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	hartrees
Energy at 0K	-342.904492
Energy at 298.15K
HF Energy	-341.689557
Nuclear repulsion energy	272.715088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3014	8.17
2	A₁	3027	2851	136.51
3	A₁	1569	1477	4.73
4	A₁	1289	1214	22.18
5	A₁	1030	970	68.13
6	A₁	784	738	0.96
7	A₁	489	460	19.31
8	A₂	1438	1354	0.00
9	A₂	1296	1220	0.00
10	A₂	1072	1009	0.00
11	E	3197	3010	30.46
11	E	3197	3010	30.46
12	E	3011	2836	18.22
12	E	3011	2836	18.22
13	E	1549	1459	0.92
13	E	1549	1459	0.92
14	E	1488	1401	30.72
14	E	1488	1401	30.72
15	E	1379	1298	2.26
15	E	1379	1298	2.26
16	E	1250	1177	240.70
16	E	1250	1177	240.70
17	E	1123	1058	32.85
17	E	1123	1058	32.85
18	E	1014	955	28.25
18	E	1014	955	28.25
19	E	544	512	8.40
19	E	544	512	8.40
20	E	310	292	0.13
20	E	310	292	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.314	0.182
C2	-1.138	-0.657	0.182
C3	1.138	-0.657	0.182
O4	-1.155	0.667	-0.267
O5	1.155	0.667	-0.267
O6	0.000	-1.333	-0.267
H7	0.000	2.317	-0.234
H8	0.000	1.353	1.282
H9	-2.007	-1.159	-0.234
H10	-1.171	-0.676	1.282
H11	2.007	-1.159	-0.234
H12	1.171	-0.676	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2760	2.2760	1.3980	1.3980	2.6853	1.0862	1.1010	3.2118	2.5581	3.2118	2.5581
C2	2.2760		2.2760	1.3980	2.6853	1.3980	3.2118	2.5581	1.0862	1.1010	3.2118	2.5581
C3	2.2760	2.2760		2.6853	1.3980	1.3980	3.2118	2.5581	3.2118	2.5581	1.0862	1.1010
O4	1.3980	1.3980	2.6853		2.3095	2.3095	2.0148	2.0506	2.0148	2.0506	3.6510	3.1008
O5	1.3980	2.6853	1.3980	2.3095		2.3095	2.0148	2.0506	3.6510	3.1008	2.0148	2.0506
O6	2.6853	1.3980	1.3980	2.3095	2.3095		3.6510	3.1008	2.0148	2.0506	2.0148	2.0506
H7	1.0862	3.2118	3.2118	2.0148	2.0148	3.6510		1.7973	4.0139	3.5544	4.0139	3.5544
H8	1.1010	2.5581	2.5581	2.0506	2.0506	3.1008	1.7973		3.5544	2.3426	3.5544	2.3426
H9	3.2118	1.0862	3.2118	2.0148	3.6510	2.0148	4.0139	3.5544		1.7973	4.0139	3.5544
H10	2.5581	1.1010	2.5581	2.0506	3.1008	2.0506	3.5544	2.3426	1.7973		3.5544	2.3426
H11	3.2118	3.2118	1.0862	3.6510	2.0148	2.0148	4.0139	3.5544	4.0139	3.5544		1.7973
H12	2.5581	2.5581	1.1010	3.1008	2.0506	2.0506	3.5544	2.3426	3.5544	2.3426	1.7973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.986	C1	O5	C3	108.986
C2	O6	C3	108.986	O4	C1	O5	111.386
O4	C1	H7	107.739	O4	C1	H8	109.712
O4	C2	O6	111.386	O4	C2	H9	107.739
O4	C2	H10	109.712	O5	C1	H7	107.739
O5	C1	H8	109.712	O5	C3	O6	111.386
O5	C3	H11	107.739	O5	C3	H12	109.712
O6	C2	H9	107.739	O6	C2	H10	109.712
O6	C3	H11	107.739	O6	C3	H12	109.712
H7	C1	H8	110.519	H9	C2	H10	110.519
H11	C3	H12	110.519

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

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

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