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	hartrees
Energy at 0K	-342.681217
Energy at 298.15K
HF Energy	-341.675427
Nuclear repulsion energy	270.362705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3059	10.56
2	A₁	2989	2867	192.84
3	A₁	1527	1465	3.13
4	A₁	1265	1213	27.22
5	A₁	1008	967	83.32
6	A₁	774	742	1.11
7	A₁	477	458	19.95
8	A₂	1409	1351	0.00
9	A₂	1263	1212	0.00
10	A₂	1040	998	0.00
11	E	3184	3055	37.86
11	E	3184	3055	37.86
12	E	2970	2849	23.64
12	E	2970	2849	23.64
13	E	1510	1449	1.34
13	E	1510	1449	1.34
14	E	1464	1404	46.68
14	E	1464	1404	46.68
15	E	1345	1291	2.47
15	E	1345	1291	2.47
16	E	1224	1174	254.11
16	E	1224	1174	254.11
17	E	1097	1053	34.90
17	E	1097	1053	34.91
18	E	997	957	28.62
18	E	997	957	28.62
19	E	539	517	7.96
19	E	539	517	7.96
20	E	303	291	0.21
20	E	303	291	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.182
C2	-1.147	-0.662	0.182
C3	1.147	-0.662	0.182
O4	-1.166	0.673	-0.269
O5	1.166	0.673	-0.269
O6	0.000	-1.346	-0.269
H7	0.000	2.339	-0.239
H8	0.000	1.363	1.297
H9	-2.025	-1.169	-0.239
H10	-1.180	-0.681	1.297
H11	2.025	-1.169	-0.239
H12	1.180	-0.681	1.297

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2936	2.2936	1.4092	1.4092	2.7078	1.0984	1.1153	3.2398	2.5802	3.2398	2.5802
C2	2.2936		2.2936	1.4092	2.7078	1.4092	3.2398	2.5802	1.0984	1.1153	3.2398	2.5802
C3	2.2936	2.2936		2.7078	1.4092	1.4092	3.2398	2.5802	3.2398	2.5802	1.0984	1.1153
O4	1.4092	1.4092	2.7078		2.3310	2.3310	2.0332	2.0701	2.0332	2.0701	3.6845	3.1284
O5	1.4092	2.7078	1.4092	2.3310		2.3310	2.0332	2.0701	3.6845	3.1284	2.0332	2.0701
O6	2.7078	1.4092	1.4092	2.3310	2.3310		3.6845	3.1284	2.0332	2.0701	2.0332	2.0701
H7	1.0984	3.2398	3.2398	2.0332	2.0332	3.6845		1.8197	4.0505	3.5877	4.0505	3.5877
H8	1.1153	2.5802	2.5802	2.0701	2.0701	3.1284	1.8197		3.5877	2.3602	3.5877	2.3602
H9	3.2398	1.0984	3.2398	2.0332	3.6845	2.0332	4.0505	3.5877		1.8197	4.0505	3.5877
H10	2.5802	1.1153	2.5802	2.0701	3.1284	2.0701	3.5877	2.3602	1.8197		3.5877	2.3602
H11	3.2398	3.2398	1.0984	3.6845	2.0332	2.0332	4.0505	3.5877	4.0505	3.5877		1.8197
H12	2.5802	2.5802	1.1153	3.1284	2.0701	2.0701	3.5877	2.3602	3.5877	2.3602	1.8197

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.932	C1	O5	C3	108.932
C2	O6	C3	108.932	O4	C1	O5	111.595
O4	C1	H7	107.706	O4	C1	H8	109.617
O4	C2	O6	111.595	O4	C2	H9	107.706
O4	C2	H10	109.617	O5	C1	H7	107.706
O5	C1	H8	109.617	O5	C3	O6	111.595
O5	C3	H11	107.706	O5	C3	H12	109.617
O6	C2	H9	107.706	O6	C2	H10	109.617
O6	C3	H11	107.706	O6	C3	H12	109.617
H7	C1	H8	110.571	H9	C2	H10	110.571
H11	C3	H12	110.571

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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