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	hartrees
Energy at 0K	-343.732073
Energy at 298.15K
HF Energy	-343.732073
Nuclear repulsion energy	270.476074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3042	5.04
2	A₁	2946	2854	179.41
3	A₁	1524	1477	4.90
4	A₁	1242	1204	20.85
5	A₁	980	949	74.16
6	A₁	757	734	0.16
7	A₁	455	441	19.48
8	A₂	1403	1360	0.00
9	A₂	1250	1211	0.00
10	A₂	932	903	0.00
11	E	3136	3039	26.41
11	E	3136	3039	26.41
12	E	2930	2839	24.06
12	E	2930	2839	24.07
13	E	1507	1460	1.45
13	E	1507	1460	1.45
14	E	1438	1393	17.04
14	E	1438	1393	17.04
15	E	1328	1287	1.36
15	E	1328	1287	1.36
16	E	1185	1148	204.15
16	E	1185	1148	204.15
17	E	1077	1044	74.21
17	E	1077	1044	74.22
18	E	941	912	60.89
18	E	941	912	60.89
19	E	531	515	7.45
19	E	531	515	7.45
20	E	291	282	0.08
20	E	291	282	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.334	0.178
C2	-1.155	-0.667	0.178
C3	1.155	-0.667	0.178
O4	-1.164	0.672	-0.261
O5	1.164	0.672	-0.261
O6	0.000	-1.344	-0.261
H7	0.000	2.327	-0.259
H8	0.000	1.389	1.278
H9	-2.015	-1.164	-0.259
H10	-1.203	-0.695	1.278
H11	2.015	-1.164	-0.259
H12	1.203	-0.695	1.278

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3106	2.3106	1.4091	1.4091	2.7137	1.0848	1.1009	3.2389	2.6025	3.2389	2.6025
C2	2.3106		2.3106	1.4091	2.7137	1.4091	3.2389	2.6025	1.0848	1.1009	3.2389	2.6025
C3	2.3106	2.3106		2.7137	1.4091	1.4091	3.2389	2.6025	3.2389	2.6025	1.0848	1.1009
O4	1.4091	1.4091	2.7137		2.3277	2.3277	2.0234	2.0582	2.0234	2.0582	3.6711	3.1365
O5	1.4091	2.7137	1.4091	2.3277		2.3277	2.0234	2.0582	3.6711	3.1365	2.0234	2.0582
O6	2.7137	1.4091	1.4091	2.3277	2.3277		3.6711	3.1365	2.0234	2.0582	2.0234	2.0582
H7	1.0848	3.2389	3.2389	2.0234	2.0234	3.6711		1.7997	4.0307	3.5971	4.0307	3.5971
H8	1.1009	2.6025	2.6025	2.0582	2.0582	3.1365	1.7997		3.5971	2.4066	3.5971	2.4066
H9	3.2389	1.0848	3.2389	2.0234	3.6711	2.0234	4.0307	3.5971		1.7997	4.0307	3.5971
H10	2.6025	1.1009	2.6025	2.0582	3.1365	2.0582	3.5971	2.4066	1.7997		3.5971	2.4066
H11	3.2389	3.2389	1.0848	3.6711	2.0234	2.0234	4.0307	3.5971	4.0307	3.5971		1.7997
H12	2.6025	2.6025	1.1009	3.1365	2.0582	2.0582	3.5971	2.4066	3.5971	2.4066	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.151	C1	O5	C3	110.151
C2	O6	C3	110.151	O4	C1	O5	111.375
O4	C1	H7	107.748	O4	C1	H8	109.553
O4	C2	O6	111.375	O4	C2	H9	107.748
O4	C2	H10	109.553	O5	C1	H7	107.748
O5	C1	H8	109.553	O5	C3	O6	111.375
O5	C3	H11	107.748	O5	C3	H12	109.553
O6	C2	H9	107.748	O6	C2	H10	109.553
O6	C3	H11	107.748	O6	C3	H12	109.553
H7	C1	H8	110.843	H9	C2	H10	110.843
H11	C3	H12	110.843

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.099
2	C	0.099
3	C	0.099
4	O	-0.844
5	O	-0.844
6	O	-0.844
7	H	0.545
8	H	0.200
9	H	0.545
10	H	0.200
11	H	0.545
12	H	0.200

<r²>	126.973
(<r²>)^1/2	11.268

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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