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	hartrees
Energy at 0K	-624.161153
Energy at 298.15K	-624.155792
HF Energy	-624.353205
Nuclear repulsion energy	183.702820

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3677	3531	104.68
2	A	1251	1201	103.33
3	A	1126	1082	86.34
4	A	1053	1011	57.69
5	A	724	695	138.56
6	A	502	482	35.57
7	A	400	384	10.79
8	A	392	376	37.11
9	A	255	245	101.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.074	-0.294
O2	-1.269	-0.749	0.049
O3	-0.004	1.443	0.207
O4	1.302	-0.796	0.225
H5	-1.671	-0.371	0.850

	S1	O2	O3	O4	H5
S1		1.6246	1.4605	1.5799	2.1454
O2	1.6246		2.5359	2.5771	0.9726
O3	1.4605	2.5359		2.5915	2.5457
O4	1.5799	2.5771	2.5915		3.0672
H5	2.1454	0.9726	2.5457	3.0672

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.776		O2	S1	O3	110.452
O2	S1	O4	107.061		O3	S1	O4	116.888

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

using model chemistry: G3B3

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	1.053
2	O	-0.611
3	O	-0.460
4	O	-0.422
5	H	0.440

	x	y	z	Total
	2.472	0.002	0.957	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>	75.870
(<r²>)^1/2	8.710

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

using model chemistry: G3B3

States and conformations

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