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	hartrees
Energy at 0K	-343.486571
Energy at 298.15K
HF Energy	-343.486571
Nuclear repulsion energy	271.738488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3029	10.53
2	A₁	2976	2831	188.29
3	A₁	1537	1463	5.78
4	A₁	1255	1194	23.88
5	A₁	1014	965	84.93
6	A₁	773	735	1.27
7	A₁	465	443	18.77
8	A₂	1411	1343	0.00
9	A₂	1262	1200	0.00
10	A₂	1012	963	0.00
11	E	3180	3025	34.29
11	E	3180	3025	34.27
12	E	2958	2815	25.03
12	E	2958	2815	25.02
13	E	1519	1445	2.27
13	E	1519	1445	2.27
14	E	1464	1393	35.02
14	E	1464	1393	35.02
15	E	1347	1282	1.68
15	E	1347	1282	1.68
16	E	1224	1164	255.09
16	E	1224	1164	255.09
17	E	1103	1050	34.29
17	E	1103	1050	34.29
18	E	994	946	39.95
18	E	994	946	39.95
19	E	535	509	9.00
19	E	535	509	9.00
20	E	297	283	0.06
20	E	297	283	0.06

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	-1.160	0.670	-0.264
O5	1.160	0.670	-0.264
O6	0.000	-1.339	-0.264
H7	0.000	2.324	-0.244
H8	0.000	1.366	1.284
H9	-2.012	-1.162	-0.244
H10	-1.183	-0.683	1.284
H11	2.012	-1.162	-0.244
H12	1.183	-0.683	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2867	2.2867	1.4018	1.4018	2.6963	1.0888	1.1061	3.2231	2.5756	3.2231	2.5756
C2	2.2867		2.2867	1.4018	2.6963	1.4018	3.2231	2.5756	1.0888	1.1061	3.2231	2.5756
C3	2.2867	2.2867		2.6963	1.4018	1.4018	3.2231	2.5756	3.2231	2.5756	1.0888	1.1061
O4	1.4018	1.4018	2.6963		2.3199	2.3199	2.0202	2.0561	2.0202	2.0561	3.6630	3.1171
O5	1.4018	2.6963	1.4018	2.3199		2.3199	2.0202	2.0561	3.6630	3.1171	2.0202	2.0561
O6	2.6963	1.4018	1.4018	2.3199	2.3199		3.6630	3.1171	2.0202	2.0561	2.0202	2.0561
H7	1.0888	3.2231	3.2231	2.0202	2.0202	3.6630		1.8033	4.0245	3.5740	4.0245	3.5740
H8	1.1061	2.5756	2.5756	2.0561	2.0561	3.1171	1.8033		3.5740	2.3659	3.5740	2.3659
H9	3.2231	1.0888	3.2231	2.0202	3.6630	2.0202	4.0245	3.5740		1.8033	4.0245	3.5740
H10	2.5756	1.1061	2.5756	2.0561	3.1171	2.0561	3.5740	2.3659	1.8033		3.5740	2.3659
H11	3.2231	3.2231	1.0888	3.6630	2.0202	2.0202	4.0245	3.5740	4.0245	3.5740		1.8033
H12	2.5756	2.5756	1.1061	3.1171	2.0561	2.0561	3.5740	2.3659	3.5740	2.3659	1.8033

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.300	C1	O5	C3	109.300
C2	O6	C3	109.300	O4	C1	O5	111.679
O4	C1	H7	107.750	O4	C1	H8	109.574
O4	C2	O6	111.679	O4	C2	H9	107.750
O4	C2	H10	109.574	O5	C1	H7	107.750
O5	C1	H8	109.574	O5	C3	O6	111.679
O5	C3	H11	107.750	O5	C3	H12	109.574
O6	C2	H9	107.750	O6	C2	H10	109.574
O6	C3	H11	107.750	O6	C3	H12	109.574
H7	C1	H8	110.486	H9	C2	H10	110.486
H11	C3	H12	110.486

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

using model chemistry: mPW1PW91/6-31G**

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	-0.474
5	O	-0.474
6	O	-0.474
7	H	0.155
8	H	0.106
9	H	0.155
10	H	0.106
11	H	0.155
12	H	0.106

<r²>	125.229
(<r²>)^1/2	11.191

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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