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	hartrees
Energy at 0K	-623.964351
Energy at 298.15K	-623.966974
HF Energy	-623.964351
Nuclear repulsion energy	181.512950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3518	83.26
2	A	1225	1207	102.99
3	A	1084	1068	88.59
4	A	1020	1006	48.99
5	A	677	668	119.97
6	A	478	471	26.45
7	A	376	370	12.09
8	A	370	365	33.86
9	A	236	233	90.27

Atom	x (Å)	y (Å)	z (Å)
S1	-0.140	0.084	0.266
O2	1.155	-0.941	-0.108
O3	0.231	1.456	-0.197
O4	-1.349	-0.638	-0.209
H5	1.949	-0.357	-0.153

	S1	O2	O3	O4	H5
S1		1.6940	1.4949	1.4864	2.1763
O2	1.6940		2.5707	2.5250	0.9870
O3	1.4949	2.5707		2.6238	2.4979
O4	1.4864	2.5250	2.6238		3.3111
H5	2.1763	0.9870	2.4979	3.3111

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	105.484		O2	S1	O3	107.281
O2	S1	O4	104.922		O3	S1	O4	123.307

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

using model chemistry: PBEPBE/6-31G*

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	0.959
2	O	-0.581
3	O	-0.421
4	O	-0.386
5	H	0.429

	x	y	z	Total
	2.355	0.093	0.832	2.499
CHELPG
AIM
ESP

	x	y	z
x	5.018	0.283	0.015
y	0.283	4.640	-0.027
z	0.015	-0.027	2.606

<r²>	77.237
(<r²>)^1/2	8.788

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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