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	hartrees
Energy at 0K	-343.715190
Energy at 298.15K
HF Energy	-343.715190
Nuclear repulsion energy	270.265518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3033	5.98
2	A₁	2941	2839	184.19
3	A₁	1520	1467	5.43
4	A₁	1237	1194	21.49
5	A₁	973	939	73.95
6	A₁	741	716	0.70
7	A₁	446	431	16.20
8	A₂	1394	1345	0.00
9	A₂	1242	1199	0.00
10	A₂	913	881	0.00
11	E	3140	3030	27.20
11	E	3140	3030	27.20
12	E	2927	2826	22.07
12	E	2927	2826	22.06
13	E	1504	1452	1.32
13	E	1504	1452	1.32
14	E	1430	1380	17.49
14	E	1430	1380	17.49
15	E	1325	1279	1.18
15	E	1325	1279	1.18
16	E	1172	1131	201.49
16	E	1172	1131	201.50
17	E	1069	1031	72.33
17	E	1069	1031	72.33
18	E	941	908	61.09
18	E	941	908	61.08
19	E	517	499	7.79
19	E	517	499	7.79
20	E	290	280	0.03
20	E	290	280	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.184
C2	-1.151	-0.664	0.184
C3	1.151	-0.664	0.184
O4	-1.166	0.673	-0.269
O5	1.166	0.673	-0.269
O6	0.000	-1.347	-0.269
H7	0.000	2.331	-0.236
H8	0.000	1.354	1.287
H9	-2.018	-1.165	-0.236
H10	-1.173	-0.677	1.287
H11	2.018	-1.165	-0.236
H12	1.173	-0.677	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3017	2.3017	1.4127	1.4127	2.7139	1.0862	1.1029	3.2359	2.5718	3.2359	2.5718
C2	2.3017		2.3017	1.4127	2.7139	1.4127	3.2359	2.5718	1.0863	1.1029	3.2359	2.5718
C3	2.3017	2.3017		2.7139	1.4127	1.4127	3.2359	2.5718	3.2359	2.5718	1.0863	1.1029
O4	1.4127	1.4127	2.7139		2.3328	2.3328	2.0267	2.0604	2.0267	2.0604	3.6775	3.1170
O5	1.4127	2.7139	1.4127	2.3328		2.3328	2.0267	2.0604	3.6775	3.1170	2.0267	2.0604
O6	2.7139	1.4127	1.4127	2.3328	2.3328		3.6775	3.1170	2.0267	2.0604	2.0267	2.0604
H7	1.0862	3.2359	3.2359	2.0267	2.0267	3.6775		1.8092	4.0365	3.5692	4.0365	3.5692
H8	1.1029	2.5718	2.5718	2.0604	2.0604	3.1170	1.8092		3.5692	2.3451	3.5692	2.3451
H9	3.2359	1.0863	3.2359	2.0267	3.6775	2.0267	4.0365	3.5692		1.8092	4.0365	3.5692
H10	2.5718	1.1029	2.5718	2.0604	3.1170	2.0604	3.5692	2.3451	1.8092		3.5692	2.3451
H11	3.2359	3.2359	1.0863	3.6775	2.0267	2.0267	4.0365	3.5692	4.0365	3.5692		1.8092
H12	2.5718	2.5718	1.1029	3.1170	2.0604	2.0604	3.5692	2.3451	3.5692	2.3451	1.8092

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.102	C1	O5	C3	109.102
C2	O6	C3	109.101	O4	C1	O5	111.305
O4	C1	H7	107.673	O4	C1	H8	109.359
O4	C2	O6	111.305	O4	C2	H9	107.673
O4	C2	H10	109.359	O5	C1	H7	107.673
O5	C1	H8	109.359	O5	C3	O6	111.305
O5	C3	H11	107.673	O5	C3	H12	109.359
O6	C2	H9	107.673	O6	C2	H10	109.359
O6	C3	H11	107.673	O6	C3	H12	109.359
H7	C1	H8	111.468	H9	C2	H10	111.468
H11	C3	H12	111.468

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	0.213
2	C	0.213
3	C	0.213
4	O	-0.553
5	O	-0.553
6	O	-0.553
7	H	0.184
8	H	0.156
9	H	0.184
10	H	0.156
11	H	0.184
12	H	0.156

<r²>	126.687
(<r²>)^1/2	11.256

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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