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	hartrees
Energy at 0K	-342.625751
Energy at 298.15K
HF Energy	-341.652122
Nuclear repulsion energy	270.482586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3039	11.92
2	A₁	3008	2857	161.83
3	A₁	1582	1502	4.02
4	A₁	1282	1217	23.05
5	A₁	1017	966	82.37
6	A₁	777	738	0.91
7	A₁	481	457	22.71
8	A₂	1427	1355	0.00
9	A₂	1280	1215	0.00
10	A₂	1059	1006	0.00
11	E	3195	3035	32.57
11	E	3195	3035	32.57
12	E	2991	2841	18.96
12	E	2991	2841	18.96
13	E	1561	1482	0.18
13	E	1561	1482	0.18
14	E	1483	1409	39.60
14	E	1483	1409	39.60
15	E	1364	1295	2.06
15	E	1364	1295	2.06
16	E	1238	1176	243.28
16	E	1238	1176	243.28
17	E	1118	1062	41.88
17	E	1118	1062	41.88
18	E	997	947	32.89
18	E	997	947	32.89
19	E	537	510	10.21
19	E	537	510	10.21
20	E	305	289	0.18
20	E	305	289	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.328	0.182
C2	-1.150	-0.664	0.182
C3	1.150	-0.664	0.182
O4	-1.164	0.672	-0.267
O5	1.164	0.672	-0.267
O6	0.000	-1.345	-0.267
H7	0.000	2.331	-0.244
H8	0.000	1.371	1.287
H9	-2.019	-1.165	-0.244
H10	-1.187	-0.686	1.287
H11	2.019	-1.165	-0.244
H12	1.187	-0.686	1.287

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2997	2.2997	1.4098	1.4098	2.7099	1.0901	1.1061	3.2362	2.5855	3.2362	2.5855
C2	2.2997		2.2997	1.4098	2.7099	1.4098	3.2362	2.5855	1.0901	1.1061	3.2362	2.5855
C3	2.2997	2.2997		2.7099	1.4098	1.4098	3.2362	2.5855	3.2362	2.5855	1.0901	1.1061
O4	1.4098	1.4098	2.7099		2.3290	2.3290	2.0267	2.0643	2.0267	2.0643	3.6756	3.1293
O5	1.4098	2.7099	1.4098	2.3290		2.3290	2.0267	2.0643	3.6756	3.1293	2.0267	2.0643
O6	2.7099	1.4098	1.4098	2.3290	2.3290		3.6756	3.1293	2.0267	2.0643	2.0267	2.0643
H7	1.0901	3.2362	3.2362	2.0267	2.0267	3.6756		1.8075	4.0373	3.5854	4.0373	3.5854
H8	1.1061	2.5855	2.5855	2.0643	2.0643	3.1293	1.8075		3.5854	2.3749	3.5854	2.3749
H9	3.2362	1.0901	3.2362	2.0267	3.6756	2.0267	4.0373	3.5854		1.8075	4.0373	3.5854
H10	2.5855	1.1061	2.5855	2.0643	3.1293	2.0643	3.5854	2.3749	1.8075		3.5854	2.3749
H11	3.2362	3.2362	1.0901	3.6756	2.0267	2.0267	4.0373	3.5854	4.0373	3.5854		1.8075
H12	2.5855	2.5855	1.1061	3.1293	2.0643	2.0643	3.5854	2.3749	3.5854	2.3749	1.8075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.295	C1	O5	C3	109.295
C2	O6	C3	109.295	O4	C1	O5	111.381
O4	C1	H7	107.647	O4	C1	H8	109.679
O4	C2	O6	111.381	O4	C2	H9	107.647
O4	C2	H10	109.680	O5	C1	H7	107.647
O5	C1	H8	109.679	O5	C3	O6	111.381
O5	C3	H11	107.647	O5	C3	H12	109.680
O6	C2	H9	107.647	O6	C2	H10	109.679
O6	C3	H11	107.647	O6	C3	H12	109.679
H7	C1	H8	110.777	H9	C2	H10	110.777
H11	C3	H12	110.777

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

using model chemistry: CCSD=FULL/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: CCSD=FULL/6-31G*

States and conformations

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