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	hartrees
Energy at 0K	-343.272048
Energy at 298.15K
HF Energy	-342.945437
Nuclear repulsion energy	269.898402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3056	6.43
2	A₁	3010	2862	180.20
3	A₁	1547	1471	4.42
4	A₁	1250	1189	22.14
5	A₁	985	937	78.92
6	A₁	756	719	0.33
7	A₁	466	443	20.60
8	A₂	1414	1344	0.00
9	A₂	1261	1200	0.00
10	A₂	971	923	0.00
11	E	3211	3054	23.26
11	E	3211	3054	23.27
12	E	2995	2848	23.14
12	E	2995	2848	23.14
13	E	1529	1454	0.83
13	E	1529	1454	0.83
14	E	1455	1384	29.68
14	E	1455	1384	29.68
15	E	1341	1276	1.25
15	E	1341	1276	1.25
16	E	1202	1143	229.04
16	E	1202	1143	229.03
17	E	1089	1035	63.55
17	E	1089	1035	63.56
18	E	953	907	60.06
18	E	953	907	60.06
19	E	526	500	9.11
19	E	526	500	9.10
20	E	296	282	0.15
20	E	296	282	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.335	0.181
C2	-1.156	-0.667	0.181
C3	1.156	-0.667	0.181
O4	-1.167	0.674	-0.265
O5	1.167	0.674	-0.265
O6	0.000	-1.348	-0.265
H7	0.000	2.331	-0.251
H8	0.000	1.377	1.282
H9	-2.018	-1.165	-0.251
H10	-1.193	-0.688	1.282
H11	2.018	-1.165	-0.251
H12	1.193	-0.688	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3122	2.3122	1.4136	1.4136	2.7194	1.0856	1.1019	3.2423	2.5940	3.2423	2.5940
C2	2.3122		2.3122	1.4136	2.7194	1.4136	3.2423	2.5940	1.0856	1.1019	3.2423	2.5940
C3	2.3122	2.3122		2.7194	1.4136	1.4136	3.2423	2.5940	3.2423	2.5940	1.0856	1.1019
O4	1.4136	1.4136	2.7194		2.3342	2.3342	2.0267	2.0617	2.0267	2.0617	3.6783	3.1333
O5	1.4136	2.7194	1.4136	2.3342		2.3342	2.0267	2.0617	3.6783	3.1333	2.0267	2.0617
O6	2.7194	1.4136	1.4136	2.3342	2.3342		3.6783	3.1333	2.0267	2.0617	2.0267	2.0617
H7	1.0856	3.2423	3.2423	2.0267	2.0267	3.6783		1.8059	4.0369	3.5902	4.0369	3.5902
H8	1.1019	2.5940	2.5940	2.0617	2.0617	3.1333	1.8059		3.5902	2.3850	3.5902	2.3850
H9	3.2423	1.0856	3.2423	2.0267	3.6783	2.0267	4.0369	3.5902		1.8059	4.0369	3.5902
H10	2.5940	1.1019	2.5940	2.0617	3.1333	2.0617	3.5902	2.3850	1.8059		3.5902	2.3850
H11	3.2423	3.2423	1.0856	3.6783	2.0267	2.0267	4.0369	3.5902	4.0369	3.5902		1.8059
H12	2.5940	2.5940	1.1019	3.1333	2.0617	2.0617	3.5902	2.3850	3.5902	2.3850	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.741	C1	O5	C3	109.741
C2	O6	C3	109.740	O4	C1	O5	111.302
O4	C1	H7	107.653	O4	C1	H8	109.465
O4	C2	O6	111.302	O4	C2	H9	107.653
O4	C2	H10	109.465	O5	C1	H7	107.653
O5	C1	H8	109.465	O5	C3	O6	111.302
O5	C3	H11	107.653	O5	C3	H12	109.465
O6	C2	H9	107.653	O6	C2	H10	109.465
O6	C3	H11	107.653	O6	C3	H12	109.465
H7	C1	H8	111.290	H9	C2	H10	111.290
H11	C3	H12	111.290

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

using model chemistry: B2PLYP=FULL/6-31+G**

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: B2PLYP=FULL/6-31+G**

States and conformations

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