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	hartrees
Energy at 0K	-621.231914
Energy at 298.15K	-621.234281
HF Energy	-621.231914
Nuclear repulsion energy	179.175816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3219	22.94
2	A	1144	1137	53.61
3	A	1026	1019	53.24
4	A	958	952	33.49
5	A	612	608	103.72
6	A	448	445	28.47
7	A	363	361	10.55
8	A	333	331	25.96
9	A	152	151	122.19

Atom	x (Å)	y (Å)	z (Å)
S1	-0.151	0.071	0.282
O2	1.233	-0.885	-0.073
O3	0.168	1.467	-0.194
O4	-1.341	-0.692	-0.239
H5	1.932	-0.256	-0.465

	S1	O2	O3	O4	H5
S1		1.7194	1.5096	1.5069	2.2373
O2	1.7194		2.5851	2.5874	1.0185
O3	1.5096	2.5851		2.6350	2.4812
O4	1.5069	2.5874	2.6350		3.3104
H5	2.2373	1.0185	2.4812	3.3104

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	106.788		O2	S1	O3	106.191
O2	S1	O4	106.452		O3	S1	O4	121.736

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

using model chemistry: BLYP/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	0.919
2	O	-0.507
3	O	-0.404
4	O	-0.361
5	H	0.353

	x	y	z	Total
	2.118	0.292	0.282	2.157
CHELPG
AIM
ESP

	x	y	z
x	4.643	0.276	-0.161
y	0.276	4.065	-0.062
z	-0.161	-0.062	2.090

<r²>	78.554
(<r²>)^1/2	8.863

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

using model chemistry: BLYP/3-21G*

States and conformations

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