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	hartrees
Energy at 0K	-343.611211
Energy at 298.15K
HF Energy	-343.611211
Nuclear repulsion energy	272.210907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3030	6.62
2	A₁	2961	2841	180.53
3	A₁	1524	1462	6.28
4	A₁	1252	1201	23.98
5	A₁	1009	967	77.27
6	A₁	772	740	0.88
7	A₁	461	442	18.01
8	A₂	1407	1349	0.00
9	A₂	1258	1207	0.00
10	A₂	992	951	0.00
11	E	3155	3026	30.35
11	E	3155	3026	30.35
12	E	2946	2826	23.74
12	E	2946	2826	23.74
13	E	1507	1445	2.86
13	E	1507	1445	2.86
14	E	1448	1389	20.15
14	E	1448	1389	20.15
15	E	1341	1286	2.22
15	E	1341	1286	2.22
16	E	1212	1163	242.83
16	E	1212	1163	242.83
17	E	1095	1050	40.39
17	E	1095	1050	40.39
18	E	983	943	46.27
18	E	983	943	46.27
19	E	537	516	7.86
19	E	537	516	7.86
20	E	297	285	0.05
20	E	297	285	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.178
C2	-1.143	-0.660	0.178
C3	1.143	-0.660	0.178
O4	-1.157	0.668	-0.263
O5	1.157	0.668	-0.263
O6	0.000	-1.336	-0.263
H7	0.000	2.320	-0.245
H8	0.000	1.364	1.280
H9	-2.009	-1.160	-0.245
H10	-1.181	-0.682	1.280
H11	2.009	-1.160	-0.245
H12	1.181	-0.682	1.280

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2859	2.2859	1.3996	1.3996	2.6924	1.0859	1.1027	3.2194	2.5721	3.2194	2.5721
C2	2.2859		2.2859	1.3996	2.6924	1.3996	3.2194	2.5721	1.0859	1.1027	3.2194	2.5721
C3	2.2859	2.2859		2.6924	1.3996	1.3996	3.2194	2.5721	3.2194	2.5721	1.0859	1.1027
O4	1.3996	1.3996	2.6924		2.3143	2.3143	2.0169	2.0507	2.0169	2.0507	3.6561	3.1100
O5	1.3996	2.6924	1.3996	2.3143		2.3143	2.0169	2.0507	3.6561	3.1100	2.0169	2.0507
O6	2.6924	1.3996	1.3996	2.3143	2.3143		3.6561	3.1100	2.0169	2.0507	2.0169	2.0507
H7	1.0859	3.2194	3.2194	2.0169	2.0169	3.6561		1.7997	4.0183	3.5681	4.0183	3.5681
H8	1.1027	2.5721	2.5721	2.0507	2.0507	3.1100	1.7997		3.5681	2.3622	3.5681	2.3622
H9	3.2194	1.0859	3.2194	2.0169	3.6561	2.0169	4.0183	3.5681		1.7997	4.0183	3.5681
H10	2.5721	1.1027	2.5721	2.0507	3.1100	2.0507	3.5681	2.3622	1.7997		3.5681	2.3622
H11	3.2194	3.2194	1.0859	3.6561	2.0169	2.0169	4.0183	3.5681	4.0183	3.5681		1.7997
H12	2.5721	2.5721	1.1027	3.1100	2.0507	2.0507	3.5681	2.3622	3.5681	2.3622	1.7997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.502	C1	O5	C3	109.502
C2	O6	C3	109.502	O4	C1	O5	111.539
O4	C1	H7	107.815	O4	C1	H8	109.509
O4	C2	O6	111.539	O4	C2	H9	107.815
O4	C2	H10	109.509	O5	C1	H7	107.815
O5	C1	H8	109.509	O5	C3	O6	111.539
O5	C3	H11	107.815	O5	C3	H12	109.509
O6	C2	H9	107.815	O6	C2	H10	109.509
O6	C3	H11	107.815	O6	C3	H12	109.509
H7	C1	H8	110.633	H9	C2	H10	110.633
H11	C3	H12	110.633

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

using model chemistry: mPW1PW91/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	0.146
2	C	0.146
3	C	0.146
4	O	-0.269
5	O	-0.269
6	O	-0.269
7	H	0.091
8	H	0.031
9	H	0.091
10	H	0.031
11	H	0.091
12	H	0.031

<r²>	125.050
(<r²>)^1/2	11.183

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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