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	hartrees
Energy at 0K	-620.902644
Energy at 298.15K	-620.905037
HF Energy	-620.902644
Nuclear repulsion energy	171.622294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3438	3296	52.40
2	A	1195	1146	39.47
3	A	1013	971	26.21
4	A	771	739	104.25
5	A	617	592	5.38
6	A	468	448	164.01
7	A	311	298	31.20
8	A	302	289	54.18
9	A	249	239	11.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.088	0.090	-0.353
O2	-1.227	-0.858	0.070
O3	-0.121	1.474	0.257
O4	1.381	-0.727	0.266
H5	-1.679	-0.544	0.899

	S1	O2	O3	O4	H5
S1		1.6752	1.5266	1.6500	2.2558
O2	1.6752		2.5875	2.6191	0.9941
O3	1.5266	2.5875		2.6648	2.6291
O4	1.6500	2.6191	2.6648		3.1299
H5	2.2558	0.9941	2.6291	3.1299

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	112.865		O2	S1	O3	107.737
O2	S1	O4	103.929		O3	S1	O4	113.987

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

using model chemistry: M06-2X/3-21G

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	1.224
2	O	-0.644
3	O	-0.625
4	O	-0.340
5	H	0.385

	x	y	z	Total
	-0.722	-0.802	-0.273	1.113
CHELPG
AIM
ESP

	x	y	z
x	4.575	-0.332	-0.157
y	-0.332	4.056	0.068
z	-0.157	0.068	2.363

<r²>	82.723
(<r²>)^1/2	9.095

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

using model chemistry: M06-2X/3-21G

States and conformations

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