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	hartrees
Energy at 0K	-343.529548
Energy at 298.15K
HF Energy	-343.529548
Nuclear repulsion energy	271.801245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3186	6.07
2	A₁	2992	2992	170.00
3	A₁	1540	1540	5.25
4	A₁	1262	1262	28.62
5	A₁	1020	1020	87.27
6	A₁	786	786	0.96
7	A₁	486	486	22.61
8	A₂	1418	1418	0.00
9	A₂	1274	1274	0.00
10	A₂	1037	1037	0.00
11	E	3183	3183	25.25
11	E	3183	3183	25.42
12	E	2975	2975	20.32
12	E	2975	2975	20.28
13	E	1520	1520	3.44
13	E	1520	1520	3.41
14	E	1467	1467	29.94
14	E	1467	1467	29.90
15	E	1356	1356	3.41
15	E	1356	1356	3.41
16	E	1236	1236	264.25
16	E	1236	1236	264.13
17	E	1107	1107	34.66
17	E	1107	1107	34.51
18	E	1002	1002	42.96
18	E	1002	1002	42.98
19	E	543	543	9.25
19	E	543	543	9.22
20	E	311	311	0.21
20	E	311	311	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.179
C2	-1.147	-0.662	0.179
C3	1.147	-0.662	0.179
O4	-1.158	0.668	-0.263
O5	1.158	0.668	-0.263
O6	0.000	-1.337	-0.263
H7	0.000	2.322	-0.249
H8	0.000	1.366	1.282
H9	-2.011	-1.161	-0.249
H10	-1.183	-0.683	1.282
H11	2.011	-1.161	-0.249
H12	1.183	-0.683	1.282

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2935	2.2935	1.4021	1.4021	2.6973	1.0858	1.1033	3.2255	2.5773	3.2255	2.5773
C2	2.2935		2.2935	1.4021	2.6973	1.4021	3.2255	2.5773	1.0858	1.1033	3.2255	2.5773
C3	2.2935	2.2935		2.6973	1.4021	1.4021	3.2255	2.5773	3.2255	2.5773	1.0858	1.1033
O4	1.4021	1.4021	2.6973		2.3152	2.3152	2.0187	2.0525	2.0187	2.0525	3.6588	3.1128
O5	1.4021	2.6973	1.4021	2.3152		2.3152	2.0187	2.0525	3.6588	3.1128	2.0187	2.0525
O6	2.6973	1.4021	1.4021	2.3152	2.3152		3.6588	3.1128	2.0187	2.0525	2.0187	2.0525
H7	1.0858	3.2255	3.2255	2.0187	2.0187	3.6588		1.8047	4.0220	3.5737	4.0220	3.5737
H8	1.1033	2.5773	2.5773	2.0525	2.0525	3.1128	1.8047		3.5737	2.3655	3.5737	2.3655
H9	3.2255	1.0858	3.2255	2.0187	3.6588	2.0187	4.0220	3.5737		1.8047	4.0220	3.5736
H10	2.5773	1.1033	2.5773	2.0525	3.1128	2.0525	3.5737	2.3655	1.8047		3.5736	2.3655
H11	3.2255	3.2255	1.0858	3.6588	2.0187	2.0187	4.0220	3.5737	4.0220	3.5736		1.8047
H12	2.5773	2.5773	1.1033	3.1128	2.0525	2.0525	3.5737	2.3655	3.5736	2.3655	1.8047

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.752	C1	O5	C3	109.752
C2	O6	C3	109.752	O4	C1	O5	111.305
O4	C1	H7	107.792	O4	C1	H8	109.444
O4	C2	O6	111.305	O4	C2	H9	107.792
O4	C2	H10	109.444	O5	C1	H7	107.792
O5	C1	H8	109.444	O5	C3	O6	111.305
O5	C3	H11	107.792	O5	C3	H12	109.444
O6	C2	H9	107.792	O6	C2	H10	109.444
O6	C3	H11	107.792	O6	C3	H12	109.444
H7	C1	H8	111.052	H9	C2	H10	111.052
H11	C3	H12	111.052

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

using model chemistry: M06-2X/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	0.085
2	C	0.085
3	C	0.085
4	O	-0.361
5	O	-0.361
6	O	-0.361
7	H	0.154
8	H	0.122
9	H	0.154
10	H	0.122
11	H	0.154
12	H	0.122

	x	y	z
x	6.262	0.000	0.000
y	0.000	6.272	-0.003
z	0.000	-0.003	5.274

<r²>	125.503
(<r²>)^1/2	11.203

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

using model chemistry: M06-2X/6-311G**

States and conformations

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