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	hartrees
Energy at 0K	-624.352658
Energy at 298.15K
HF Energy	-624.352658
Nuclear repulsion energy	186.531486

Atom	x (Å)	y (Å)	z (Å)
S1	0.091	0.092	-0.303
O2	-1.194	-0.824	0.047
O3	-0.098	1.433	0.221
O4	1.310	-0.732	0.232
H5	-1.612	-0.484	0.849

	S1	O2	O3	O4	H5
S1		1.6167	1.4523	1.5654	2.1354
O2	1.6167		2.5156	2.5124	0.9661
O3	1.4523	2.5156		2.5823	2.5226
O4	1.5654	2.5124	2.5823		2.9966
H5	2.1354	0.9661	2.5226	2.9966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.920		O2	S1	O3	109.991
O2	S1	O4	104.273		O3	S1	O4	117.631

Number	Element	Mulliken
1	S	1.021
2	O	-0.455
3	O	-0.459
4	O	-0.417
5	H	0.311

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

using model chemistry: wB97X-D/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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	x	y	z	Total
	-2.659	0.039	-1.230	2.930
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	74.450
(<r²>)^1/2	8.628

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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