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	hartrees
Energy at 0K	-620.873856
Energy at 298.15K	-620.876320
HF Energy	-620.873856
Nuclear repulsion energy	180.802087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3145	35.15
2	A	1198	1142	64.45
3	A	1032	984	49.85
4	A	1002	956	47.97
5	A	662	631	116.19
6	A	462	440	28.24
7	A	376	359	13.77
8	A	348	332	30.65
9	A	160	153	127.53

Atom	x (Å)	y (Å)	z (Å)
S1	-0.142	0.079	0.276
O2	1.158	-0.946	-0.079
O3	0.253	1.449	-0.192
O4	-1.367	-0.615	-0.230
H5	1.927	-0.367	-0.400

	S1	O2	O3	O4	H5
S1		1.6932	1.5002	1.4960	2.2217
O2	1.6932		2.5625	2.5514	1.0149
O3	1.5002	2.5625		2.6233	2.4780
O4	1.4960	2.5514	2.6233		3.3077
H5	2.2217	1.0149	2.4780	3.3077

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.598		O2	S1	O3	106.569
O2	S1	O4	106.095		O3	S1	O4	122.223

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

using model chemistry: PBEPBE/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	0.924
2	O	-0.524
3	O	-0.407
4	O	-0.365
5	H	0.372

	x	y	z	Total
	2.304	0.158	0.335	2.333
CHELPG
AIM
ESP

	x	y	z
x	4.539	0.268	-0.127
y	0.268	3.952	-0.047
z	-0.127	-0.047	2.069

<r²>	77.420
(<r²>)^1/2	8.799

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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