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	hartrees
Energy at 0K	-58.593546
Energy at 298.15K	-58.596253
HF Energy	-58.593546
Nuclear repulsion energy	66.168773

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3592	94.55
2	A	1207	1170	105.24
3	A	1099	1066	91.59
4	A	1021	990	60.96
5	A	701	680	140.16
6	A	484	469	33.99
7	A	388	376	10.09
8	A	385	374	38.70
9	A	256	248	103.19

Atom	x (Å)	y (Å)	z (Å)
S1	-0.137	0.080	0.269
O2	1.153	-0.927	-0.114
O3	0.221	1.452	-0.199
O4	-1.344	-0.640	-0.209
H5	1.957	-0.370	-0.131

	S1	O2	O3	O4	H5
S1		1.6810	1.4928	1.4842	2.1792
O2	1.6810		2.5561	2.5156	0.9783
O3	1.4928	2.5561		2.6127	2.5171
O4	1.4842	2.5156	2.6127		3.3133
H5	2.1792	0.9783	2.5171	3.3133

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.080		O2	S1	O3	107.145
O2	S1	O4	105.094		O3	S1	O4	122.707

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

using model chemistry: B3LYP/CEP-121G*

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	0.755
2	O	-0.524
3	O	-0.357
4	O	-0.314
5	H	0.440

	x	y	z	Total
	2.508	0.067	1.086	2.734
CHELPG
AIM
ESP

	x	y	z
x	5.294	0.402	0.072
y	0.402	5.043	-0.048
z	0.072	-0.048	2.908

<r²>	62.394
(<r²>)^1/2	7.899

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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