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	hartrees
Energy at 0K	-622.286201
Energy at 298.15K	-622.289030
HF Energy	-622.286201
Nuclear repulsion energy	187.198957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3599	124.31
2	A	1327	1306	115.52
3	A	1104	1086	64.26
4	A	1053	1036	76.21
5	A	769	757	128.57
6	A	514	506	22.98
7	A	411	404	33.55
8	A	406	399	13.15
9	A	263	259	78.97

Atom	x (Å)	y (Å)	z (Å)
S1	0.091	0.070	-0.293
O2	-1.240	-0.760	0.050
O3	-0.033	1.426	0.204
O4	1.297	-0.759	0.227
H5	-1.644	-0.374	0.845

	S1	O2	O3	O4	H5
S1		1.6052	1.4497	1.5538	2.1213
O2	1.6052		2.5017	2.5432	0.9716
O3	1.4497	2.5017		2.5583	2.4988
O4	1.5538	2.5432	2.5583		3.0294
H5	2.1213	0.9716	2.4988	3.0294

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.297		O2	S1	O3	109.851
O2	S1	O4	107.218		O3	S1	O4	116.767

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

using model chemistry: LSDA/6-31G(2df,p)

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	0.277
2	O	-0.294
3	O	-0.188
4	O	-0.152
5	H	0.357

	x	y	z	Total
	2.472	-0.477	0.671	2.606
CHELPG
AIM
ESP

	x	y	z
x	4.941	0.151	-0.001
y	0.151	4.440	-0.018
z	-0.001	-0.018	2.969

<r²>	73.243
(<r²>)^1/2	8.558

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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