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	hartrees
Energy at 0K	-343.460851
Energy at 298.15K
HF Energy	-343.460851
Nuclear repulsion energy	272.282546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3015	9.12
2	A₁	2978	2836	159.45
3	A₁	1533	1460	6.20
4	A₁	1261	1201	27.87
5	A₁	1030	981	70.64
6	A₁	785	748	1.14
7	A₁	486	463	19.42
8	A₂	1414	1347	0.00
9	A₂	1267	1206	0.00
10	A₂	1049	999	0.00
11	E	3162	3011	33.81
11	E	3162	3011	33.72
12	E	2962	2821	21.38
12	E	2962	2821	21.40
13	E	1514	1442	3.11
13	E	1514	1442	3.08
14	E	1463	1393	30.67
14	E	1463	1393	30.63
15	E	1350	1285	3.55
15	E	1350	1285	3.54
16	E	1240	1181	262.37
16	E	1240	1181	262.15
17	E	1108	1055	23.58
17	E	1108	1055	23.45
18	E	1012	964	31.83
18	E	1012	964	31.87
19	E	544	519	8.48
19	E	544	518	8.45
20	E	311	296	0.11
20	E	311	296	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.179
C2	-1.143	-0.660	0.179
C3	1.143	-0.660	0.179
O4	-1.155	0.667	-0.264
O5	1.155	0.667	-0.264
O6	0.000	-1.334	-0.264
H7	0.000	2.323	-0.245
H8	0.000	1.362	1.284
H9	-2.012	-1.162	-0.245
H10	-1.180	-0.681	1.284
H11	2.012	-1.162	-0.245
H12	1.180	-0.681	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2857	2.2857	1.3987	1.3987	2.6902	1.0892	1.1064	3.2224	2.5722	3.2224	2.5722
C2	2.2857		2.2857	1.3987	2.6902	1.3987	3.2224	2.5722	1.0892	1.1064	3.2224	2.5722
C3	2.2857	2.2857		2.6902	1.3987	1.3987	3.2224	2.5722	3.2224	2.5722	1.0892	1.1064
O4	1.3987	1.3987	2.6902		2.3105	2.3105	2.0194	2.0528	2.0194	2.0528	3.6572	3.1089
O5	1.3987	2.6902	1.3987	2.3105		2.3105	2.0194	2.0528	3.6572	3.1089	2.0194	2.0528
O6	2.6902	1.3987	1.3987	2.3105	2.3105		3.6572	3.1089	2.0194	2.0528	2.0194	2.0528
H7	1.0892	3.2224	3.2224	2.0194	2.0194	3.6572		1.8059	4.0239	3.5713	4.0239	3.5713
H8	1.1064	2.5722	2.5722	2.0528	2.0528	3.1089	1.8059		3.5713	2.3592	3.5713	2.3592
H9	3.2224	1.0892	3.2224	2.0194	3.6572	2.0194	4.0239	3.5713		1.8059	4.0239	3.5713
H10	2.5722	1.1064	2.5722	2.0528	3.1089	2.0528	3.5713	2.3592	1.8059		3.5713	2.3592
H11	3.2224	3.2224	1.0892	3.6572	2.0194	2.0194	4.0239	3.5713	4.0239	3.5713		1.8059
H12	2.5722	2.5722	1.1064	3.1089	2.0528	2.0528	3.5713	2.3592	3.5713	2.3592	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.585	C1	O5	C3	109.585
C2	O6	C3	109.585	O4	C1	O5	111.371
O4	C1	H7	107.877	O4	C1	H8	109.513
O4	C2	O6	111.371	O4	C2	H9	107.877
O4	C2	H10	109.513	O5	C1	H7	107.877
O5	C1	H8	109.513	O5	C3	O6	111.371
O5	C3	H11	107.877	O5	C3	H12	109.513
O6	C2	H9	107.877	O6	C2	H10	109.513
O6	C3	H11	107.877	O6	C3	H12	109.513
H7	C1	H8	110.672	H9	C2	H10	110.671
H11	C3	H12	110.671

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	0.062
2	C	0.062
3	C	0.062
4	O	-0.306
5	O	-0.306
6	O	-0.306
7	H	0.150
8	H	0.093
9	H	0.150
10	H	0.093
11	H	0.150
12	H	0.093

	x	y	z
x	6.414	0.000	0.000
y	0.000	6.424	-0.003
z	0.000	-0.003	5.449

<r²>	124.840
(<r²>)^1/2	11.173

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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