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	hartrees
Energy at 0K	-622.630623
Energy at 298.15K	-622.633827
HF Energy	-622.630623
Nuclear repulsion energy	192.808829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4101	3714	199.62
2	A	1487	1347	213.22
3	A	1258	1140	104.75
4	A	1235	1119	107.36
5	A	936	848	171.80
6	A	614	556	55.71
7	A	503	455	28.66
8	A	476	431	27.69
9	A	325	294	108.31

Atom	x (Å)	y (Å)	z (Å)
S1	-0.121	0.070	0.238
O2	1.064	-0.898	-0.097
O3	0.245	1.372	-0.171
O4	-1.302	-0.563	-0.186
H5	1.874	-0.412	-0.171

	S1	O2	O3	O4	H5
S1		1.5666	1.4129	1.4059	2.0930
O2	1.5666		2.4151	2.3912	0.9478
O3	1.4129	2.4151		2.4778	2.4167
O4	1.4059	2.3912	2.4778		3.1798
H5	2.0930	0.9478	2.4167	3.1798

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.258		O2	S1	O3	108.200
O2	S1	O4	106.989		O3	S1	O4	123.057

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

using model chemistry: HF/6-31G(2df,p)

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	0.739
2	O	-0.423
3	O	-0.370
4	O	-0.332
5	H	0.386

	x	y	z	Total
	2.881	-0.384	1.044	3.089
CHELPG
AIM
ESP

	x	y	z
x	4.157	0.277	0.064
y	0.277	3.909	-0.045
z	0.064	-0.045	2.766

<r²>	70.495
(<r²>)^1/2	8.396

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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