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	hartrees
Energy at 0K	-622.580255
Energy at 298.15K	-622.583091
HF Energy	-622.580255
Nuclear repulsion energy	183.177331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4021	3651	165.37
2	A	1294	1175	171.92
3	A	1203	1092	50.95
4	A	900	818	227.69
5	A	746	678	69.18
6	A	490	445	62.99
7	A	474	430	119.05
8	A	361	328	18.85
9	A	293	266	39.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.078	0.090	-0.398
O2	-1.270	-0.640	0.101
O3	0.120	1.366	0.300
O4	1.189	-0.874	0.280
H5	-1.546	-0.247	0.927

	S1	O2	O3	O4	H5
S1		1.6123	1.4551	1.6198	2.1231
O2	1.6123		2.4488	2.4766	0.9560
O3	1.4551	2.4488		2.4817	2.4018
O4	1.6198	2.4766	2.4817		2.8796
H5	2.1231	0.9560	2.4018	2.8796

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.805		O2	S1	O3	105.828
O2	S1	O4	100.034		O3	S1	O4	107.499

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

using model chemistry: HF/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	1.136
2	O	-0.429
3	O	-0.612
4	O	-0.296
5	H	0.202

	x	y	z	Total
	-1.099	-1.019	-0.277	1.525
CHELPG
AIM
ESP

	x	y	z
x	3.731	-0.116	-0.074
y	-0.116	3.669	0.089
z	-0.074	0.089	2.515

<r²>	74.621
(<r²>)^1/2	8.638

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

using model chemistry: HF/cc-pVDZ

States and conformations

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