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	hartrees
Energy at 0K	-624.058242
Energy at 298.15K
HF Energy	-624.058242
Nuclear repulsion energy	182.050830

Atom	x (Å)	y (Å)	z (Å)
S1	-0.148	0.067	0.265
O2	1.265	-0.787	-0.117
O3	0.032	1.470	-0.199
O4	-1.250	-0.801	-0.203
H5	1.992	-0.131	-0.088

	S1	O2	O3	O4	H5
S1		1.6951	1.4879	1.4788	2.1787
O2	1.6951		2.5730	2.5166	0.9795
O3	1.4879	2.5730		2.6077	2.5335
O4	1.4788	2.5166	2.6077		3.3127
H5	2.1787	0.9795	2.5335	3.3127

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	105.979		O2	S1	O3	107.693
O2	S1	O4	104.711		O3	S1	O4	123.039

Number	Element	Mulliken
1	S	0.893
2	O	-0.414
3	O	-0.403
4	O	-0.366
5	H	0.290

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

using model chemistry: PBEPBE/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
	2.391	0.387	1.077	2.650
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>	77.353
(<r²>)^1/2	8.795

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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