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	hartrees
Energy at 0K	-343.311872
Energy at 298.15K
HF Energy	-343.311872
Nuclear repulsion energy	271.945085

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3043	7.51
2	A₁	2955	2838	201.46
3	A₁	1518	1458	6.09
4	A₁	1251	1201	26.16
5	A₁	1007	967	89.63
6	A₁	776	746	0.92
7	A₁	469	451	18.70
8	A₂	1405	1349	0.00
9	A₂	1261	1211	0.00
10	A₂	991	952	0.00
11	E	3165	3040	31.05
11	E	3165	3040	31.05
12	E	2938	2821	25.31
12	E	2938	2821	25.31
13	E	1501	1441	4.48
13	E	1501	1441	4.48
14	E	1452	1395	25.67
14	E	1452	1395	25.67
15	E	1343	1290	2.20
15	E	1343	1290	2.20
16	E	1213	1165	246.89
16	E	1213	1165	246.89
17	E	1095	1051	41.49
17	E	1095	1051	41.49
18	E	986	947	46.76
18	E	986	947	46.76
19	E	539	517	8.15
19	E	539	517	8.15
20	E	303	291	0.10
20	E	303	291	0.10

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	-1.158	0.669	-0.264
O5	1.158	0.669	-0.264
O6	0.000	-1.338	-0.264
H7	0.000	2.322	-0.245
H8	0.000	1.362	1.284
H9	-2.011	-1.161	-0.245
H10	-1.180	-0.681	1.284
H11	2.011	-1.161	-0.245
H12	1.180	-0.681	1.284

	C1	C2	C3	O4	O5	O6	H7	H8	H9	H10	H11	H12
C1		2.2862	2.2862	1.4009	1.4009	2.6944	1.0877	1.1061	3.2213	2.5723	3.2213	2.5723
C2	2.2862		2.2862	1.4009	2.6944	1.4009	3.2213	2.5723	1.0877	1.1061	3.2213	2.5723
C3	2.2862	2.2862		2.6944	1.4009	1.4009	3.2213	2.5723	3.2213	2.5723	1.0877	1.1061
O4	1.4009	1.4009	2.6944		2.3170	2.3170	2.0184	2.0544	2.0184	2.0544	3.6594	3.1123
O5	1.4009	2.6944	1.4009	2.3170		2.3170	2.0184	2.0544	3.6594	3.1123	2.0184	2.0544
O6	2.6944	1.4009	1.4009	2.3170	2.3170		3.6594	3.1123	2.0184	2.0544	2.0184	2.0544
H7	1.0877	3.2213	3.2213	2.0184	2.0184	3.6594		1.8055	4.0212	3.5702	4.0212	3.5702
H8	1.1061	2.5723	2.5723	2.0544	2.0544	3.1123	1.8055		3.5702	2.3591	3.5702	2.3591
H9	3.2213	1.0877	3.2213	2.0184	3.6594	2.0184	4.0212	3.5702		1.8055	4.0212	3.5702
H10	2.5723	1.1061	2.5723	2.0544	3.1123	2.0544	3.5702	2.3591	1.8055		3.5702	2.3591
H11	3.2213	3.2213	1.0877	3.6594	2.0184	2.0184	4.0212	3.5702	4.0212	3.5702		1.8055
H12	2.5723	2.5723	1.1061	3.1123	2.0544	2.0544	3.5702	2.3591	3.5702	2.3591	1.8055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O4	C2	109.373	C1	O5	C3	109.373
C2	O6	C3	109.372	O4	C1	O5	111.577
O4	C1	H7	107.737	O4	C1	H8	109.502
O4	C2	O6	111.577	O4	C2	H9	107.737
O4	C2	H10	109.502	O5	C1	H7	107.737
O5	C1	H8	109.502	O5	C3	O6	111.577
O5	C3	H11	107.737	O5	C3	H12	109.502
O6	C2	H9	107.737	O6	C2	H10	109.502
O6	C3	H11	107.737	O6	C3	H12	109.502
H7	C1	H8	110.768	H9	C2	H10	110.768
H11	C3	H12	110.768

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

using model chemistry: HSEh1PBE/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	0.089
2	C	0.089
3	C	0.089
4	O	-0.338
5	O	-0.338
6	O	-0.338
7	H	0.141
8	H	0.107
9	H	0.141
10	H	0.107
11	H	0.141
12	H	0.107

<r²>	125.280
(<r²>)^1/2	11.193

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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