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	hartrees
Energy at 0K	-623.990436
Energy at 298.15K	-623.993006
HF Energy	-623.990436
Nuclear repulsion energy	179.520157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3578	3557	85.81
2	A	1175	1168	89.86
3	A	1039	1033	82.12
4	A	992	986	46.90
5	A	663	659	111.94
6	A	456	454	25.48
7	A	364	362	17.89
8	A	360	358	22.82
9	A	226	225	77.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.142	0.079	0.270
O2	1.201	-0.916	-0.113
O3	0.183	1.479	-0.200
O4	-1.344	-0.685	-0.211
H5	1.958	-0.284	-0.141

	S1	O2	O3	O4	H5
S1		1.7148	1.5123	1.5037	2.1707
O2	1.7148		2.6041	2.5574	0.9872
O3	1.5123	2.6041		2.6492	2.5025
O4	1.5037	2.5574	2.6492		3.3276
H5	2.1707	0.9872	2.5025	3.3276

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	103.616		O2	S1	O3	107.429
O2	S1	O4	105.045		O3	S1	O4	122.895

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

using model chemistry: PBEPBE/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	0.784
2	O	-0.285
3	O	-0.357
4	O	-0.328
5	H	0.185

	x	y	z	Total
	2.183	0.152	0.892	2.363
CHELPG
AIM
ESP

	x	y	z
x	5.038	0.304	0.013
y	0.304	4.649	-0.019
z	0.013	-0.019	2.333

<r²>	78.495
(<r²>)^1/2	8.860

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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