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	hartrees
Energy at 0K	-624.339369
Energy at 298.15K	-624.342027
HF Energy	-624.339369
Nuclear repulsion energy	182.407538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3673	3621	94.03
2	A	1202	1185	112.70
3	A	1054	1039	79.68
4	A	1008	994	56.47
5	A	640	631	133.69
6	A	479	472	29.03
7	A	380	374	8.43
8	A	375	370	37.50
9	A	255	252	95.27

Atom	x (Å)	y (Å)	z (Å)
S1	0.151	0.062	-0.264
O2	-1.292	-0.744	0.115
O3	0.017	1.466	0.197
O4	1.222	-0.837	0.203
H5	-1.993	-0.068	0.097

	S1	O2	O3	O4	H5
S1		1.6956	1.4833	1.4743	2.1780
O2	1.6956		2.5698	2.5169	0.9741
O3	1.4833	2.5698		2.5986	2.5309
O4	1.4743	2.5169	2.5986		3.3073
H5	2.1780	0.9741	2.5309	3.3073

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.874		O2	S1	O3	110.153
O2	S1	O4	105.179		O3	S1	O4	118.963

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

using model chemistry: B97D3/6-311G**

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	0.935
2	O	-0.429
3	O	-0.418
4	O	-0.381
5	H	0.293

	x	y	z	Total
	-2.359	0.470	-1.115	2.651
CHELPG
AIM
ESP

	x	y	z
x	5.055	-0.318	0.030
y	-0.318	4.876	0.017
z	0.030	0.017	2.574

<r²>	77.069
(<r²>)^1/2	8.779

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

using model chemistry: B97D3/6-311G**

States and conformations

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