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	hartrees
Energy at 0K	-624.028151
Energy at 298.15K
HF Energy	-624.028151
Nuclear repulsion energy	185.165938

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.071	-0.292
O2	-1.279	-0.722	0.049
O3	0.029	1.440	0.205
O4	1.282	-0.819	0.223
H5	-1.677	-0.341	0.846

	S1	O2	O3	O4	H5
S1		1.6182	1.4578	1.5747	2.1414
O2	1.6182		2.5321	2.5688	0.9689
O3	1.4578	2.5321		2.5834	2.5486
O4	1.5747	2.5688	2.5834		3.0613
H5	2.1414	0.9689	2.5486	3.0613

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.144		O2	S1	O3	110.701
O2	S1	O4	107.125		O3	S1	O4	116.786

Number	Element	Mulliken
1	S	1.142
2	O	-0.549
3	O	-0.507
4	O	-0.478
5	H	0.393

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

using model chemistry: HSEh1PBE/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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	x	y	z	Total
	2.608	-0.086	1.131	2.844
CHELPG
AIM
ESP

	x	y	z
x	5.413	0.415	0.101
y	0.415	5.299	-0.065
z	0.101	-0.065	3.288

<r²>	75.483
(<r²>)^1/2	8.688

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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