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	hartrees
Energy at 0K	-615.087411
Energy at 298.15K	-615.089570
HF Energy	-615.087411
Nuclear repulsion energy	169.797954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4142	3382	9.22
2	A	1535	1253	15.45
3	A	977	798	5.29
4	A	825	674	1.05
5	A	556	454	101.34
6	A	527	430	11.41
7	A	377	308	9.54
8	A	240	196	7.15
9	A	229	187	10.70

Atom	x (Å)	y (Å)	z (Å)
S1	0.093	-0.047	0.529
O2	-0.653	1.277	-0.213
O3	-0.884	-1.216	-0.311
O4	1.509	-0.069	-0.428
H5	-1.264	0.811	-0.850

	S1	O2	O3	O4	H5
S1		1.6908	1.7394	1.7099	2.1167
O2	1.6908		2.5053	2.5559	0.9986
O3	1.7394	2.5053		2.6564	2.1316
O4	1.7099	2.5559	2.6564		2.9403
H5	2.1167	0.9986	2.1316	2.9403

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	100.649		O2	S1	O3	93.822
O2	S1	O4	97.451		O3	S1	O4	100.725

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

using model chemistry: HF/STO-3G

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	0.623
2	O	-0.325
3	O	-0.387
4	O	-0.123
5	H	0.212

	x	y	z	Total
	0.523	1.027	0.732	1.365
CHELPG
AIM
ESP

	x	y	z
x	2.895	0.041	0.285
y	0.041	2.183	0.038
z	0.285	0.038	1.398

<r²>	79.449
(<r²>)^1/2	8.913

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

using model chemistry: HF/STO-3G

States and conformations

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