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	hartrees
Energy at 0K	-624.448941
Energy at 298.15K	-624.451704
HF Energy	-624.448941
Nuclear repulsion energy	184.365807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3628	120.42
2	A	1235	1194	114.65
3	A	1082	1046	76.88
4	A	1046	1011	66.10
5	A	698	675	149.89
6	A	502	486	36.73
7	A	403	390	8.33
8	A	394	381	39.71
9	A	258	249	107.37

Atom	x (Å)	y (Å)	z (Å)
S1	-0.148	0.022	0.253
O2	1.436	-0.303	-0.172
O3	-0.495	1.376	-0.198
O4	-0.897	-1.159	-0.171
H5	2.013	0.331	0.280

	S1	O2	O3	O4	H5
S1		1.6714	1.4686	1.4616	2.1824
O2	1.6714		2.5585	2.4843	0.9694
O3	1.4686	2.5585		2.5667	2.7583
O4	1.4616	2.4843	2.5667		3.2996
H5	2.1824	0.9694	2.7583	3.2996

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.530		O2	S1	O3	108.973
O2	S1	O4	104.731		O3	S1	O4	122.319

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

using model chemistry: B3LYP/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	1.003
2	O	-0.447
3	O	-0.448
4	O	-0.407
5	H	0.299

	x	y	z	Total
	2.538	0.220	1.192	2.812
CHELPG
AIM
ESP

	x	y	z
x	4.884	0.377	0.052
y	0.377	4.663	-0.034
z	0.052	-0.034	2.539

<r²>	75.903
(<r²>)^1/2	8.712

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

using model chemistry: B3LYP/6-311G**

States and conformations

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