.6993	1.4065	1.4065	3.2167	2.5445	3.2167	2.5445	1.0816	1.0989
O4	1.4065	1.4065	2.6993		2.3255	2.3255	2.0192	2.0511	2.0192	2.0511	3.6643	3.0941
O5	1.4065	2.6993	1.4065	2.3255		2.3255	2.0192	2.0511	3.6643	3.0941	2.0192	2.0511
O6	2.6993	1.4065	1.4065	2.3255	2.3255		3.6643	3.0941	2.0192	2.0511	2.0192	2.0511
H7	1.0816	3.2167	3.2167	2.0192	2.0192	3.6643		1.7987	4.0206	3.5374	4.0206	3.5374
H8	1.0989	2.5445	2.5445	2.0511	2.0511	3.0941	1.7987		3.5374	2.3076	3.5374	2.3076
H9	3.2167	1.0816	3.2167	2.0192	3.6643	2.0192	4.0206	3.5374		1.7987	4.0206	3.5374
H10	2.5445	1.0989	2.5445	2.0511	3.0941	2.0511	3.5374	2.3076	1.7987		3.5374	2.3076
H11	3.2167	3.2167	1.0816	3.6643	2.0192	2.0192	4.0206	3.5374	4.0206	3.5374		1.7987
H12	2.5445	2.5445	1.0989	3.0941	2.0511	2.0511	3.5374	2.3076	3.5374	2.3076	1.7987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.473	C1	O5	C3	108.473
C2	O6	C3	108.473	O4	C1	O5	111.529
O4	C1	H7	107.783	O4	C1	H8	109.295
O4	C2	O6	111.529	O4	C2	H9	107.783
O4	C2	H10	109.295	O5	C1	H7	107.783
O5	C1	H8	109.295	O5	C3	O6	111.529
O5	C3	H11	107.783	O5	C3	H12	109.295
O6	C2	H9	107.783	O6	C2	H10	109.295
O6	C3	H11	107.783	O6	C3	H12	109.295
H7	C1	H8	111.153	H9	C2	H10	111.153
H11	C3	H12	111.153

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

using model chemistry: MP4=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: MP4=FULL/cc-pVTZ

States and conformations

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