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	hartrees
Energy at 0K	-343.228307
Energy at 298.15K
HF Energy	-343.228307
Nuclear repulsion energy	271.693718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3030	10.50
2	A₁	2966	2830	188.04
3	A₁	1532	1462	6.14
4	A₁	1253	1196	23.74
5	A₁	1013	967	84.78
6	A₁	773	738	1.21
7	A₁	470	448	18.79
8	A₂	1407	1343	0.00
9	A₂	1259	1202	0.00
10	A₂	1010	964	0.00
11	E	3171	3026	34.39
11	E	3171	3026	34.39
12	E	2948	2814	24.75
12	E	2948	2814	24.75
13	E	1514	1445	2.70
13	E	1514	1445	2.70
14	E	1459	1393	34.73
14	E	1459	1393	34.73
15	E	1344	1283	2.06
15	E	1344	1283	2.06
16	E	1221	1165	254.73
16	E	1221	1165	254.73
17	E	1101	1051	34.12
17	E	1101	1051	34.12
18	E	994	949	39.30
18	E	994	949	39.30
19	E	536	512	8.92
19	E	536	512	8.92
20	E	302	289	0.07
20	E	302	289	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.320	0.179
C2	-1.143	-0.660	0.179
C3	1.143	-0.660	0.179
O4	-1.160	0.670	-0.265
O5	1.160	0.670	-0.265
O6	0.000	-1.340	-0.265
H7	0.000	2.325	-0.243
H8	0.000	1.364	1.286
H9	-2.014	-1.163	-0.243
H10	-1.181	-0.682	1.286
H11	2.014	-1.163	-0.243
H12	1.181	-0.682	1.286

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2862	2.2862	1.4019	1.4019	2.6962	1.0901	1.1077	3.2242	2.5742	3.2242	2.5742
C2	2.2862		2.2862	1.4019	2.6962	1.4019	3.2242	2.5742	1.0901	1.1077	3.2242	2.5742
C3	2.2862	2.2862		2.6962	1.4019	1.4019	3.2242	2.5742	3.2242	2.5742	1.0901	1.1077
O4	1.4019	1.4019	2.6962		2.3202	2.3202	2.0215	2.0571	2.0215	2.0571	3.6648	3.1163
O5	1.4019	2.6962	1.4019	2.3202		2.3202	2.0215	2.0571	3.6648	3.1163	2.0215	2.0571
O6	2.6962	1.4019	1.4019	2.3202	2.3202		3.6648	3.1163	2.0215	2.0571	2.0215	2.0571
H7	1.0901	3.2242	3.2242	2.0215	2.0215	3.6648		1.8059	4.0273	3.5739	4.0273	3.5739
H8	1.1077	2.5742	2.5742	2.0571	2.0571	3.1163	1.8059		3.5739	2.3617	3.5739	2.3617
H9	3.2242	1.0901	3.2242	2.0215	3.6648	2.0215	4.0273	3.5739		1.8059	4.0273	3.5739
H10	2.5742	1.1077	2.5742	2.0571	3.1163	2.0571	3.5739	2.3617	1.8059		3.5739	2.3617
H11	3.2242	3.2242	1.0901	3.6648	2.0215	2.0215	4.0273	3.5739	4.0273	3.5739		1.8059
H12	2.5742	2.5742	1.1077	3.1163	2.0571	2.0571	3.5739	2.3617	3.5739	2.3617	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.247	C1	O5	C3	109.247
C2	O6	C3	109.247	O4	C1	O5	111.684
O4	C1	H7	107.769	O4	C1	H8	109.545
O4	C2	O6	111.684	O4	C2	H9	107.769
O4	C2	H10	109.545	O5	C1	H7	107.769
O5	C1	H8	109.545	O5	C3	O6	111.684
O5	C3	H11	107.769	O5	C3	H12	109.545
O6	C2	H9	107.769	O6	C2	H10	109.545
O6	C3	H11	107.769	O6	C3	H12	109.545
H7	C1	H8	110.502	H9	C2	H10	110.502
H11	C3	H12	110.502

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

using model chemistry: HSEh1PBE/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	0.213
2	C	0.213
3	C	0.213
4	O	-0.468
5	O	-0.468
6	O	-0.468
7	H	0.153
8	H	0.103
9	H	0.153
10	H	0.103
11	H	0.153
12	H	0.103

<r²>	125.305
(<r²>)^1/2	11.194

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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