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	hartrees
Energy at 0K	-343.114214
Energy at 298.15K
HF Energy	-341.798612
Nuclear repulsion energy	271.956114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3212	5.08
2	A₁	3009	3009	151.46
3	A₁	1545	1545	5.79
4	A₁	1257	1257	21.23
5	A₁	1005	1005	72.39
6	A₁	762	762	0.72
7	A₁	485	485	17.88
8	A₂	1422	1422	0.00
9	A₂	1273	1273	0.00
10	A₂	1001	1001	0.00
11	E	3208	3208	22.92
11	E	3208	3208	22.92
12	E	2997	2997	18.60
12	E	2997	2997	18.60
13	E	1526	1526	1.36
13	E	1526	1526	1.36
14	E	1458	1458	19.25
14	E	1458	1458	19.25
15	E	1352	1352	1.45
15	E	1352	1352	1.45
16	E	1213	1213	231.52
16	E	1213	1213	231.52
17	E	1099	1099	49.10
17	E	1099	1099	49.10
18	E	978	978	48.26
18	E	978	978	48.26
19	E	531	531	8.45
19	E	531	531	8.45
20	E	307	307	0.04
20	E	307	307	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.317	0.184
C2	-1.141	-0.659	0.184
C3	1.141	-0.659	0.184
O4	-1.161	0.670	-0.270
O5	1.161	0.670	-0.270
O6	0.000	-1.340	-0.270
H7	0.000	2.318	-0.224
H8	0.000	1.336	1.281
H9	-2.007	-1.159	-0.224
H10	-1.157	-0.668	1.281
H11	2.007	-1.159	-0.224
H12	1.157	-0.668	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2817	2.2817	1.4043	1.4043	2.6959	1.0806	1.0971	3.2138	2.5459	3.2138	2.5459
C2	2.2817		2.2817	1.4043	2.6959	1.4043	3.2138	2.5459	1.0806	1.0971	3.2138	2.5459
C3	2.2817	2.2817		2.6959	1.4043	1.4043	3.2138	2.5459	3.2138	2.5459	1.0806	1.0971
O4	1.4043	1.4043	2.6959		2.3210	2.3210	2.0161	2.0484	2.0161	2.0484	3.6583	3.0927
O5	1.4043	2.6959	1.4043	2.3210		2.3210	2.0161	2.0484	3.6583	3.0927	2.0161	2.0484
O6	2.6959	1.4043	1.4043	2.3210	2.3210		3.6583	3.0927	2.0161	2.0484	2.0161	2.0484
H7	1.0806	3.2138	3.2138	2.0161	2.0161	3.6583		1.7972	4.0149	3.5380	4.0149	3.5380
H8	1.0971	2.5459	2.5459	2.0484	2.0484	3.0927	1.7972		3.5380	2.3132	3.5380	2.3132
H9	3.2138	1.0806	3.2138	2.0161	3.6583	2.0161	4.0149	3.5380		1.7972	4.0149	3.5380
H10	2.5459	1.0971	2.5459	2.0484	3.0927	2.0484	3.5380	2.3132	1.7972		3.5380	2.3132
H11	3.2138	3.2138	1.0806	3.6583	2.0161	2.0161	4.0149	3.5380	4.0149	3.5380		1.7972
H12	2.5459	2.5459	1.0971	3.0927	2.0484	2.0484	3.5380	2.3132	3.5380	2.3132	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.657	C1	O5	C3	108.657
C2	O6	C3	108.657	O4	C1	O5	111.454
O4	C1	H7	107.741	O4	C1	H8	109.335
O4	C2	O6	111.454	O4	C2	H9	107.741
O4	C2	H10	109.335	O5	C1	H7	107.741
O5	C1	H8	109.335	O5	C3	O6	111.454
O5	C3	H11	107.741	O5	C3	H12	109.335
O6	C2	H9	107.741	O6	C2	H10	109.335
O6	C3	H11	107.741	O6	C3	H12	109.335
H7	C1	H8	111.231	H9	C2	H10	111.231
H11	C3	H12	111.231

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

using model chemistry: MP2=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: MP2=FULL/Def2TZVPP

States and conformations

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