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	hartrees
Energy at 0K	-342.139285
Energy at 298.15K
HF Energy	-341.474622
Nuclear repulsion energy	262.463545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3064	9.36
2	A₁	2985	2864	148.80
3	A₁	1564	1501	6.46
4	A₁	1227	1178	11.48
5	A₁	945	907	86.92
6	A₁	713	684	1.60
7	A₁	419	402	30.72
8	A₂	1399	1342	0.00
9	A₂	1230	1180	0.00
10	A₂	973	934	0.00
11	E	3187	3058	16.79
11	E	3187	3058	16.79
12	E	2973	2852	17.32
12	E	2973	2852	17.32
13	E	1545	1482	0.00
13	E	1545	1482	0.00
14	E	1442	1384	18.10
14	E	1442	1384	18.10
15	E	1307	1254	0.00
15	E	1307	1254	0.00
16	E	1154	1107	150.59
16	E	1154	1107	150.59
17	E	1044	1002	87.08
17	E	1044	1002	87.08
18	E	890	854	23.29
18	E	890	854	23.29
19	E	502	482	14.54
19	E	502	482	14.54
20	E	271	260	0.32
20	E	271	260	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.384	0.185
C2	-1.198	-0.692	0.185
C3	1.198	-0.692	0.185
O4	-1.202	0.694	-0.264
O5	1.202	0.694	-0.264
O6	0.000	-1.388	-0.264
H7	0.000	2.370	-0.283
H8	0.000	1.450	1.291
H9	-2.052	-1.185	-0.283
H10	-1.256	-0.725	1.291
H11	2.052	-1.185	-0.283
H12	1.256	-0.725	1.291

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3969	2.3969	1.4566	1.4566	2.8075	1.0911	1.1082	3.3209	2.6920	3.3209	2.6920
C2	2.3969		2.3969	1.4566	2.8075	1.4566	3.3209	2.6920	1.0911	1.1082	3.3209	2.6920
C3	2.3969	2.3969		2.8075	1.4566	1.4566	3.3209	2.6920	3.3209	2.6920	1.0911	1.1082
O4	1.4566	1.4566	2.8075		2.4033	2.4033	2.0623	2.1057	2.0623	2.1057	3.7573	3.2356
O5	1.4566	2.8075	1.4566	2.4033		2.4033	2.0623	2.1057	3.7573	3.2356	2.0623	2.1057
O6	2.8075	1.4566	1.4566	2.4033	2.4033		3.7573	3.2356	2.0623	2.1057	2.0623	2.1057
H7	1.0911	3.3209	3.3209	2.0623	2.0623	3.7573		1.8228	4.1044	3.6918	4.1044	3.6918
H8	1.1082	2.6920	2.6920	2.1057	2.1057	3.2356	1.8228		3.6918	2.5112	3.6918	2.5112
H9	3.3209	1.0911	3.3209	2.0623	3.7573	2.0623	4.1044	3.6918		1.8228	4.1044	3.6918
H10	2.6920	1.1082	2.6920	2.1057	3.2356	2.1057	3.6918	2.5112	1.8228		3.6918	2.5112
H11	3.3209	3.3209	1.0911	3.7573	2.0623	2.0623	4.1044	3.6918	4.1044	3.6918		1.8228
H12	2.6920	2.6920	1.1082	3.2356	2.1057	2.1057	3.6918	2.5112	3.6918	2.5112	1.8228

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.725	C1	O5	C3	110.725
C2	O6	C3	110.725	O4	C1	O5	111.172
O4	C1	H7	107.219	O4	C1	H8	109.624
O4	C2	O6	111.172	O4	C2	H9	107.219
O4	C2	H10	109.624	O5	C1	H7	107.219
O5	C1	H8	109.624	O5	C3	O6	111.172
O5	C3	H11	107.219	O5	C3	H12	109.624
O6	C2	H9	107.219	O6	C2	H10	109.624
O6	C3	H11	107.219	O6	C3	H12	109.624
H7	C1	H8	111.955	H9	C2	H10	111.955
H11	C3	H12	111.955

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

using model chemistry: CCD/6-31G

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: CCD/6-31G

States and conformations

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