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	hartrees
Energy at 0K	-624.377893
Energy at 298.15K	-624.380768
HF Energy	-624.377893
Nuclear repulsion energy	186.443810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3626	127.91
2	A	1307	1257	137.58
3	A	1112	1070	83.55
4	A	1101	1059	64.69
5	A	763	734	151.25
6	A	522	502	28.18
7	A	422	406	10.63
8	A	413	397	30.54
9	A	269	259	89.69

Atom	x (Å)	y (Å)	z (Å)
S1	-0.130	0.074	0.256
O2	1.139	-0.887	-0.111
O3	0.187	1.427	-0.189
O4	-1.306	-0.645	-0.198
H5	1.930	-0.328	-0.120

	S1	O2	O3	O4	H5
S1		1.6344	1.4593	1.4512	2.1332
O2	1.6344		2.5037	2.4593	0.9687
O3	1.4593	2.5037		2.5541	2.4750
O4	1.4512	2.4593	2.5541		3.2533
H5	2.1332	0.9687	2.4750	3.2533

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.289		O2	S1	O3	107.922
O2	S1	O4	105.543		O3	S1	O4	122.692

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

using model chemistry: B3PW91/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.807
2	O	-0.286
3	O	-0.385
4	O	-0.357
5	H	0.221

	x	y	z	Total
	2.550	-0.103	0.957	2.725
CHELPG
AIM
ESP

	x	y	z
x	5.033	0.309	0.056
y	0.309	4.808	-0.034
z	0.056	-0.034	2.949

<r²>	74.168
(<r²>)^1/2	8.612

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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