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	hartrees
Energy at 0K	-343.388752
Energy at 298.15K
HF Energy	-343.388752
Nuclear repulsion energy	269.454674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	3080	11.46
2	A₁	2869	2869	196.97
3	A₁	1485	1485	5.89
4	A₁	1219	1219	20.33
5	A₁	961	961	65.55
6	A₁	736	736	0.11
7	A₁	463	463	15.70
8	A₂	1373	1373	0.00
9	A₂	1221	1221	0.00
10	A₂	865	865	0.00
11	E	3076	3076	42.94
11	E	3076	3076	42.94
12	E	2850	2850	29.66
12	E	2850	2850	29.67
13	E	1469	1469	2.00
13	E	1469	1469	2.00
14	E	1418	1418	25.96
14	E	1418	1418	25.95
15	E	1303	1303	0.43
15	E	1303	1303	0.43
16	E	1150	1150	180.35
16	E	1150	1150	180.35
17	E	1055	1055	79.86
17	E	1055	1055	79.87
18	E	928	928	47.23
18	E	928	928	47.20
19	E	521	521	6.42
19	E	521	521	6.42
20	E	295	295	0.04
20	E	295	295	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.330	0.183
C2	-1.152	-0.665	0.183
C3	1.152	-0.665	0.183
O4	-1.171	0.676	-0.268
O5	1.171	0.676	-0.268
O6	0.000	-1.353	-0.268
H7	0.000	2.337	-0.244
H8	0.000	1.371	1.294
H9	-2.024	-1.169	-0.244
H10	-1.187	-0.685	1.294
H11	2.024	-1.169	-0.244
H12	1.187	-0.685	1.294

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3031	2.3031	1.4150	1.4150	2.7200	1.0944	1.1122	3.2438	2.5896	3.2438	2.5896
C2	2.3031		2.3031	1.4150	2.7199	1.4150	3.2438	2.5896	1.0944	1.1122	3.2438	2.5896
C3	2.3031	2.3031		2.7199	1.4150	1.4150	3.2438	2.5896	3.2438	2.5896	1.0944	1.1122
O4	1.4150	1.4150	2.7199		2.3428	2.3428	2.0328	2.0724	2.0328	2.0724	3.6902	3.1398
O5	1.4150	2.7199	1.4150	2.3428		2.3428	2.0328	2.0724	3.6902	3.1398	2.0328	2.0724
O6	2.7200	1.4150	1.4150	2.3428	2.3428		3.6902	3.1398	2.0328	2.0724	2.0328	2.0724
H7	1.0944	3.2438	3.2438	2.0328	2.0328	3.6902		1.8168	4.0486	3.5936	4.0486	3.5936
H8	1.1122	2.5896	2.5896	2.0724	2.0724	3.1398	1.8168		3.5936	2.3745	3.5936	2.3745
H9	3.2438	1.0944	3.2438	2.0328	3.6902	2.0328	4.0486	3.5936		1.8168	4.0486	3.5936
H10	2.5896	1.1122	2.5896	2.0724	3.1398	2.0724	3.5936	2.3745	1.8168		3.5936	2.3745
H11	3.2438	3.2438	1.0944	3.6902	2.0328	2.0328	4.0486	3.5936	4.0486	3.5936		1.8168
H12	2.5896	2.5896	1.1122	3.1398	2.0724	2.0724	3.5936	2.3745	3.5936	2.3745	1.8168

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.941	C1	O5	C3	108.941
C2	O6	C3	108.941	O4	C1	O5	111.757
O4	C1	H7	107.516	O4	C1	H8	109.597
O4	C2	O6	111.757	O4	C2	H9	107.516
O4	C2	H10	109.597	O5	C1	H7	107.516
O5	C1	H8	109.597	O5	C3	O6	111.757
O5	C3	H11	107.516	O5	C3	H12	109.597
O6	C2	H9	107.516	O6	C2	H10	109.597
O6	C3	H11	107.516	O6	C3	H12	109.597
H7	C1	H8	110.832	H9	C2	H10	110.832
H11	C3	H12	110.832

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

using model chemistry: B97D3/6-31G(2df,p)

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	0.017
2	C	0.017
3	C	0.017
4	O	-0.232
5	O	-0.232
6	O	-0.232
7	H	0.132
8	H	0.084
9	H	0.132
10	H	0.084
11	H	0.132
12	H	0.084

<r²>	126.897
(<r²>)^1/2	11.265

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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