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	hartrees
Energy at 0K	-624.428980
Energy at 298.15K	-624.431529
HF Energy	-624.428980
Nuclear repulsion energy	180.316499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3587	84.57
2	A	1154	1150	97.86
3	A	1031	1027	77.28
4	A	971	967	49.46
5	A	596	594	121.25
6	A	462	460	27.90
7	A	363	361	25.44
8	A	358	356	21.40
9	A	242	241	89.46

Atom	x (Å)	y (Å)	z (Å)
S1	-0.159	0.055	0.270
O2	1.359	-0.667	-0.116
O3	-0.120	1.475	-0.203
O4	-1.173	-0.925	-0.208
H5	2.017	0.061	-0.096

	S1	O2	O3	O4	H5
S1		1.7248	1.4971	1.4884	2.2073
O2	1.7248		2.6040	2.5469	0.9814
O3	1.4971	2.6040		2.6207	2.5649
O4	1.4884	2.5469	2.6207		3.3411
H5	2.2073	0.9814	2.5649	3.3411

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	106.017		O2	S1	O3	107.637
O2	S1	O4	104.624		O3	S1	O4	122.762

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

using model chemistry: BLYP/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	0.917
2	O	-0.422
3	O	-0.407
4	O	-0.372
5	H	0.285

	x	y	z	Total
	2.251	0.651	1.116	2.596
CHELPG
AIM
ESP

	x	y	z
x	5.246	0.301	0.014
y	0.301	5.037	-0.013
z	0.014	-0.013	2.597

<r²>	78.680
(<r²>)^1/2	8.870

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

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

States and conformations

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