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	hartrees
Energy at 0K	-343.671134
Energy at 298.15K
HF Energy	-343.671134
Nuclear repulsion energy	270.097315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	3157	9.32
2	A₁	2938	2938	216.39
3	A₁	1522	1522	5.23
4	A₁	1239	1239	25.14
5	A₁	974	974	87.21
6	A₁	747	747	0.82
7	A₁	452	452	16.56
8	A₂	1397	1397	0.00
9	A₂	1248	1248	0.00
10	A₂	915	915	0.00
11	E	3153	3153	33.35
11	E	3153	3153	33.35
12	E	2921	2921	24.88
12	E	2921	2921	24.88
13	E	1507	1507	1.64
13	E	1507	1507	1.64
14	E	1444	1444	26.04
14	E	1444	1444	26.04
15	E	1332	1332	0.70
15	E	1332	1332	0.70
16	E	1175	1175	205.32
16	E	1175	1175	205.33
17	E	1071	1071	74.33
17	E	1071	1071	74.34
18	E	948	948	54.57
18	E	948	948	54.56
19	E	519	519	8.11
19	E	519	519	8.11
20	E	294	294	0.06
20	E	294	294	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.185
C2	-1.150	-0.664	0.185
C3	1.150	-0.664	0.185
O4	-1.168	0.674	-0.270
O5	1.168	0.674	-0.270
O6	0.000	-1.349	-0.270
H7	0.000	2.330	-0.237
H8	0.000	1.355	1.289
H9	-2.017	-1.165	-0.237
H10	-1.173	-0.677	1.289
H11	2.017	-1.165	-0.237
H12	1.173	-0.677	1.289

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3000	2.3000	1.4136	1.4136	2.7151	1.0867	1.1050	3.2344	2.5724	3.2344	2.5724
C2	2.3000		2.3000	1.4136	2.7151	1.4136	3.2344	2.5724	1.0867	1.1050	3.2344	2.5724
C3	2.3000	2.3000		2.7151	1.4136	1.4136	3.2344	2.5724	3.2344	2.5724	1.0867	1.1050
O4	1.4136	1.4136	2.7151		2.3363	2.3363	2.0261	2.0636	2.0261	2.0636	3.6786	3.1208
O5	1.4136	2.7151	1.4136	2.3363		2.3363	2.0261	2.0636	3.6786	3.1208	2.0261	2.0636
O6	2.7151	1.4136	1.4136	2.3363	2.3363		3.6786	3.1208	2.0261	2.0636	2.0261	2.0636
H7	1.0867	3.2344	3.2344	2.0261	2.0261	3.6786		1.8111	4.0349	3.5702	4.0349	3.5702
H8	1.1050	2.5724	2.5724	2.0636	2.0636	3.1208	1.8111		3.5702	2.3461	3.5702	2.3461
H9	3.2344	1.0867	3.2344	2.0261	3.6786	2.0261	4.0349	3.5702		1.8111	4.0349	3.5702
H10	2.5724	1.1050	2.5724	2.0636	3.1208	2.0636	3.5702	2.3461	1.8111		3.5702	2.3461
H11	3.2344	3.2344	1.0867	3.6786	2.0261	2.0261	4.0349	3.5702	4.0349	3.5702		1.8111
H12	2.5724	2.5724	1.1050	3.1208	2.0636	2.0636	3.5702	2.3461	3.5702	2.3461	1.8111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.886	C1	O5	C3	108.886
C2	O6	C3	108.886	O4	C1	O5	111.458
O4	C1	H7	107.539	O4	C1	H8	109.425
O4	C2	O6	111.458	O4	C2	H9	107.539
O4	C2	H10	109.425	O5	C1	H7	107.539
O5	C1	H8	109.425	O5	C3	O6	111.458
O5	C3	H11	107.539	O5	C3	H12	109.425
O6	C2	H9	107.539	O6	C2	H10	109.424
O6	C3	H11	107.539	O6	C3	H12	109.424
H7	C1	H8	111.446	H9	C2	H10	111.446
H11	C3	H12	111.446

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

using model chemistry: TPSSh/6-311G**

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	0.122
2	C	0.122
3	C	0.122
4	O	-0.354
5	O	-0.354
6	O	-0.354
7	H	0.131
8	H	0.101
9	H	0.131
10	H	0.101
11	H	0.131
12	H	0.101

<r²>	126.548
(<r²>)^1/2	11.249

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

using model chemistry: TPSSh/6-311G**

States and conformations

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