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	hartrees
Energy at 0K	-624.358632
Energy at 298.15K	-624.361353
HF Energy	-624.358632
Nuclear repulsion energy	183.331644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3653	3504	95.32
2	A	1256	1205	108.89
3	A	1117	1072	86.80
4	A	1052	1009	58.47
5	A	718	689	133.65
6	A	496	476	31.62
7	A	393	377	9.87
8	A	386	370	40.80
9	A	250	239	97.22

Atom	x (Å)	y (Å)	z (Å)
S1	0.091	0.096	-0.298
O2	-1.162	-0.893	0.044
O3	-0.176	1.444	0.215
O4	1.358	-0.672	0.231
H5	-1.605	-0.561	0.849

	S1	O2	O3	O4	H5
S1		1.6318	1.4674	1.5731	2.1502
O2	1.6318		2.5424	2.5363	0.9778
O3	1.4674	2.5424		2.6141	2.5426
O4	1.5731	2.5363	2.6141		3.0292
H5	2.1502	0.9778	2.5426	3.0292

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.347		O2	S1	O3	110.122
O2	S1	O4	104.614		O3	S1	O4	118.536

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

using model chemistry: TPSSh/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	1.053
2	O	-0.615
3	O	-0.459
4	O	-0.423
5	H	0.445

	x	y	z	Total
	2.458	-0.011	0.941	2.632
CHELPG
AIM
ESP

	x	y	z
x	4.871	0.329	0.044
y	0.329	4.516	-0.038
z	0.044	-0.038	2.572

<r²>	76.052
(<r²>)^1/2	8.721

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

using model chemistry: TPSSh/6-31G*

States and conformations

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