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	hartrees
Energy at 0K	-621.137356
Energy at 298.15K	-621.139997
HF Energy	-621.137356
Nuclear repulsion energy	183.986290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3338	67.31
2	A	1248	1197	71.65
3	A	1078	1034	13.85
4	A	1056	1013	92.04
5	A	746	716	155.21
6	A	494	474	38.67
7	A	411	394	20.22
8	A	380	364	30.27
9	A	176	169	156.27

Atom	x (Å)	y (Å)	z (Å)
S1	-0.134	0.077	0.273
O2	1.109	-0.949	-0.080
O3	0.281	1.420	-0.189
O4	-1.361	-0.571	-0.227
H5	1.906	-0.436	-0.395

	S1	O2	O3	O4	H5
S1		1.6502	1.4790	1.4748	2.2074
O2	1.6502		2.5112	2.5031	0.9990
O3	1.4790	2.5112		2.5811	2.4748
O4	1.4748	2.5031	2.5811		3.2744
H5	2.2074	0.9990	2.4748	3.2744

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.445		O2	S1	O3	106.610
O2	S1	O4	106.313		O3	S1	O4	121.807

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

using model chemistry: B3PW91/3-21G*

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	1.029
2	O	-0.579
3	O	-0.447
4	O	-0.402
5	H	0.399

	x	y	z	Total
	2.526	0.033	0.477	2.571
CHELPG
AIM
ESP

	x	y	z
x	4.263	0.345	-0.059
y	0.345	3.732	-0.060
z	-0.059	-0.060	2.035

<r²>	75.364
(<r²>)^1/2	8.681

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

using model chemistry: B3PW91/3-21G*

States and conformations

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