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	hartrees
Energy at 0K	-624.303130
Energy at 298.15K	-624.305951
HF Energy	-624.303130
Nuclear repulsion energy	185.281988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3614	99.31
2	A	1275	1227	135.62
3	A	1115	1074	77.26
4	A	1072	1032	78.83
5	A	729	702	160.45
6	A	512	493	38.88
7	A	411	396	11.51
8	A	406	390	49.71
9	A	271	261	120.50

Atom	x (Å)	y (Å)	z (Å)
S1	-0.139	0.073	0.260
O2	1.182	-0.846	-0.112
O3	0.131	1.441	-0.193
O4	-1.282	-0.704	-0.201
H5	1.975	-0.291	-0.113

	S1	O2	O3	O4	H5
S1		1.6511	1.4660	1.4572	2.1775
O2	1.6511		2.5177	2.4695	0.9688
O3	1.4660	2.5177		2.5685	2.5308
O4	1.4572	2.4695	2.5685		3.2849
H5	2.1775	0.9688	2.5308	3.2849

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.665		O2	S1	O3	107.594
O2	S1	O4	105.043		O3	S1	O4	122.964

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

using model chemistry: B3PW91/6-311G*

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	1.019
2	O	-0.608
3	O	-0.450
4	O	-0.408
5	H	0.447

	x	y	z	Total
	2.671	0.218	1.180	2.928
CHELPG
AIM
ESP

	x	y	z
x	4.770	0.379	0.053
y	0.379	4.564	-0.034
z	0.053	-0.034	2.486

<r²>	75.250
(<r²>)^1/2	8.675

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

using model chemistry: B3PW91/6-311G*

States and conformations

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