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	hartrees
Energy at 0K	-624.014412
Energy at 298.15K	-624.016406
HF Energy	-624.014412
Nuclear repulsion energy	167.394666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3398	72.89
2	A	1111	1064	47.83
3	A	813	779	9.01
4	A	639	612	32.99
5	A	622	596	74.59
6	A	347	332	65.22
7	A	294	281	38.38
8	A	248	237	4.50
9	A	198	190	163.33

Atom	x (Å)	y (Å)	z (Å)
S1	-0.131	0.090	0.350
O2	1.172	-1.080	-0.087
O3	0.385	1.526	-0.240
O4	-1.521	-0.551	-0.288
H5	1.809	-0.603	-0.675

	S1	O2	O3	O4	H5
S1		1.8044	1.6361	1.6577	2.3012
O2	1.8044		2.7262	2.7513	0.9898
O3	1.6361	2.7262		2.8191	2.5983
O4	1.6577	2.7513	2.8191		3.3527
H5	2.3012	0.9898	2.5983	3.3527

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.259		O2	S1	O3	104.715
O2	S1	O4	105.174		O3	S1	O4	117.713

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

using model chemistry: B3PW91/6-31G

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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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	1.166
2	O	-0.630
3	O	-0.524
4	O	-0.424
5	H	0.413

	x	y	z	Total
	1.780	-0.049	0.351	1.815
CHELPG
AIM
ESP

	x	y	z
x	6.690	1.106	0.068
y	1.106	6.050	-0.074
z	0.068	-0.074	2.512

<r²>	87.909
(<r²>)^1/2	9.376

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

using model chemistry: B3PW91/6-31G

States and conformations

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