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	hartrees
Energy at 0K	-624.408745
Energy at 298.15K	-624.411501
HF Energy	-624.408745
Nuclear repulsion energy	183.695799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3658	3602	99.25
2	A	1232	1213	131.99
3	A	1086	1070	76.15
4	A	1030	1015	58.59
5	A	671	661	137.01
6	A	488	480	19.19
7	A	393	387	8.81
8	A	391	385	31.89
9	A	279	275	71.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.144	0.060	-0.260
O2	-1.275	-0.745	0.115
O3	0.014	1.459	0.193
O4	1.220	-0.825	0.199
H5	-1.982	-0.076	0.099

	S1	O2	O3	O4	H5
S1		1.6741	1.4758	1.4669	2.1611
O2	1.6741		2.5543	2.4976	0.9742
O3	1.4758	2.5543		2.5827	2.5199
O4	1.4669	2.4976	2.5827		3.2906
H5	2.1611	0.9742	2.5199	3.2906

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	106.359		O2	S1	O3	108.209
O2	S1	O4	105.153		O3	S1	O4	122.729

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

using model chemistry: B97D3/aug-cc-pVTZ

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	1.408
2	O	-0.385
3	O	-0.624
4	O	-0.595
5	H	0.197

	x	y	z	Total
	-2.337	0.273	-0.948	2.536
CHELPG
AIM
ESP

	x	y	z
x	6.069	-0.211	0.041
y	-0.211	5.928	0.021
z	0.041	0.021	3.964

<r²>	76.206
(<r²>)^1/2	8.730

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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