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	hartrees
Energy at 0K	-342.431419
Energy at 298.15K
HF Energy	-341.655347
Nuclear repulsion energy	272.676290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3059	13.75
2	A₁	3124	2886	173.14
3	A₁	1641	1516	2.75
4	A₁	1329	1228	30.59
5	A₁	1061	980	91.08
6	A₁	814	752	1.36
7	A₁	478	441	24.74
8	A₂	1486	1373	0.00
9	A₂	1332	1230	0.00
10	A₂	1133	1046	0.00
11	E	3307	3055	35.56
11	E	3307	3055	35.56
12	E	3105	2868	20.81
12	E	3105	2868	20.81
13	E	1620	1496	0.15
13	E	1620	1496	0.15
14	E	1546	1428	51.09
14	E	1546	1428	51.09
15	E	1417	1309	4.20
15	E	1417	1309	4.20
16	E	1303	1204	288.26
16	E	1303	1204	288.26
17	E	1165	1076	36.90
17	E	1165	1076	36.90
18	E	1045	966	33.08
18	E	1045	966	33.08
19	E	559	516	10.67
19	E	559	516	10.67
20	E	303	280	0.23
20	E	303	280	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.176
C2	-1.146	-0.662	0.176
C3	1.146	-0.662	0.176
O4	-1.153	0.666	-0.259
O5	1.153	0.666	-0.259
O6	0.000	-1.331	-0.259
H7	0.000	2.313	-0.259
H8	0.000	1.385	1.271
H9	-2.003	-1.156	-0.259
H10	-1.199	-0.692	1.271
H11	2.003	-1.156	-0.259
H12	1.199	-0.692	1.271

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2921	2.2921	1.3966	1.3966	2.6897	1.0812	1.0965	3.2174	2.5885	3.2174	2.5885
C2	2.2921		2.2921	1.3966	2.6897	1.3966	3.2174	2.5885	1.0812	1.0965	3.2174	2.5885
C3	2.2921	2.2921		2.6897	1.3966	1.3966	3.2174	2.5885	3.2174	2.5885	1.0812	1.0965
O4	1.3966	1.3966	2.6897		2.3054	2.3054	2.0107	2.0459	2.0107	2.0459	3.6440	3.1170
O5	1.3966	2.6897	1.3966	2.3054		2.3054	2.0107	2.0459	3.6440	3.1170	2.0107	2.0459
O6	2.6897	1.3966	1.3966	2.3054	2.3054		3.6440	3.1170	2.0107	2.0459	2.0107	2.0459
H7	1.0812	3.2174	3.2174	2.0107	2.0107	3.6440		1.7897	4.0062	3.5795	4.0062	3.5795
H8	1.0965	2.5885	2.5885	2.0459	2.0459	3.1170	1.7897		3.5795	2.3987	3.5795	2.3987
H9	3.2174	1.0812	3.2174	2.0107	3.6440	2.0107	4.0062	3.5795		1.7897	4.0062	3.5795
H10	2.5885	1.0965	2.5885	2.0459	3.1170	2.0459	3.5795	2.3987	1.7897		3.5795	2.3987
H11	3.2174	3.2174	1.0812	3.6440	2.0107	2.0107	4.0062	3.5795	4.0062	3.5795		1.7897
H12	2.5885	2.5885	1.0965	3.1170	2.0459	2.0459	3.5795	2.3987	3.5795	2.3987	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.288	C1	O5	C3	110.288
C2	O6	C3	110.288	O4	C1	O5	111.253
O4	C1	H7	107.801	O4	C1	H8	109.711
O4	C2	O6	111.253	O4	C2	H9	107.801
O4	C2	H10	109.711	O5	C1	H7	107.801
O5	C1	H8	109.711	O5	C3	O6	111.253
O5	C3	H11	107.801	O5	C3	H12	109.711
O6	C2	H9	107.801	O6	C2	H10	109.711
O6	C3	H11	107.801	O6	C3	H12	109.711
H7	C1	H8	110.534	H9	C2	H10	110.534
H11	C3	H12	110.534

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

using model chemistry: CID/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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All results from a given calculation for C3H6O3 (1,3,5-Trioxane)

using model chemistry: CID/6-31G*

States and conformations

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