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	hartrees
Energy at 0K	-341.674583
Energy at 298.15K
HF Energy	-341.674583
Nuclear repulsion energy	273.746074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3341	3021	12.03
2	A₁	3159	2856	209.07
3	A₁	1677	1517	2.05
4	A₁	1364	1234	38.30
5	A₁	1079	976	96.46
6	A₁	843	762	0.88
7	A₁	467	422	25.79
8	A₂	1532	1385	0.00
9	A₂	1371	1240	0.00
10	A₂	1163	1052	0.00
11	E	3337	3017	43.27
11	E	3337	3017	43.27
12	E	3138	2837	27.02
12	E	3138	2837	27.02
13	E	1657	1498	0.23
13	E	1657	1498	0.23
14	E	1588	1436	55.90
14	E	1588	1436	55.90
15	E	1452	1313	6.69
15	E	1452	1313	6.69
16	E	1345	1216	336.47
16	E	1345	1216	336.47
17	E	1191	1077	47.47
17	E	1191	1077	47.47
18	E	1062	960	41.67
18	E	1062	960	41.67
19	E	578	523	10.15
19	E	578	523	10.15
20	E	294	266	0.37
20	E	294	266	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.329	0.169
C2	-1.151	-0.664	0.169
C3	1.151	-0.664	0.169
O4	-1.144	0.660	-0.248
O5	1.144	0.660	-0.248
O6	0.000	-1.321	-0.248
H7	0.000	2.304	-0.287
H8	0.000	1.415	1.257
H9	-1.996	-1.152	-0.287
H10	-1.225	-0.707	1.257
H11	1.996	-1.152	-0.287
H12	1.225	-0.707	1.257

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3011	2.3011	1.3886	1.3886	2.6819	1.0768	1.0918	3.2161	2.6136	3.2161	2.6136
C2	2.3011		2.3011	1.3886	2.6819	1.3886	3.2161	2.6136	1.0768	1.0918	3.2161	2.6136
C3	2.3011	2.3011		2.6819	1.3886	1.3886	3.2161	2.6136	3.2161	2.6136	1.0768	1.0918
O4	1.3886	1.3886	2.6819		2.2876	2.2876	2.0030	2.0353	2.0030	2.0353	3.6252	3.1222
O5	1.3886	2.6819	1.3886	2.2876		2.2876	2.0030	2.0353	3.6252	3.1222	2.0030	2.0353
O6	2.6819	1.3886	1.3886	2.2876	2.2876		3.6252	3.1222	2.0030	2.0353	2.0030	2.0353
H7	1.0768	3.2161	3.2161	2.0030	2.0030	3.6252		1.7818	3.9911	3.5993	3.9911	3.5993
H8	1.0918	2.6136	2.6136	2.0353	2.0353	3.1222	1.7818		3.5993	2.4505	3.5993	2.4505
H9	3.2161	1.0768	3.2161	2.0030	3.6252	2.0030	3.9911	3.5993		1.7818	3.9911	3.5993
H10	2.6136	1.0918	2.6136	2.0353	3.1222	2.0353	3.5993	2.4505	1.7818		3.5993	2.4505
H11	3.2161	3.2161	1.0768	3.6252	2.0030	2.0030	3.9911	3.5993	3.9911	3.5993		1.7818
H12	2.6136	2.6136	1.0918	3.1222	2.0353	2.0353	3.5993	2.4505	3.5993	2.4505	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.901	C1	O5	C3	111.901
C2	O6	C3	111.901	O4	C1	O5	110.912
O4	C1	H7	108.003	O4	C1	H8	109.699
O4	C2	O6	110.912	O4	C2	H9	108.003
O4	C2	H10	109.699	O5	C1	H7	108.003
O5	C1	H8	109.699	O5	C3	O6	110.912
O5	C3	H11	108.003	O5	C3	H12	109.699
O6	C2	H9	108.003	O6	C2	H10	109.699
O6	C3	H11	108.003	O6	C3	H12	109.699
H7	C1	H8	110.497	H9	C2	H10	110.497
H11	C3	H12	110.497

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

using model chemistry: HF/6-31+G**

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	0.262
2	C	0.262
3	C	0.262
4	O	-0.502
5	O	-0.502
6	O	-0.502
7	H	0.142
8	H	0.097
9	H	0.142
10	H	0.097
11	H	0.142
12	H	0.097

	x	y	z	Total
	0.000	0.000	2.350	2.350
CHELPG
AIM
ESP	0.002	0.003	2.398	2.398

<r²>	124.655
(<r²>)^1/2	11.165

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

using model chemistry: HF/6-31+G**

States and conformations

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