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	hartrees
Energy at 0K	-57.488670
Energy at 298.15K	-57.491472
HF Energy	-57.488670
Nuclear repulsion energy	67.122802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4035	3623	150.07
2	A	1307	1174	178.74
3	A	1212	1088	84.35
4	A	905	813	243.91
5	A	757	679	67.34
6	A	495	445	68.56
7	A	475	427	129.83
8	A	362	325	27.18
9	A	275	247	45.78

Atom	x (Å)	y (Å)	z (Å)
S1	0.077	0.086	-0.398
O2	-1.274	-0.628	0.101
O3	0.131	1.363	0.298
O4	1.182	-0.878	0.281
H5	-1.556	-0.235	0.930

	S1	O2	O3	O4	H5
S1		1.6080	1.4557	1.6161	2.1300
O2	1.6080		2.4449	2.4753	0.9600
O3	1.4557	2.4449		2.4753	2.4082
O4	1.6161	2.4753	2.4753		2.8868
H5	2.1300	0.9600	2.4082	2.8868

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.481		O2	S1	O3	105.778
O2	S1	O4	100.301		O3	S1	O4	107.265

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

using model chemistry: HF/CEP-31G*

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	0.782
2	O	-0.567
3	O	-0.517
4	O	-0.169
5	H	0.471

	x	y	z	Total
	-1.170	-1.083	-0.038	1.594
CHELPG
AIM
ESP

	x	y	z
x	3.981	-0.133	-0.034
y	-0.133	3.978	0.121
z	-0.034	0.121	2.779

<r²>	60.047
(<r²>)^1/2	7.749

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

using model chemistry: HF/CEP-31G*

States and conformations

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