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	hartrees
Energy at 0K	-343.465403
Energy at 298.15K
HF Energy	-343.465403
Nuclear repulsion energy	271.706182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3017	8.61
2	A₁	2934	2820	173.20
3	A₁	1513	1454	6.25
4	A₁	1246	1198	22.83
5	A₁	1004	965	70.83
6	A₁	767	737	0.84
7	A₁	463	445	16.12
8	A₂	1401	1346	0.00
9	A₂	1250	1201	0.00
10	A₂	980	942	0.00
11	E	3134	3013	35.95
11	E	3134	3013	35.94
12	E	2917	2805	25.02
12	E	2917	2805	25.01
13	E	1496	1438	3.17
13	E	1496	1438	3.17
14	E	1447	1391	25.51
14	E	1447	1391	25.51
15	E	1333	1281	1.20
15	E	1333	1281	1.20
16	E	1205	1158	233.39
16	E	1205	1158	233.39
17	E	1091	1049	36.09
17	E	1091	1049	36.09
18	E	980	942	38.37
18	E	980	942	38.37
19	E	534	513	7.37
19	E	534	513	7.37
20	E	296	284	0.04
20	E	296	284	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.179
C2	-1.143	-0.660	0.179
C3	1.143	-0.660	0.179
O4	-1.159	0.669	-0.265
O5	1.159	0.669	-0.265
O6	0.000	-1.339	-0.265
H7	0.000	2.325	-0.245
H8	0.000	1.367	1.287
H9	-2.014	-1.163	-0.245
H10	-1.184	-0.683	1.287
H11	2.014	-1.163	-0.245
H12	1.184	-0.683	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2858	2.2858	1.4017	1.4017	2.6954	1.0914	1.1088	3.2244	2.5770	3.2244	2.5770
C2	2.2858		2.2858	1.4017	2.6954	1.4017	3.2244	2.5770	1.0914	1.1088	3.2244	2.5770
C3	2.2858	2.2858		2.6954	1.4017	1.4017	3.2244	2.5770	3.2244	2.5770	1.0914	1.1088
O4	1.4017	1.4017	2.6954		2.3190	2.3190	2.0215	2.0591	2.0215	2.0591	3.6641	3.1193
O5	1.4017	2.6954	1.4017	2.3190		2.3190	2.0215	2.0591	3.6641	3.1193	2.0215	2.0591
O6	2.6954	1.4017	1.4017	2.3190	2.3190		3.6641	3.1193	2.0215	2.0591	2.0215	2.0591
H7	1.0914	3.2244	3.2244	2.0215	2.0215	3.6641		1.8071	4.0273	3.5777	4.0273	3.5777
H8	1.1088	2.5770	2.5770	2.0591	2.0591	3.1193	1.8071		3.5777	2.3674	3.5777	2.3674
H9	3.2244	1.0914	3.2244	2.0215	3.6641	2.0215	4.0273	3.5777		1.8071	4.0273	3.5777
H10	2.5770	1.1088	2.5770	2.0591	3.1193	2.0591	3.5777	2.3674	1.8071		3.5777	2.3674
H11	3.2244	3.2244	1.0914	3.6641	2.0215	2.0215	4.0273	3.5777	4.0273	3.5777		1.8071
H12	2.5770	2.5770	1.1088	3.1193	2.0591	2.0591	3.5777	2.3674	3.5777	2.3674	1.8071

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.248	C1	O5	C3	109.248
C2	O6	C3	109.248	O4	C1	O5	111.627
O4	C1	H7	107.707	O4	C1	H8	109.661
O4	C2	O6	111.628	O4	C2	H9	107.707
O4	C2	H10	109.661	O5	C1	H7	107.707
O5	C1	H8	109.661	O5	C3	O6	111.628
O5	C3	H11	107.707	O5	C3	H12	109.661
O6	C2	H9	107.707	O6	C2	H10	109.661
O6	C3	H11	107.707	O6	C3	H12	109.661
H7	C1	H8	110.444	H9	C2	H10	110.444
H11	C3	H12	110.444

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

using model chemistry: B3PW91/6-31G(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	-0.009
2	C	-0.009
3	C	-0.009
4	O	-0.248
5	O	-0.248
6	O	-0.248
7	H	0.153
8	H	0.104
9	H	0.153
10	H	0.104
11	H	0.153
12	H	0.104

<r²>	125.142
(<r²>)^1/2	11.187

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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