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	hartrees
Energy at 0K	-616.695634
Energy at 298.15K	-616.697582
HF Energy	-616.695634
Nuclear repulsion energy	165.431525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3187	30.63
2	A	1311	1170	10.92
3	A	1005	896	15.58
4	A	700	625	33.07
5	A	577	515	32.22
6	A	417	373	50.74
7	A	307	274	13.52
8	A	237	211	4.95
9	A	232	207	2.51

Atom	x (Å)	y (Å)	z (Å)
S1	-0.052	0.147	0.507
O2	1.024	-1.161	-0.148
O3	0.464	1.375	-0.396
O4	-1.566	-0.432	-0.354
H5	1.447	-0.611	-0.924

	S1	O2	O3	O4	H5
S1		1.8162	1.6088	1.8352	2.2063
O2	1.8162		2.6095	2.6984	1.0416
O3	1.6088	2.6095		2.7183	2.2777
O4	1.8352	2.6984	2.7183		3.0716
H5	2.2063	1.0416	2.2777	3.0716

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	97.352		O2	S1	O3	99.082
O2	S1	O4	95.289		O3	S1	O4	104.041

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

using model chemistry: B3LYP/STO-3G

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	0.587
2	O	-0.272
3	O	-0.338
4	O	-0.128
5	H	0.151

	x	y	z	Total
	0.074	-0.214	0.708	0.744
CHELPG
AIM
ESP

	x	y	z
x	3.270	0.137	-0.301
y	0.137	2.840	-0.089
z	-0.301	-0.089	1.483

<r²>	83.682
(<r²>)^1/2	9.148

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

using model chemistry: B3LYP/STO-3G

States and conformations

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