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	hartrees
Energy at 0K	-624.309922
Energy at 298.15K	-624.312735
HF Energy	-624.309922
Nuclear repulsion energy	185.280658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3645	128.28
2	A	1271	1224	129.36
3	A	1080	1040	68.37
4	A	1072	1033	83.10
5	A	726	699	153.92
6	A	511	493	36.99
7	A	411	396	9.60
8	A	402	387	41.35
9	A	266	256	107.44

Atom	x (Å)	y (Å)	z (Å)
S1	-0.137	0.073	0.260
O2	1.177	-0.856	-0.115
O3	0.142	1.439	-0.194
O4	-1.289	-0.693	-0.200
H5	1.958	-0.284	-0.092

	S1	O2	O3	O4	H5
S1		1.6528	1.4659	1.4574	2.1544
O2	1.6528		2.5190	2.4722	0.9686
O3	1.4659	2.5190		2.5675	2.5056
O4	1.4574	2.4722	2.5675		3.2741
H5	2.1544	0.9686	2.5056	3.2741

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.663		O2	S1	O3	107.596
O2	S1	O4	105.111		O3	S1	O4	122.869

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

using model chemistry: B3PW91/6-311G**

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	1.000
2	O	-0.447
3	O	-0.449
4	O	-0.409
5	H	0.305

	x	y	z	Total
	2.593	0.135	1.208	2.864
CHELPG
AIM
ESP

	x	y	z
x	4.793	0.382	0.064
y	0.382	4.586	-0.036
z	0.064	-0.036	2.522

<r²>	75.223
(<r²>)^1/2	8.673

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

using model chemistry: B3PW91/6-311G**

States and conformations

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