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	hartrees
Energy at 0K	-624.156691
Energy at 298.15K	-624.158494
HF Energy	-624.156691
Nuclear repulsion energy	162.864255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3344	3318	40.23
2	A	1024	1016	63.11
3	A	745	739	4.83
4	A	714	709	9.57
5	A	502	498	56.22
6	A	335	332	49.77
7	A	254	252	17.74
8	A	231	230	39.36
9	A	182	180	90.99

Atom	x (Å)	y (Å)	z (Å)
S1	-0.166	0.067	0.342
O2	1.412	-0.902	-0.092
O3	0.112	1.610	-0.235
O4	-1.441	-0.813	-0.286
H5	1.991	-0.233	-0.571

	S1	O2	O3	O4	H5
S1		1.9011	1.6703	1.6718	2.3609
O2	1.9011		2.8312	2.8607	1.0063
O3	1.6703	2.8312		2.8787	2.6527
O4	1.6718	2.8607	2.8787		3.4926
H5	2.3609	1.0063	2.6527	3.4926

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	104.331		O2	S1	O3	104.704
O2	S1	O4	106.212		O3	S1	O4	118.935

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

using model chemistry: BLYP/6-31G

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	1.013
2	O	-0.537
3	O	-0.451
4	O	-0.395
5	H	0.369

	x	y	z	Total
	1.717	0.493	0.480	1.850
CHELPG
AIM
ESP

	x	y	z
x	6.571	0.365	-0.088
y	0.365	6.101	-0.124
z	-0.088	-0.124	2.445

<r²>	92.184
(<r²>)^1/2	9.601

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

using model chemistry: BLYP/6-31G

States and conformations

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