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	hartrees
Energy at 0K	-343.203107
Energy at 298.15K
HF Energy	-341.797489
Nuclear repulsion energy	271.060018

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.322	0.185
C2	-1.145	-0.661	0.185
C3	1.145	-0.661	0.185
O4	-1.164	0.672	-0.272
O5	1.164	0.672	-0.272
O6	0.000	-1.344	-0.272
H7	0.000	2.325	-0.224
H8	0.000	1.338	1.285
H9	-2.013	-1.162	-0.224
H10	-1.159	-0.669	1.285
H11	2.013	-1.162	-0.224
H12	1.159	-0.669	1.285

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2894	2.2894	1.4094	1.4094	2.7051	1.0831	1.0999	3.2236	2.5527	3.2236	2.5527
C2	2.2894		2.2894	1.4094	2.7051	1.4094	3.2236	2.5527	1.0831	1.0999	3.2236	2.5527
C3	2.2894	2.2894		2.7051	1.4094	1.4094	3.2236	2.5527	3.2236	2.5527	1.0831	1.0999
O4	1.4094	1.4094	2.7051		2.3286	2.3286	2.0220	2.0549	2.0220	2.0549	3.6694	3.1016
O5	1.4094	2.7051	1.4094	2.3286		2.3286	2.0220	2.0549	3.6694	3.1016	2.0220	2.0549
O6	2.7051	1.4094	1.4094	2.3286	2.3286		3.6694	3.1016	2.0220	2.0549	2.0220	2.0549
H7	1.0831	3.2236	3.2236	2.0220	2.0220	3.6694		1.8026	4.0265	3.5471	4.0265	3.5471
H8	1.0999	2.5527	2.5527	2.0549	2.0549	3.1016	1.8026		3.5471	2.3178	3.5471	2.3178
H9	3.2236	1.0831	3.2236	2.0220	3.6694	2.0220	4.0265	3.5471		1.8026	4.0265	3.5471
H10	2.5527	1.0999	2.5527	2.0549	3.1016	2.0549	3.5471	2.3178	1.8026		3.5471	2.3178
H11	3.2236	3.2236	1.0831	3.6694	2.0220	2.0220	4.0265	3.5471	4.0265	3.5471		1.8026
H12	2.5527	2.5527	1.0999	3.1016	2.0549	2.0549	3.5471	2.3178	3.5471	2.3178	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.623	C1	O5	C3	108.623
C2	O6	C3	108.623	O4	C1	O5	111.402
O4	C1	H7	107.720	O4	C1	H8	109.333
O4	C2	O6	111.402	O4	C2	H9	107.720
O4	C2	H10	109.333	O5	C1	H7	107.720
O5	C1	H8	109.333	O5	C3	O6	111.402
O5	C3	H11	107.720	O5	C3	H12	109.333
O6	C2	H9	107.720	O6	C2	H10	109.333
O6	C3	H11	107.720	O6	C3	H12	109.333
H7	C1	H8	111.328	H9	C2	H10	111.328
H11	C3	H12	111.328

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

using model chemistry: MP4=FULL/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: MP4=FULL/Def2TZVPP

States and conformations

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