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	hartrees
Energy at 0K	-624.377888
Energy at 298.15K	-624.380634
HF Energy	-624.377888
Nuclear repulsion energy	183.242238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3707	3568	117.88
2	A	1239	1192	134.21
3	A	1079	1038	78.42
4	A	1043	1004	68.49
5	A	703	677	148.38
6	A	490	472	28.92
7	A	392	377	8.37
8	A	387	372	48.49
9	A	273	263	89.71

Atom	x (Å)	y (Å)	z (Å)
S1	0.095	0.089	-0.298
O2	-1.220	-0.815	0.044
O3	-0.076	1.454	0.215
O4	1.312	-0.759	0.230
H5	-1.649	-0.465	0.847

	S1	O2	O3	O4	H5
S1		1.6315	1.4682	1.5736	2.1588
O2	1.6315		2.5459	2.5389	0.9753
O3	1.4682	2.5459		2.6120	2.5604
O4	1.5736	2.5389	2.6120		3.0389
H5	2.1588	0.9753	2.5604	3.0389

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.208		O2	S1	O3	110.329
O2	S1	O4	104.757		O3	S1	O4	118.301

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

using model chemistry: TPSSh/6-31+G**

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	1.070
2	O	-0.531
3	O	-0.474
4	O	-0.452
5	H	0.386

	x	y	z	Total
	2.507	0.131	1.119	2.748
CHELPG
AIM
ESP

	x	y	z
x	5.608	0.376	0.095
y	0.376	5.576	-0.053
z	0.095	-0.053	3.335

<r²>	76.697
(<r²>)^1/2	8.758

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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