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	hartrees
Energy at 0K	-622.322306
Energy at 298.15K	-622.325065
HF Energy	-622.322306
Nuclear repulsion energy	184.807836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3610	3551	103.38
2	A	1267	1247	136.98
3	A	1062	1045	50.93
4	A	1047	1030	103.95
5	A	716	704	151.98
6	A	498	489	33.60
7	A	399	392	50.36
8	A	391	385	21.20
9	A	265	260	110.38

Atom	x (Å)	y (Å)	z (Å)
S1	0.093	0.072	-0.294
O2	-1.248	-0.764	0.048
O3	-0.038	1.433	0.206
O4	1.309	-0.762	0.228
H5	-1.675	-0.403	0.845

	S1	O2	O3	O4	H5
S1		1.6166	1.4561	1.5641	2.1560
O2	1.6166		2.5134	2.5635	0.9738
O3	1.4561	2.5134		2.5752	2.5418
O4	1.5641	2.5635	2.5752		3.0684
H5	2.1560	0.9738	2.5418	3.0684

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.191		O2	S1	O3	109.654
O2	S1	O4	107.398		O3	S1	O4	116.962

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

using model chemistry: LSDA/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	0.909
2	O	-0.582
3	O	-0.408
4	O	-0.367
5	H	0.448

	x	y	z	Total
	2.693	0.060	1.062	2.896
CHELPG
AIM
ESP

	x	y	z
x	4.976	0.289	0.011
y	0.289	4.567	-0.019
z	0.011	-0.019	2.531

<r²>	75.522
(<r²>)^1/2	8.690

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

using model chemistry: LSDA/6-311G*

States and conformations

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