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	hartrees
Energy at 0K	-341.299049
Energy at 298.15K
HF Energy	-341.299049
Nuclear repulsion energy	265.411077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3074	9.58
2	A₁	2988	2868	169.70
3	A₁	1561	1499	14.55
4	A₁	1220	1171	5.41
5	A₁	966	927	81.62
6	A₁	719	690	1.49
7	A₁	449	431	24.67
8	A₂	1398	1342	0.00
9	A₂	1245	1195	0.00
10	A₂	931	894	0.00
11	E	3197	3068	20.58
11	E	3197	3068	20.58
12	E	2971	2852	23.26
12	E	2971	2852	23.26
13	E	1542	1480	0.98
13	E	1542	1480	0.98
14	E	1450	1392	13.71
14	E	1450	1392	13.71
15	E	1328	1275	0.37
15	E	1328	1275	0.37
16	E	1148	1102	166.42
16	E	1148	1102	166.42
17	E	1060	1018	72.01
17	E	1060	1018	72.02
18	E	928	890	18.88
18	E	928	890	18.88
19	E	510	489	14.42
19	E	510	489	14.42
20	E	295	283	0.04
20	E	295	283	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.352	0.189
C2	-1.171	-0.676	0.189
C3	1.171	-0.676	0.189
O4	-1.195	0.690	-0.274
O5	1.195	0.690	-0.274
O6	0.000	-1.379	-0.274
H7	0.000	2.353	-0.235
H8	0.000	1.379	1.294
H9	-2.038	-1.176	-0.235
H10	-1.194	-0.689	1.294
H11	2.038	-1.176	-0.235
H12	1.194	-0.689	1.294

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.3413	2.3413	1.4421	1.4421	2.7700	1.0872	1.1050	3.2746	2.6100	3.2746	2.6100
C2	2.3413		2.3413	1.4421	2.7700	1.4421	3.2746	2.6100	1.0872	1.1050	3.2746	2.6100
C3	2.3413	2.3413		2.7700	1.4421	1.4421	3.2746	2.6100	3.2746	2.6100	1.0872	1.1050
O4	1.4421	1.4421	2.7700		2.3890	2.3890	2.0481	2.0879	2.0481	2.0879	3.7324	3.1724
O5	1.4421	2.7700	1.4421	2.3890		2.3890	2.0481	2.0879	3.7324	3.1724	2.0481	2.0879
O6	2.7700	1.4421	1.4421	2.3890	2.3890		3.7324	3.1724	2.0481	2.0879	2.0481	2.0879
H7	1.0872	3.2746	3.2746	2.0481	2.0481	3.7324		1.8127	4.0752	3.6079	4.0752	3.6079
H8	1.1050	2.6100	2.6100	2.0879	2.0879	3.1724	1.8127		3.6079	2.3880	3.6079	2.3880
H9	3.2746	1.0872	3.2746	2.0481	3.7324	2.0481	4.0752	3.6079		1.8127	4.0752	3.6079
H10	2.6100	1.1050	2.6100	2.0879	3.1724	2.0879	3.6079	2.3880	1.8127		3.6079	2.3880
H11	3.2746	3.2746	1.0872	3.7324	2.0481	2.0481	4.0752	3.6079	4.0752	3.6079		1.8127
H12	2.6100	2.6100	1.1050	3.1724	2.0879	2.0879	3.6079	2.3880	3.6079	2.3880	1.8127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	108.537	C1	O5	C3	108.537
C2	O6	C3	108.537	O4	C1	O5	111.852
O4	C1	H7	107.310	O4	C1	H8	109.403
O4	C2	O6	111.852	O4	C2	H9	107.310
O4	C2	H10	109.403	O5	C1	H7	107.310
O5	C1	H8	109.403	O5	C3	O6	111.852
O5	C3	H11	107.310	O5	C3	H12	109.403
O6	C2	H9	107.310	O6	C2	H10	109.403
O6	C3	H11	107.310	O6	C3	H12	109.403
H7	C1	H8	111.555	H9	C2	H10	111.555
H11	C3	H12	111.555

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

using model chemistry: PBE1PBE/3-21G*

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	-0.495
5	O	-0.495
6	O	-0.495
7	H	0.262
8	H	0.200
9	H	0.262
10	H	0.200
11	H	0.262
12	H	0.200

<r²>	130.301
(<r²>)^1/2	11.415

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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