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	hartrees
Energy at 0K	-621.215518
Energy at 298.15K	-621.218220
HF Energy	-621.215518
Nuclear repulsion energy	184.756608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3336	77.66
2	A	1264	1200	73.63
3	A	1089	1035	4.09
4	A	1069	1015	103.76
5	A	770	731	163.07
6	A	501	476	41.59
7	A	419	398	23.37
8	A	387	367	30.74
9	A	194	184	159.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.092	0.076	-0.296
O2	-1.247	-0.772	0.046
O3	-0.043	1.438	0.210
O4	1.319	-0.763	0.230
H5	-1.702	-0.432	0.857

	S1	O2	O3	O4	H5
S1		1.6210	1.4596	1.5770	2.1917
O2	1.6210		2.5222	2.5725	0.9904
O3	1.4596	2.5222		2.5887	2.5817
O4	1.5770	2.5725	2.5887		3.1032
H5	2.1917	0.9904	2.5817	3.1032

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	111.855		O2	S1	O3	109.806
O2	S1	O4	107.097		O3	S1	O4	116.912

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

using model chemistry: mPW1PW91/3-21G*

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	1.048
2	O	-0.589
3	O	-0.455
4	O	-0.408
5	H	0.404

	x	y	z	Total
	2.550	-0.021	0.478	2.595
CHELPG
AIM
ESP

	x	y	z
x	4.207	0.363	-0.048
y	0.363	3.676	-0.064
z	-0.048	-0.064	2.036

<r²>	74.888
(<r²>)^1/2	8.654

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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