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	hartrees
Energy at 0K	-343.443431
Energy at 298.15K
HF Energy	-343.443431
Nuclear repulsion energy	271.051412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3031	10.97
2	A₁	2955	2832	192.77
3	A₁	1527	1463	5.90
4	A₁	1245	1194	22.86
5	A₁	1002	960	83.64
6	A₁	764	733	1.02
7	A₁	462	443	18.40
8	A₂	1402	1343	0.00
9	A₂	1252	1200	0.00
10	A₂	986	945	0.00
11	E	3159	3028	35.33
11	E	3159	3028	35.34
12	E	2937	2815	26.12
12	E	2937	2815	26.12
13	E	1509	1446	2.01
13	E	1509	1446	2.01
14	E	1454	1393	33.86
14	E	1454	1393	33.86
15	E	1337	1281	1.16
15	E	1337	1281	1.16
16	E	1208	1157	244.84
16	E	1208	1157	244.85
17	E	1094	1048	40.22
17	E	1094	1048	40.22
18	E	980	939	41.70
18	E	980	939	41.69
19	E	530	508	8.76
19	E	530	508	8.76
20	E	295	283	0.06
20	E	295	283	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.180
C2	-1.146	-0.662	0.180
C3	1.146	-0.662	0.180
O4	-1.163	0.672	-0.265
O5	1.163	0.672	-0.265
O6	0.000	-1.343	-0.265
H7	0.000	2.328	-0.245
H8	0.000	1.370	1.286
H9	-2.016	-1.164	-0.245
H10	-1.186	-0.685	1.286
H11	2.016	-1.164	-0.245
H12	1.186	-0.685	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2921	2.2921	1.4056	1.4056	2.7035	1.0904	1.1078	3.2297	2.5816	3.2297	2.5816
C2	2.2921		2.2921	1.4056	2.7035	1.4056	3.2297	2.5816	1.0904	1.1078	3.2297	2.5816
C3	2.2921	2.2921		2.7035	1.4056	1.4056	3.2297	2.5816	3.2297	2.5816	1.0904	1.1078
O4	1.4056	1.4056	2.7035		2.3268	2.3268	2.0241	2.0609	2.0241	2.0609	3.6713	3.1252
O5	1.4056	2.7035	1.4056	2.3268		2.3268	2.0241	2.0609	3.6713	3.1252	2.0241	2.0609
O6	2.7035	1.4056	1.4056	2.3268	2.3268		3.6713	3.1252	2.0241	2.0609	2.0241	2.0609
H7	1.0904	3.2297	3.2297	2.0241	2.0241	3.6713		1.8062	4.0320	3.5815	4.0320	3.5815
H8	1.1078	2.5816	2.5816	2.0609	2.0609	3.1252	1.8062		3.5815	2.3722	3.5815	2.3722
H9	3.2297	1.0904	3.2297	2.0241	3.6713	2.0241	4.0320	3.5815		1.8062	4.0320	3.5815
H10	2.5816	1.1078	2.5816	2.0609	3.1252	2.0609	3.5815	2.3722	1.8062		3.5815	2.3722
H11	3.2297	3.2297	1.0904	3.6713	2.0241	2.0241	4.0320	3.5815	4.0320	3.5815		1.8062
H12	2.5816	2.5816	1.1078	3.1252	2.0609	2.0609	3.5815	2.3722	3.5815	2.3722	1.8062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.243	C1	O5	C3	109.243
C2	O6	C3	109.243	O4	C1	O5	111.723
O4	C1	H7	107.705	O4	C1	H8	109.591
O4	C2	O6	111.723	O4	C2	H9	107.705
O4	C2	H10	109.591	O5	C1	H7	107.705
O5	C1	H8	109.591	O5	C3	O6	111.723
O5	C3	H11	107.705	O5	C3	H12	109.591
O6	C2	H9	107.704	O6	C2	H10	109.591
O6	C3	H11	107.704	O6	C3	H12	109.591
H7	C1	H8	110.498	H9	C2	H10	110.498
H11	C3	H12	110.498

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

using model chemistry: B3PW91/6-31G**

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	0.211
2	C	0.211
3	C	0.211
4	O	-0.466
5	O	-0.466
6	O	-0.466
7	H	0.152
8	H	0.103
9	H	0.152
10	H	0.103
11	H	0.152
12	H	0.103

<r²>	125.769
(<r²>)^1/2	11.215

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

using model chemistry: B3PW91/6-31G**

States and conformations

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