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	hartrees
Energy at 0K	-343.707046
Energy at 298.15K
HF Energy	-343.707046
Nuclear repulsion energy	270.590019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3142	5.93
2	A₁	2939	2939	184.72
3	A₁	1522	1522	5.26
4	A₁	1240	1240	21.42
5	A₁	977	977	74.06
6	A₁	746	746	0.68
7	A₁	449	449	16.68
8	A₂	1398	1398	0.00
9	A₂	1245	1245	0.00
10	A₂	917	917	0.00
11	E	3139	3139	28.05
11	E	3139	3139	28.05
12	E	2924	2924	22.53
12	E	2924	2924	22.53
13	E	1507	1507	1.44
13	E	1507	1507	1.44
14	E	1434	1434	17.52
14	E	1434	1434	17.51
15	E	1328	1328	1.08
15	E	1328	1328	1.08
16	E	1177	1177	203.10
16	E	1177	1177	203.10
17	E	1073	1073	72.25
17	E	1073	1073	72.25
18	E	945	945	61.53
18	E	945	945	61.52
19	E	519	519	8.01
19	E	519	519	8.01
20	E	292	292	0.03
20	E	292	292	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.183
C2	-1.150	-0.664	0.183
C3	1.150	-0.664	0.183
O4	-1.164	0.672	-0.269
O5	1.164	0.672	-0.269
O6	0.000	-1.344	-0.269
H7	0.000	2.329	-0.238
H8	0.000	1.355	1.286
H9	-2.017	-1.165	-0.238
H10	-1.173	-0.677	1.286
H11	2.017	-1.165	-0.238
H12	1.173	-0.677	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2999	2.2999	1.4106	1.4106	2.7102	1.0862	1.1031	3.2339	2.5718	3.2339	2.5718
C2	2.2999		2.2999	1.4106	2.7102	1.4106	3.2339	2.5718	1.0862	1.1031	3.2339	2.5718
C3	2.2999	2.2999		2.7102	1.4106	1.4106	3.2339	2.5718	3.2339	2.5718	1.0862	1.1031
O4	1.4106	1.4106	2.7102		2.3287	2.3287	2.0254	2.0589	2.0254	2.0589	3.6738	3.1151
O5	1.4106	2.7102	1.4106	2.3287		2.3287	2.0254	2.0589	3.6738	3.1151	2.0254	2.0589
O6	2.7102	1.4106	1.4106	2.3287	2.3287		3.6738	3.1151	2.0254	2.0589	2.0254	2.0589
H7	1.0862	3.2339	3.2339	2.0254	2.0254	3.6738		1.8085	4.0342	3.5691	4.0342	3.5691
H8	1.1031	2.5718	2.5718	2.0589	2.0589	3.1151	1.8085		3.5691	2.3469	3.5691	2.3469
H9	3.2339	1.0862	3.2339	2.0254	3.6738	2.0254	4.0342	3.5691		1.8085	4.0342	3.5691
H10	2.5718	1.1031	2.5718	2.0589	3.1151	2.0589	3.5691	2.3469	1.8085		3.5691	2.3469
H11	3.2339	3.2339	1.0862	3.6738	2.0254	2.0254	4.0342	3.5691	4.0342	3.5691		1.8085
H12	2.5718	2.5718	1.1031	3.1151	2.0589	2.0589	3.5691	2.3469	3.5691	2.3469	1.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.217	C1	O5	C3	109.217
C2	O6	C3	109.216	O4	C1	O5	111.263
O4	C1	H7	107.715	O4	C1	H8	109.376
O4	C2	O6	111.263	O4	C2	H9	107.715
O4	C2	H10	109.376	O5	C1	H7	107.715
O5	C1	H8	109.376	O5	C3	O6	111.263
O5	C3	H11	107.715	O5	C3	H12	109.376
O6	C2	H9	107.715	O6	C2	H10	109.376
O6	C3	H11	107.715	O6	C3	H12	109.376
H7	C1	H8	111.390	H9	C2	H10	111.390
H11	C3	H12	111.390

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

using model chemistry: TPSSh/6-311+G(3df,2p)

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	0.533
2	C	0.533
3	C	0.533
4	O	-0.693
5	O	-0.693
6	O	-0.693
7	H	0.070
8	H	0.090
9	H	0.070
10	H	0.090
11	H	0.070
12	H	0.090

<r²>	126.449
(<r²>)^1/2	11.245

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

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

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