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	hartrees
Energy at 0K	-343.587918
Energy at 298.15K
HF Energy	-343.587918
Nuclear repulsion energy	272.242765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	3160	4.93
2	A₁	2956	2956	174.93
3	A₁	1537	1537	5.58
4	A₁	1258	1258	23.04
5	A₁	1012	1012	76.25
6	A₁	781	781	0.50
7	A₁	476	476	20.14
8	A₂	1415	1415	0.00
9	A₂	1264	1264	0.00
10	A₂	1010	1010	0.00
11	E	3157	3157	27.54
11	E	3157	3157	27.49
12	E	2942	2942	24.29
12	E	2942	2942	24.23
13	E	1517	1517	2.75
13	E	1517	1517	2.74
14	E	1454	1454	19.60
14	E	1454	1454	19.59
15	E	1345	1345	2.93
15	E	1345	1345	2.93
16	E	1225	1225	250.77
16	E	1225	1225	250.75
17	E	1103	1103	40.70
17	E	1103	1103	40.80
18	E	984	984	52.01
18	E	984	984	52.05
19	E	544	544	8.33
19	E	544	544	8.30
20	E	305	305	0.10
20	E	305	305	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.177
C2	-1.146	-0.662	0.177
C3	1.146	-0.662	0.177
O4	-1.155	0.667	-0.260
O5	1.155	0.667	-0.260
O6	0.000	-1.333	-0.260
H7	0.000	2.320	-0.255
H8	0.000	1.376	1.278
H9	-2.009	-1.160	-0.255
H10	-1.192	-0.688	1.278
H11	2.009	-1.160	-0.255
H12	1.192	-0.688	1.278

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2928	2.2928	1.3986	1.3986	2.6928	1.0857	1.1031	3.2236	2.5848	3.2236	2.5848
C2	2.2928		2.2928	1.3986	2.6928	1.3986	3.2236	2.5848	1.0857	1.1031	3.2236	2.5848
C3	2.2928	2.2928		2.6928	1.3986	1.3986	3.2236	2.5848	3.2236	2.5848	1.0857	1.1031
O4	1.3986	1.3986	2.6928		2.3095	2.3095	2.0166	2.0504	2.0166	2.0504	3.6533	3.1158
O5	1.3986	2.6928	1.3986	2.3095		2.3095	2.0166	2.0504	3.6533	3.1158	2.0166	2.0504
O6	2.6928	1.3986	1.3986	2.3095	2.3095		3.6533	3.1158	2.0166	2.0504	2.0166	2.0504
H7	1.0857	3.2236	3.2236	2.0166	2.0166	3.6533		1.8008	4.0182	3.5804	4.0182	3.5804
H8	1.1031	2.5848	2.5848	2.0504	2.0504	3.1158	1.8008		3.5804	2.3833	3.5804	2.3833
H9	3.2236	1.0857	3.2236	2.0166	3.6533	2.0166	4.0182	3.5804		1.8008	4.0182	3.5804
H10	2.5848	1.1031	2.5848	2.0504	3.1158	2.0504	3.5804	2.3833	1.8008		3.5804	2.3833
H11	3.2236	3.2236	1.0857	3.6533	2.0166	2.0166	4.0182	3.5804	4.0182	3.5804		1.8008
H12	2.5848	2.5848	1.1031	3.1158	2.0504	2.0504	3.5804	2.3833	3.5804	2.3833	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	110.112	C1	O5	C3	110.112
C2	O6	C3	110.112	O4	C1	O5	111.311
O4	C1	H7	107.870	O4	C1	H8	109.525
O4	C2	O6	111.311	O4	C2	H9	107.870
O4	C2	H10	109.525	O5	C1	H7	107.870
O5	C1	H8	109.525	O5	C3	O6	111.311
O5	C3	H11	107.870	O5	C3	H12	109.525
O6	C2	H9	107.870	O6	C2	H10	109.525
O6	C3	H11	107.870	O6	C3	H12	109.525
H7	C1	H8	110.722	H9	C2	H10	110.722
H11	C3	H12	110.722

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	0.362
2	C	0.362
3	C	0.362
4	O	-0.634
5	O	-0.634
6	O	-0.634
7	H	0.127
8	H	0.145
9	H	0.127
10	H	0.145
11	H	0.127
12	H	0.145

	x	y	z
x	7.315	0.000	0.000
y	0.000	7.316	-0.000
z	0.000	-0.000	6.368

<r²>	125.326
(<r²>)^1/2	11.195

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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