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	hartrees
Energy at 0K	-57.349465
Energy at 298.15K	-57.350437
HF Energy	-57.349465
Nuclear repulsion energy	50.809137

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3978	3630	180.52
2	A	1269	1158	40.09
3	A	787	718	64.06
4	A	673	614	1.40
5	A	441	403	227.50
6	A	344	314	9.21
7	A	99	90	0.42
8	A	39	36	6.62
9	A	24	22	0.56

Atom	x (Å)	y (Å)	z (Å)
S1	-0.043	-0.144	0.466
O2	-0.547	1.416	-0.163
O3	-0.961	-1.196	-0.378
O4	1.760	-0.096	-0.302
H5	-1.331	1.310	-0.710

	S1	O2	O3	O4	H5
S1		1.7555	1.6314	1.9601	2.2708
O2	1.7555		2.6528	2.7620	0.9613
O3	1.6314	2.6528		2.9360	2.5551
O4	1.9601	2.7620	2.9360		3.4201
H5	2.2708	0.9613	2.5551	3.4201

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.925		O2	S1	O3	103.054
O2	S1	O4	95.876		O3	S1	O4	109.327

All results from a given calculation for HSO₃ (Hydroxysulfonyl radical)

using model chemistry: HF/CEP-121G

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	S	0.677
2	O	-0.753
3	O	-0.351
4	O	0.015
5	H	0.411

	x	y	z	Total
	1.630	-0.119	-1.917	2.519
CHELPG
AIM
ESP

	x	y	z
x	4.076	-0.995	0.419
y	-0.995	4.379	0.301
z	0.419	0.301	3.108

<r²>	115.979
(<r²>)^1/2	10.769

All results from a given calculation for HSO3 (Hydroxysulfonyl radical)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for HSO₃ (Hydroxysulfonyl radical)