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	hartrees
Energy at 0K	-622.227900
Energy at 298.15K	-622.230611
HF Energy	-622.227900
Nuclear repulsion energy	184.194530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3592	3525	113.00
2	A	1277	1253	115.17
3	A	1070	1050	142.05
4	A	1065	1045	14.30
5	A	741	727	131.79
6	A	496	486	31.52
7	A	389	382	31.86
8	A	384	377	23.29
9	A	242	238	96.12

Atom	x (Å)	y (Å)	z (Å)
S1	-0.124	0.099	0.264
O2	0.981	-1.076	-0.106
O3	0.448	1.384	-0.194
O4	-1.413	-0.428	-0.208
H5	1.857	-0.624	-0.164

	S1	O2	O3	O4	H5
S1		1.6545	1.4789	1.4700	2.1516
O2	1.6545		2.5181	2.4818	0.9869
O3	1.4789	2.5181		2.5971	2.4532
O4	1.4700	2.4818	2.5971		3.2755
H5	2.1516	0.9869	2.4532	3.2755

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	106.326		O2	S1	O3	106.823
O2	S1	O4	105.022		O3	S1	O4	123.452

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

using model chemistry: LSDA/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	0.902
2	O	-0.576
3	O	-0.407
4	O	-0.368
5	H	0.450

	x	y	z	Total
	2.495	-0.327	0.802	2.641
CHELPG
AIM
ESP

	x	y	z
x	4.902	0.240	0.008
y	0.240	4.361	-0.031
z	0.008	-0.031	2.587

<r²>	75.390
(<r²>)^1/2	8.683

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

using model chemistry: LSDA/6-31G*

States and conformations

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