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	hartrees
Energy at 0K	-343.544849
Energy at 298.15K
HF Energy	-343.544849
Nuclear repulsion energy	271.897269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3182	3182	10.50
2	A₁	2965	2965	217.54
3	A₁	1548	1548	5.14
4	A₁	1266	1266	28.62
5	A₁	1013	1013	90.91
6	A₁	785	785	0.53
7	A₁	480	480	20.64
8	A₂	1426	1426	0.00
9	A₂	1280	1280	0.00
10	A₂	1011	1011	0.00
11	E	3179	3179	37.41
11	E	3179	3179	37.37
12	E	2947	2947	28.14
12	E	2947	2947	28.10
13	E	1528	1528	3.74
13	E	1528	1528	3.74
14	E	1477	1477	31.88
14	E	1477	1477	31.86
15	E	1361	1361	1.90
15	E	1361	1361	1.89
16	E	1230	1230	255.21
16	E	1230	1230	255.21
17	E	1110	1110	50.34
17	E	1110	1110	50.42
18	E	991	991	47.06
18	E	991	991	47.00
19	E	546	546	8.61
19	E	546	546	8.58
20	E	308	308	0.18
20	E	308	308	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.177
C2	-1.146	-0.662	0.177
C3	1.146	-0.662	0.177
O4	-1.158	0.669	-0.261
O5	1.158	0.669	-0.261
O6	0.000	-1.337	-0.261
H7	0.000	2.319	-0.257
H8	0.000	1.377	1.281
H9	-2.009	-1.160	-0.257
H10	-1.192	-0.688	1.281
H11	2.009	-1.160	-0.257
H12	1.192	-0.688	1.281

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2918	2.2918	1.4004	1.4004	2.6961	1.0868	1.1052	3.2230	2.5858	3.2230	2.5858
C2	2.2918		2.2918	1.4004	2.6961	1.4004	3.2230	2.5858	1.0868	1.1052	3.2230	2.5858
C3	2.2918	2.2918		2.6961	1.4004	1.4004	3.2230	2.5858	3.2230	2.5858	1.0868	1.1052
O4	1.4004	1.4004	2.6961		2.3160	2.3160	2.0165	2.0540	2.0165	2.0540	3.6566	3.1211
O5	1.4004	2.6961	1.4004	2.3160		2.3160	2.0165	2.0540	3.6566	3.1211	2.0165	2.0540
O6	2.6961	1.4004	1.4004	2.3160	2.3160		3.6566	3.1211	2.0165	2.0540	2.0165	2.0540
H7	1.0868	3.2230	3.2230	2.0165	2.0165	3.6566		1.8039	4.0174	3.5825	4.0174	3.5825
H8	1.1052	2.5858	2.5858	2.0540	2.0540	3.1211	1.8039		3.5825	2.3846	3.5825	2.3846
H9	3.2230	1.0868	3.2230	2.0165	3.6566	2.0165	4.0174	3.5825		1.8039	4.0174	3.5825
H10	2.5858	1.1052	2.5858	2.0540	3.1211	2.0540	3.5825	2.3846	1.8039		3.5825	2.3846
H11	3.2230	3.2230	1.0868	3.6566	2.0165	2.0165	4.0174	3.5825	4.0174	3.5825		1.8039
H12	2.5858	2.5858	1.1052	3.1211	2.0540	2.0540	3.5825	2.3846	3.5825	2.3846	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.827	C1	O5	C3	109.827
C2	O6	C3	109.827	O4	C1	O5	111.569
O4	C1	H7	107.677	O4	C1	H8	109.563
O4	C2	O6	111.569	O4	C2	H9	107.677
O4	C2	H10	109.563	O5	C1	H7	107.677
O5	C1	H8	109.563	O5	C3	O6	111.569
O5	C3	H11	107.677	O5	C3	H12	109.563
O6	C2	H9	107.677	O6	C2	H10	109.563
O6	C3	H11	107.677	O6	C3	H12	109.563
H7	C1	H8	110.768	H9	C2	H10	110.768
H11	C3	H12	110.768

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

using model chemistry: wB97X-D/6-311G*

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	-0.104
2	C	-0.104
3	C	-0.104
4	O	-0.320
5	O	-0.320
6	O	-0.320
7	H	0.234
8	H	0.189
9	H	0.234
10	H	0.189
11	H	0.234
12	H	0.189

	x	y	z
x	6.200	0.000	0.000
y	0.000	6.202	-0.000
z	0.000	-0.000	5.327

<r²>	125.397
(<r²>)^1/2	11.198

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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