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	hartrees
Energy at 0K	-343.264787
Energy at 298.15K
HF Energy	-343.264787
Nuclear repulsion energy	269.053547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3050	9.51
2	A₁	2856	2827	219.49
3	A₁	1470	1454	6.99
4	A₁	1206	1193	21.49
5	A₁	956	946	81.49
6	A₁	736	728	0.30
7	A₁	464	459	16.92
8	A₂	1359	1345	0.00
9	A₂	1218	1205	0.00
10	A₂	868	859	0.00
11	E	3079	3047	34.85
11	E	3079	3047	34.85
12	E	2836	2807	28.63
12	E	2836	2807	28.62
13	E	1453	1438	4.36
13	E	1453	1438	4.36
14	E	1406	1391	22.17
14	E	1406	1391	22.18
15	E	1300	1286	0.30
15	E	1300	1286	0.30
16	E	1144	1132	182.59
16	E	1144	1132	182.60
17	E	1048	1037	75.74
17	E	1048	1037	75.74
18	E	925	916	55.54
18	E	925	916	55.53
19	E	515	509	7.22
19	E	515	509	7.22
20	E	297	294	0.04
20	E	297	294	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.184
C2	-1.151	-0.664	0.184
C3	1.151	-0.664	0.184
O4	-1.175	0.678	-0.270
O5	1.175	0.678	-0.270
O6	0.000	-1.357	-0.270
H7	0.000	2.340	-0.240
H8	0.000	1.362	1.299
H9	-2.027	-1.170	-0.240
H10	-1.179	-0.681	1.299
H11	2.027	-1.170	-0.240
H12	1.179	-0.681	1.299

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3017	2.3017	1.4175	1.4175	2.7236	1.0963	1.1155	3.2451	2.5832	3.2451	2.5832
C2	2.3017		2.3017	1.4175	2.7236	1.4175	3.2451	2.5832	1.0963	1.1155	3.2451	2.5832
C3	2.3017	2.3017		2.7236	1.4175	1.4175	3.2451	2.5832	3.2451	2.5832	1.0963	1.1155
O4	1.4175	1.4175	2.7236		2.3498	2.3498	2.0353	2.0756	2.0353	2.0756	3.6968	3.1385
O5	1.4175	2.7236	1.4175	2.3498		2.3498	2.0353	2.0756	3.6968	3.1385	2.0353	2.0756
O6	2.7236	1.4175	1.4175	2.3498	2.3498		3.6968	3.1385	2.0353	2.0756	2.0353	2.0756
H7	1.0963	3.2451	3.2451	2.0353	2.0353	3.6968		1.8233	4.0531	3.5894	4.0531	3.5894
H8	1.1155	2.5832	2.5832	2.0756	2.0756	3.1385	1.8233		3.5894	2.3586	3.5894	2.3586
H9	3.2451	1.0963	3.2451	2.0353	3.6968	2.0353	4.0531	3.5894		1.8233	4.0531	3.5894
H10	2.5832	1.1155	2.5832	2.0756	3.1385	2.0756	3.5894	2.3586	1.8233		3.5894	2.3586
H11	3.2451	3.2451	1.0963	3.6968	2.0353	2.0353	4.0531	3.5894	4.0531	3.5894		1.8233
H12	2.5832	2.5832	1.1155	3.1385	2.0756	2.0756	3.5894	2.3586	3.5894	2.3586	1.8233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.557	C1	O5	C3	108.557
C2	O6	C3	108.557	O4	C1	O5	111.963
O4	C1	H7	107.437	O4	C1	H8	109.474
O4	C2	O6	111.963	O4	C2	H9	107.437
O4	C2	H10	109.474	O5	C1	H7	107.437
O5	C1	H8	109.474	O5	C3	O6	111.963
O5	C3	H11	107.437	O5	C3	H12	109.474
O6	C2	H9	107.437	O6	C2	H10	109.474
O6	C3	H11	107.437	O6	C3	H12	109.474
H7	C1	H8	111.038	H9	C2	H10	111.038
H11	C3	H12	111.038

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

using model chemistry: PBEPBE/6-311G*

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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Number	Element	Mulliken
1	C	-0.145
2	C	-0.145
3	C	-0.145
4	O	-0.271
5	O	-0.271
6	O	-0.271
7	H	0.228
8	H	0.188
9	H	0.228
10	H	0.188
11	H	0.228
12	H	0.188

<r²>	127.615
(<r²>)^1/2	11.297

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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