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	hartrees
Energy at 0K	-622.395963
Energy at 298.15K	-622.398777
HF Energy	-622.395963
Nuclear repulsion energy	186.068144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3599	131.63
2	A	1295	1281	133.63
3	A	1087	1075	75.26
4	A	1052	1041	71.01
5	A	750	741	142.73
6	A	506	501	25.83
7	A	404	400	32.73
8	A	402	397	14.09
9	A	263	261	82.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.091	0.069	-0.293
O2	-1.249	-0.754	0.050
O3	-0.024	1.430	0.204
O4	1.297	-0.768	0.227
H5	-1.653	-0.369	0.845

	S1	O2	O3	O4	H5
S1		1.6095	1.4530	1.5578	2.1287
O2	1.6095		2.5085	2.5518	0.9722
O3	1.4530	2.5085		2.5643	2.5100
O4	1.5578	2.5518	2.5643		3.0408
H5	2.1287	0.9722	2.5100	3.0408

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.550		O2	S1	O3	109.885
O2	S1	O4	107.340		O3	S1	O4	116.751

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

using model chemistry: LSDA/cc-pVTZ

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	0.694
2	O	-0.263
3	O	-0.342
4	O	-0.313
5	H	0.225

	x	y	z	Total
	2.501	-0.304	0.846	2.657
CHELPG
AIM
ESP

	x	y	z
x	5.249	0.243	0.023
y	0.243	4.840	-0.025
z	0.023	-0.025	2.997

<r²>	74.390
(<r²>)^1/2	8.625

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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