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	hartrees
Energy at 0K	-624.377413
Energy at 298.15K	-624.380104
HF Energy	-624.377413
Nuclear repulsion energy	181.709386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3579	108.70
2	A	1196	1160	84.01
3	A	1086	1054	77.58
4	A	1019	989	55.65
5	A	710	688	130.02
6	A	478	464	33.86
7	A	387	376	10.79
8	A	381	369	31.40
9	A	242	235	89.72

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.073	-0.296
O2	-1.283	-0.740	0.052
O3	0.014	1.450	0.208
O4	1.301	-0.812	0.226
H5	-1.673	-0.351	0.852

	S1	O2	O3	O4	H5
S1		1.6320	1.4683	1.5890	2.1453
O2	1.6320		2.5499	2.5913	0.9718
O3	1.4683	2.5499		2.6021	2.5501
O4	1.5890	2.5913	2.6021		3.0746
H5	2.1453	0.9718	2.5501	3.0746

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.272		O2	S1	O3	110.555
O2	S1	O4	107.119		O3	S1	O4	116.604

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

using model chemistry: B3LYP/cc-pVDZ

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	0.880
2	O	-0.310
3	O	-0.395
4	O	-0.363
5	H	0.189

	x	y	z	Total
	2.307	0.035	0.986	2.509
CHELPG
AIM
ESP

	x	y	z
x	4.853	0.383	0.037
y	0.383	4.495	-0.037
z	0.037	-0.037	2.298

<r²>	77.073
(<r²>)^1/2	8.779

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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