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	hartrees
Energy at 0K	-341.736980
Energy at 298.15K
HF Energy	-341.736980
Nuclear repulsion energy	274.301133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3345	3026	17.95
2	A₁	3160	2858	248.25
3	A₁	1686	1525	1.24
4	A₁	1376	1244	44.66
5	A₁	1084	980	103.74
6	A₁	851	769	0.86
7	A₁	468	423	24.78
8	A₂	1545	1397	0.00
9	A₂	1388	1255	0.00
10	A₂	1162	1051	0.00
11	E	3341	3021	57.30
11	E	3341	3021	57.30
12	E	3136	2836	29.67
12	E	3136	2836	29.67
13	E	1665	1505	0.59
13	E	1665	1505	0.59
14	E	1607	1453	64.87
14	E	1607	1453	64.87
15	E	1470	1329	5.50
15	E	1470	1329	5.50
16	E	1349	1220	329.89
16	E	1349	1220	329.89
17	E	1199	1085	57.17
17	E	1199	1085	57.17
18	E	1069	967	37.58
18	E	1069	967	37.58
19	E	584	528	8.78
19	E	584	528	8.78
20	E	296	268	0.48
20	E	296	268	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.324	0.168
C2	-1.147	-0.662	0.168
C3	1.147	-0.662	0.168
O4	-1.143	0.660	-0.247
O5	1.143	0.660	-0.247
O6	0.000	-1.319	-0.247
H7	0.000	2.299	-0.285
H8	0.000	1.412	1.256
H9	-1.991	-1.150	-0.285
H10	-1.223	-0.706	1.256
H11	1.991	-1.150	-0.285
H12	1.223	-0.706	1.256

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2931	2.2931	1.3854	1.3854	2.6758	1.0757	1.0912	3.2078	2.6076	3.2078	2.6076
C2	2.2931		2.2931	1.3854	2.6758	1.3854	3.2078	2.6076	1.0757	1.0912	3.2078	2.6076
C3	2.2931	2.2931		2.6758	1.3854	1.3854	3.2078	2.6076	3.2078	2.6076	1.0757	1.0912
O4	1.3854	1.3854	2.6758		2.2854	2.2854	1.9990	2.0325	1.9990	2.0325	3.6191	3.1179
O5	1.3854	2.6758	1.3854	2.2854		2.2854	1.9990	2.0325	3.6191	3.1179	1.9990	2.0325
O6	2.6758	1.3854	1.3854	2.2854	2.2854		3.6191	3.1179	1.9990	2.0325	1.9990	2.0325
H7	1.0757	3.2078	3.2078	1.9990	1.9990	3.6191		1.7781	3.9828	3.5921	3.9828	3.5921
H8	1.0912	2.6076	2.6076	2.0325	2.0325	3.1179	1.7781		3.5921	2.4459	3.5921	2.4459
H9	3.2078	1.0757	3.2078	1.9990	3.6191	1.9990	3.9828	3.5921		1.7781	3.9828	3.5921
H10	2.6076	1.0912	2.6076	2.0325	3.1179	2.0325	3.5921	2.4459	1.7781		3.5921	2.4459
H11	3.2078	3.2078	1.0757	3.6191	1.9990	1.9990	3.9828	3.5921	3.9828	3.5921		1.7781
H12	2.6076	2.6076	1.0912	3.1179	2.0325	2.0325	3.5921	2.4459	3.5921	2.4459	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	111.696	C1	O5	C3	111.696
C2	O6	C3	111.696	O4	C1	O5	111.133
O4	C1	H7	107.965	O4	C1	H8	109.734
O4	C2	O6	111.133	O4	C2	H9	107.965
O4	C2	H10	109.734	O5	C1	H7	107.965
O5	C1	H8	109.734	O5	C3	O6	111.133
O5	C3	H11	107.965	O5	C3	H12	109.734
O6	C2	H9	107.965	O6	C2	H10	109.734
O6	C3	H11	107.965	O6	C3	H12	109.734
H7	C1	H8	110.278	H9	C2	H10	110.278
H11	C3	H12	110.278

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

using model chemistry: HF/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	0.033
2	C	0.033
3	C	0.033
4	O	-0.439
5	O	-0.439
6	O	-0.439
7	H	0.223
8	H	0.184
9	H	0.223
10	H	0.184
11	H	0.223
12	H	0.184

	x	y	z	Total
	0.000	0.000	2.163	2.163
CHELPG
AIM
ESP	-0.004	0.000	2.216	2.216

<r²>	124.014
(<r²>)^1/2	11.136

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

using model chemistry: HF/6-311G*

States and conformations

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