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	hartrees
Energy at 0K	-340.402945
Energy at 298.15K
HF Energy	-339.753615
Nuclear repulsion energy	262.852182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3034	13.50
2	A₁	2982	2853	155.75
3	A₁	1594	1524	7.82
4	A₁	1234	1180	8.19
5	A₁	956	915	78.35
6	A₁	714	683	1.06
7	A₁	435	416	27.29
8	A₂	1414	1353	0.00
9	A₂	1257	1203	0.00
10	A₂	994	951	0.00
11	E	3165	3027	24.92
11	E	3165	3027	24.92
12	E	2969	2839	19.34
12	E	2969	2839	19.34
13	E	1573	1505	0.31
13	E	1573	1505	0.31
14	E	1470	1406	23.54
14	E	1470	1406	23.54
15	E	1335	1277	0.11
15	E	1335	1277	0.11
16	E	1156	1106	141.58
16	E	1156	1106	141.58
17	E	1061	1015	75.90
17	E	1061	1015	75.90
18	E	909	869	11.87
18	E	909	869	11.87
19	E	509	487	14.35
19	E	509	487	14.35
20	E	283	270	0.21
20	E	283	270	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.371	0.188
C2	-1.187	-0.685	0.188
C3	1.187	-0.685	0.188
O4	-1.206	0.696	-0.271
O5	1.206	0.696	-0.271
O6	0.000	-1.393	-0.271
H7	0.000	2.366	-0.256
H8	0.000	1.420	1.293
H9	-2.049	-1.183	-0.256
H10	-1.230	-0.710	1.293
H11	2.049	-1.183	-0.256
H12	1.230	-0.710	1.293

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3744	2.3744	1.4561	1.4561	2.8014	1.0898	1.1056	3.3044	2.6574	3.3044	2.6574
C2	2.3744		2.3744	1.4561	2.8014	1.4561	3.3044	2.6574	1.0898	1.1056	3.3044	2.6574
C3	2.3744	2.3744		2.8014	1.4561	1.4561	3.3044	2.6574	3.3044	2.6574	1.0898	1.1056
O4	1.4561	1.4561	2.8014		2.4123	2.4123	2.0600	2.1030	2.0600	2.1030	3.7590	3.2180
O5	1.4561	2.8014	1.4561	2.4123		2.4123	2.0600	2.1030	3.7590	3.2180	2.0600	2.1030
O6	2.8014	1.4561	1.4561	2.4123	2.4123		3.7590	3.2180	2.0600	2.1030	2.0600	2.1030
H7	1.0898	3.3044	3.3044	2.0600	2.0600	3.7590		1.8145	4.0984	3.6568	4.0984	3.6568
H8	1.1056	2.6574	2.6574	2.1030	2.1030	3.2180	1.8145		3.6568	2.4594	3.6568	2.4594
H9	3.3044	1.0898	3.3044	2.0600	3.7590	2.0600	4.0984	3.6568		1.8145	4.0984	3.6568
H10	2.6574	1.1056	2.6574	2.1030	3.2180	2.1030	3.6568	2.4594	1.8145		3.6568	2.4594
H11	3.3044	3.3044	1.0898	3.7590	2.0600	2.0600	4.0984	3.6568	4.0984	3.6568		1.8145
H12	2.6574	2.6574	1.1056	3.2180	2.1030	2.1030	3.6568	2.4594	3.6568	2.4594	1.8145

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.236	C1	O5	C3	109.236
C2	O6	C3	109.236	O4	C1	O5	111.858
O4	C1	H7	107.144	O4	C1	H8	109.596
O4	C2	O6	111.858	O4	C2	H9	107.144
O4	C2	H10	109.596	O5	C1	H7	107.144
O5	C1	H8	109.596	O5	C3	O6	111.858
O5	C3	H11	107.144	O5	C3	H12	109.596
O6	C2	H9	107.144	O6	C2	H10	109.596
O6	C3	H11	107.144	O6	C3	H12	109.596
H7	C1	H8	111.479	H9	C2	H10	111.479
H11	C3	H12	111.479

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

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

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