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	hartrees
Energy at 0K	-343.304455
Energy at 298.15K
HF Energy	-343.304455
Nuclear repulsion energy	272.060136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	3052	9.74
2	A₁	2967	2847	214.55
3	A₁	1533	1471	5.57
4	A₁	1258	1208	26.76
5	A₁	1010	969	89.92
6	A₁	779	747	0.78
7	A₁	472	453	19.10
8	A₂	1417	1360	0.00
9	A₂	1273	1221	0.00
10	A₂	994	954	0.00
11	E	3177	3049	36.18
11	E	3177	3049	36.18
12	E	2948	2829	26.96
12	E	2948	2829	26.96
13	E	1515	1453	4.77
13	E	1515	1453	4.77
14	E	1466	1407	29.10
14	E	1466	1407	29.10
15	E	1355	1301	1.80
15	E	1355	1301	1.80
16	E	1219	1170	246.24
16	E	1219	1170	246.24
17	E	1102	1057	48.96
17	E	1102	1057	48.96
18	E	989	949	47.06
18	E	989	949	47.06
19	E	540	519	8.11
19	E	540	519	8.11
20	E	304	292	0.11
20	E	304	292	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.319	0.178
C2	-1.143	-0.660	0.178
C3	1.143	-0.660	0.178
O4	-1.158	0.669	-0.263
O5	1.158	0.669	-0.263
O6	0.000	-1.338	-0.263
H7	0.000	2.320	-0.248
H8	0.000	1.364	1.283
H9	-2.009	-1.160	-0.248
H10	-1.181	-0.682	1.283
H11	2.009	-1.160	-0.248
H12	1.181	-0.682	1.283

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2852	2.2852	1.4000	1.4000	2.6934	1.0876	1.1055	3.2196	2.5733	3.2196	2.5733
C2	2.2852		2.2852	1.4000	2.6934	1.4000	3.2196	2.5733	1.0876	1.1055	3.2196	2.5733
C3	2.2852	2.2852		2.6934	1.4000	1.4000	3.2196	2.5733	3.2196	2.5733	1.0876	1.1055
O4	1.4000	1.4000	2.6934		2.3169	2.3169	2.0171	2.0532	2.0171	2.0532	3.6578	3.1129
O5	1.4000	2.6934	1.4000	2.3169		2.3169	2.0171	2.0532	3.6578	3.1129	2.0171	2.0532
O6	2.6934	1.4000	1.4000	2.3169	2.3169		3.6578	3.1129	2.0171	2.0532	2.0171	2.0532
H7	1.0876	3.2196	3.2196	2.0171	2.0171	3.6578		1.8044	4.0185	3.5709	4.0185	3.5709
H8	1.1055	2.5733	2.5733	2.0532	2.0532	3.1129	1.8044		3.5709	2.3629	3.5709	2.3629
H9	3.2196	1.0876	3.2196	2.0171	3.6578	2.0171	4.0185	3.5709		1.8044	4.0185	3.5709
H10	2.5733	1.1055	2.5733	2.0532	3.1129	2.0532	3.5709	2.3629	1.8044		3.5709	2.3629
H11	3.2196	3.2196	1.0876	3.6578	2.0171	2.0171	4.0185	3.5709	4.0185	3.5709		1.8044
H12	2.5733	2.5733	1.1055	3.1129	2.0532	2.0532	3.5709	2.3629	3.5709	2.3629	1.8044

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.399	C1	O5	C3	109.399
C2	O6	C3	109.399	O4	C1	O5	111.678
O4	C1	H7	107.704	O4	C1	H8	109.504
O4	C2	O6	111.678	O4	C2	H9	107.704
O4	C2	H10	109.504	O5	C1	H7	107.704
O5	C1	H8	109.504	O5	C3	O6	111.678
O5	C3	H11	107.704	O5	C3	H12	109.504
O6	C2	H9	107.704	O6	C2	H10	109.504
O6	C3	H11	107.704	O6	C3	H12	109.504
H7	C1	H8	110.725	H9	C2	H10	110.725
H11	C3	H12	110.725

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

using model chemistry: HSEh1PBE/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	-0.123
2	C	-0.123
3	C	-0.123
4	O	-0.311
5	O	-0.311
6	O	-0.311
7	H	0.236
8	H	0.197
9	H	0.236
10	H	0.197
11	H	0.236
12	H	0.197

<r²>	125.255
(<r²>)^1/2	11.192

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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