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	hartrees
Energy at 0K	-342.493838
Energy at 298.15K
HF Energy	-341.679108
Nuclear repulsion energy	272.926629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3047	10.96
2	A₁	3103	2867	198.19
3	A₁	1592	1471	2.25
4	A₁	1316	1216	34.96
5	A₁	1059	978	92.80
6	A₁	817	755	1.49
7	A₁	476	440	22.56
8	A₂	1469	1357	0.00
9	A₂	1318	1218	0.00
10	A₂	1130	1044	0.00
11	E	3293	3043	39.66
11	E	3293	3043	39.66
12	E	3082	2848	24.47
12	E	3082	2848	24.47
13	E	1573	1453	2.61
13	E	1573	1453	2.61
14	E	1528	1412	57.03
14	E	1528	1412	57.03
15	E	1402	1295	6.11
15	E	1402	1295	6.11
16	E	1298	1199	299.37
16	E	1298	1199	299.37
17	E	1148	1061	27.02
17	E	1148	1061	27.03
18	E	1051	971	29.81
18	E	1051	971	29.81
19	E	564	521	8.60
19	E	564	521	8.60
20	E	302	279	0.29
20	E	302	279	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.319	0.175
C2	-1.142	-0.660	0.175
C3	1.142	-0.660	0.175
O4	-1.151	0.665	-0.259
O5	1.151	0.665	-0.259
O6	0.000	-1.329	-0.259
H7	0.000	2.318	-0.257
H8	0.000	1.380	1.279
H9	-2.008	-1.159	-0.257
H10	-1.195	-0.690	1.279
H11	2.008	-1.159	-0.257
H12	1.195	-0.690	1.279

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2849	2.2849	1.3938	1.3938	2.6839	1.0887	1.1048	3.2187	2.5850	3.2187	2.5850
C2	2.2849		2.2849	1.3938	2.6839	1.3938	3.2187	2.5850	1.0887	1.1048	3.2187	2.5850
C3	2.2849	2.2849		2.6839	1.3938	1.3938	3.2187	2.5850	3.2187	2.5850	1.0887	1.1048
O4	1.3938	1.3938	2.6839		2.3023	2.3023	2.0149	2.0498	2.0149	2.0498	3.6476	3.1153
O5	1.3938	2.6839	1.3938	2.3023		2.3023	2.0149	2.0498	3.6476	3.1153	2.0149	2.0498
O6	2.6839	1.3938	1.3938	2.3023	2.3023		3.6476	3.1153	2.0149	2.0498	2.0149	2.0498
H7	1.0887	3.2187	3.2187	2.0149	2.0149	3.6476		1.7995	4.0154	3.5828	4.0154	3.5828
H8	1.1048	2.5850	2.5850	2.0498	2.0498	3.1153	1.7995		3.5828	2.3903	3.5828	2.3903
H9	3.2187	1.0887	3.2187	2.0149	3.6476	2.0149	4.0154	3.5828		1.7995	4.0154	3.5828
H10	2.5850	1.1048	2.5850	2.0498	3.1153	2.0498	3.5828	2.3903	1.7995		3.5828	2.3903
H11	3.2187	3.2187	1.0887	3.6476	2.0149	2.0149	4.0154	3.5828	4.0154	3.5828		1.7995
H12	2.5850	2.5850	1.1048	3.1153	2.0498	2.0498	3.5828	2.3903	3.5828	2.3903	1.7995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.109	C1	O5	C3	110.109
C2	O6	C3	110.109	O4	C1	O5	111.367
O4	C1	H7	107.887	O4	C1	H8	109.710
O4	C2	O6	111.367	O4	C2	H9	107.887
O4	C2	H10	109.710	O5	C1	H7	107.887
O5	C1	H8	109.710	O5	C3	O6	111.367
O5	C3	H11	107.887	O5	C3	H12	109.710
O6	C2	H9	107.887	O6	C2	H10	109.710
O6	C3	H11	107.887	O6	C3	H12	109.710
H7	C1	H8	110.245	H9	C2	H10	110.245
H11	C3	H12	110.245

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

using model chemistry: CID/cc-pVDZ

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/cc-pVDZ

States and conformations

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