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	hartrees
Energy at 0K	-343.472394
Energy at 298.15K
HF Energy	-343.472394
Nuclear repulsion energy	266.811161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3069	3046	12.73
2	A₁	2862	2840	202.01
3	A₁	1484	1473	5.02
4	A₁	1202	1193	17.77
5	A₁	937	929	71.52
6	A₁	717	711	0.07
7	A₁	449	446	16.73
8	A₂	1357	1346	0.00
9	A₂	1205	1196	0.00
10	A₂	833	826	0.00
11	E	3066	3042	36.58
11	E	3066	3042	36.60
12	E	2841	2820	28.17
12	E	2841	2820	28.16
13	E	1468	1456	0.48
13	E	1468	1456	0.48
14	E	1407	1397	33.38
14	E	1407	1397	33.37
15	E	1287	1277	0.06
15	E	1287	1277	0.06
16	E	1127	1119	151.18
16	E	1127	1119	151.17
17	E	1035	1027	101.97
17	E	1035	1027	101.96
18	E	896	889	51.69
18	E	896	889	51.68
19	E	507	503	6.95
19	E	507	503	6.95
20	E	285	283	0.05
20	E	285	283	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.344	0.184
C2	-1.164	-0.672	0.184
C3	1.164	-0.672	0.184
O4	-1.185	0.684	-0.269
O5	1.185	0.684	-0.269
O6	0.000	-1.368	-0.269
H7	0.000	2.352	-0.249
H8	0.000	1.391	1.298
H9	-2.037	-1.176	-0.249
H10	-1.205	-0.696	1.298
H11	2.037	-1.176	-0.249
H12	1.205	-0.696	1.298

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3280	2.3280	1.4302	1.4302	2.7500	1.0974	1.1147	3.2694	2.6178	3.2694	2.6178
C2	2.3280		2.3280	1.4302	2.7500	1.4302	3.2694	2.6178	1.0974	1.1147	3.2694	2.6178
C3	2.3280	2.3280		2.7500	1.4302	1.4302	3.2694	2.6178	3.2694	2.6178	1.0974	1.1147
O4	1.4302	1.4302	2.7500		2.3697	2.3697	2.0462	2.0884	2.0462	2.0884	3.7204	3.1736
O5	1.4302	2.7500	1.4302	2.3697		2.3697	2.0462	2.0884	3.7204	3.1736	2.0462	2.0884
O6	2.7500	1.4302	1.4302	2.3697	2.3697		3.7204	3.1736	2.0462	2.0884	2.0462	2.0884
H7	1.0974	3.2694	3.2694	2.0462	2.0462	3.7204		1.8213	4.0741	3.6242	4.0741	3.6242
H8	1.1147	2.6178	2.6178	2.0884	2.0884	3.1736	1.8213		3.6242	2.4098	3.6242	2.4098
H9	3.2694	1.0974	3.2694	2.0462	3.7204	2.0462	4.0741	3.6242		1.8213	4.0741	3.6242
H10	2.6178	1.1147	2.6178	2.0884	3.1736	2.0884	3.6242	2.4098	1.8213		3.6242	2.4098
H11	3.2694	3.2694	1.0974	3.7204	2.0462	2.0462	4.0741	3.6242	4.0741	3.6242		1.8213
H12	2.6178	2.6178	1.1147	3.1736	2.0884	2.0884	3.6242	2.4098	3.6242	2.4098	1.8213

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.952	C1	O5	C3	108.952
C2	O6	C3	108.952	O4	C1	O5	111.876
O4	C1	H7	107.368	O4	C1	H8	109.673
O4	C2	O6	111.876	O4	C2	H9	107.368
O4	C2	H10	109.673	O5	C1	H7	107.368
O5	C1	H8	109.673	O5	C3	O6	111.876
O5	C3	H11	107.368	O5	C3	H12	109.673
O6	C2	H9	107.368	O6	C2	H10	109.673
O6	C3	H11	107.368	O6	C3	H12	109.673
H7	C1	H8	110.848	H9	C2	H10	110.848
H11	C3	H12	110.848

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

using model chemistry: BLYP/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	0.249
2	C	0.249
3	C	0.249
4	O	-0.425
5	O	-0.425
6	O	-0.425
7	H	0.108
8	H	0.068
9	H	0.108
10	H	0.068
11	H	0.108
12	H	0.068

<r²>	129.303
(<r²>)^1/2	11.371

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

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

States and conformations

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