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	hartrees
Energy at 0K	-619.499471
Energy at 298.15K	-619.502416
HF Energy	-619.499471
Nuclear repulsion energy	184.058138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3414	118.66
2	A	1321	1193	199.86
3	A	1186	1071	15.37
4	A	941	849	265.79
5	A	773	698	74.34
6	A	524	473	144.97
7	A	504	455	107.96
8	A	379	342	11.66
9	A	323	292	72.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.084	0.094	-0.395
O2	-1.303	-0.527	0.087
O3	0.239	1.344	0.309
O4	1.097	-0.976	0.274
H5	-1.613	-0.234	0.964

	S1	O2	O3	O4	H5
S1		1.5940	1.4431	1.6180	2.1988
O2	1.5940		2.4346	2.4489	0.9756
O3	1.4431	2.4346		2.4737	2.5197
O4	1.6180	2.4489	2.4737		2.8938
H5	2.1988	0.9756	2.5197	2.8938

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	115.560		O2	S1	O3	106.466
O2	S1	O4	99.351		O3	S1	O4	107.687

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

using model chemistry: HF/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	S	1.272
2	O	-0.719
3	O	-0.631
4	O	-0.351
5	H	0.429

	x	y	z	Total
	-1.366	-0.846	0.047	1.607
CHELPG
AIM
ESP

	x	y	z
x	3.135	-0.101	-0.164
y	-0.101	3.144	0.108
z	-0.164	0.108	2.218

<r²>	74.026
(<r²>)^1/2	8.604

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

using model chemistry: HF/3-21G*

States and conformations

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