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	hartrees
Energy at 0K	-616.713117
Energy at 298.15K	-616.715134
HF Energy	-616.713117
Nuclear repulsion energy	167.198995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3217	23.22
2	A	1321	1166	13.03
3	A	1024	904	16.96
4	A	734	648	34.73
5	A	584	516	33.03
6	A	451	398	54.67
7	A	314	278	12.00
8	A	252	222	3.40
9	A	223	197	7.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.083	0.101	-0.392
O2	-1.244	-0.829	0.089
O3	-0.064	1.458	0.292
O4	1.340	-0.777	0.285
H5	-1.583	-0.433	0.947

	S1	O2	O3	O4	H5
S1		1.6904	1.5261	1.6759	2.2035
O2	1.6904		2.5813	2.5915	1.0048
O3	1.5261	2.5813		2.6388	2.5124
O4	1.6759	2.5915	2.6388		3.0167
H5	2.2035	1.0048	2.5124	3.0167

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	106.920		O2	S1	O3	106.634
O2	S1	O4	100.679		O3	S1	O4	110.910

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

using model chemistry: B1B95/STO-3G

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	0.601
2	O	-0.283
3	O	-0.352
4	O	-0.130
5	H	0.163

	x	y	z	Total
	0.052	-0.285	0.698	0.756
CHELPG
AIM
ESP

	x	y	z
x	3.203	0.146	-0.292
y	0.146	2.731	-0.075
z	-0.292	-0.075	1.435

<r²>	82.204
(<r²>)^1/2	9.067

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

using model chemistry: B1B95/STO-3G

States and conformations

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