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	hartrees
Energy at 0K	-341.664937
Energy at 298.15K
HF Energy	-341.664937
Nuclear repulsion energy	273.901091

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3331	3006	20.19
2	A₁	3154	2847	216.99
3	A₁	1685	1521	1.76
4	A₁	1372	1238	40.63
5	A₁	1086	980	100.80
6	A₁	845	763	1.04
7	A₁	466	421	26.57
8	A₂	1537	1387	0.00
9	A₂	1375	1241	0.00
10	A₂	1171	1057	0.00
11	E	3325	3001	53.18
11	E	3325	3001	53.18
12	E	3131	2826	28.04
12	E	3131	2826	28.04
13	E	1663	1501	0.03
13	E	1663	1501	0.03
14	E	1599	1444	64.78
14	E	1599	1444	64.78
15	E	1458	1316	6.31
15	E	1458	1316	6.31
16	E	1349	1218	332.80
16	E	1349	1218	332.80
17	E	1198	1082	47.04
17	E	1198	1082	47.04
18	E	1070	966	33.49
18	E	1070	966	33.49
19	E	580	523	10.33
19	E	580	523	10.33
20	E	294	266	0.36
20	E	294	266	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.326	0.169
C2	-1.148	-0.663	0.169
C3	1.148	-0.663	0.169
O4	-1.144	0.661	-0.248
O5	1.144	0.661	-0.248
O6	0.000	-1.321	-0.248
H7	0.000	2.304	-0.283
H8	0.000	1.413	1.258
H9	-1.995	-1.152	-0.283
H10	-1.223	-0.706	1.258
H11	1.995	-1.152	-0.283
H12	1.223	-0.706	1.258

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2962	2.2962	1.3877	1.3877	2.6796	1.0774	1.0923	3.2131	2.6098	3.2131	2.6098
C2	2.2962		2.2963	1.3877	2.6796	1.3877	3.2131	2.6098	1.0774	1.0923	3.2131	2.6098
C3	2.2962	2.2963		2.6796	1.3877	1.3877	3.2131	2.6098	3.2131	2.6098	1.0774	1.0923
O4	1.3877	1.3877	2.6796		2.2883	2.2883	2.0027	2.0354	2.0027	2.0354	3.6253	3.1211
O5	1.3877	2.6796	1.3877	2.2883		2.2883	2.0027	2.0354	3.6253	3.1211	2.0027	2.0354
O6	2.6796	1.3877	1.3877	2.2883	2.2883		3.6253	3.1211	2.0027	2.0354	2.0027	2.0354
H7	1.0774	3.2131	3.2131	2.0027	2.0027	3.6253		1.7798	3.9906	3.5960	3.9906	3.5960
H8	1.0923	2.6098	2.6098	2.0354	2.0354	3.1211	1.7798		3.5960	2.4466	3.5960	2.4466
H9	3.2131	1.0774	3.2131	2.0027	3.6253	2.0027	3.9906	3.5960		1.7798	3.9906	3.5960
H10	2.6098	1.0923	2.6098	2.0354	3.1211	2.0354	3.5960	2.4466	1.7798		3.5960	2.4466
H11	3.2131	3.2131	1.0774	3.6253	2.0027	2.0027	3.9906	3.5960	3.9906	3.5960		1.7798
H12	2.6098	2.6098	1.0923	3.1211	2.0354	2.0354	3.5960	2.4466	3.5960	2.4466	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.662	C1	O5	C3	111.662
C2	O6	C3	111.662	O4	C1	O5	111.076
O4	C1	H7	108.010	O4	C1	H8	109.745
O4	C2	O6	111.076	O4	C2	H9	108.010
O4	C2	H10	109.745	O5	C1	H7	108.010
O5	C1	H8	109.745	O5	C3	O6	111.076
O5	C3	H11	108.010	O5	C3	H12	109.745
O6	C2	H9	108.010	O6	C2	H10	109.745
O6	C3	H11	108.010	O6	C3	H12	109.745
H7	C1	H8	110.223	H9	C2	H10	110.223
H11	C3	H12	110.223

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.384
2	C	0.384
3	C	0.384
4	O	-0.625
5	O	-0.625
6	O	-0.625
7	H	0.148
8	H	0.094
9	H	0.148
10	H	0.094
11	H	0.148
12	H	0.094

<r²>	124.232
(<r²>)^1/2	11.146

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

using model chemistry: HF/6-31G**

States and conformations

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