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	hartrees
Energy at 0K	-624.008117
Energy at 298.15K	-624.010300
HF Energy	-624.008117
Nuclear repulsion energy	167.595285

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3587	3587	95.66
2	A	1159	1159	33.11
3	A	907	907	38.83
4	A	715	715	116.74
5	A	589	589	51.36
6	A	402	402	168.48
7	A	330	330	63.00
8	A	254	254	10.09
9	A	218	218	14.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.091	0.088	-0.362
O2	-1.302	-0.750	0.076
O3	0.020	1.475	0.267
O4	1.315	-0.847	0.268
H5	-1.723	-0.422	0.896

	S1	O2	O3	O4	H5
S1		1.6838	1.5248	1.6635	2.2656
O2	1.6838		2.5953	2.6261	0.9788
O3	1.5248	2.5953		2.6582	2.6514
O4	1.6635	2.6261	2.6582		3.1310
H5	2.2656	0.9788	2.6514	3.1310

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	113.984		O2	S1	O3	107.867
O2	S1	O4	103.359		O3	S1	O4	112.895

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

using model chemistry: M06-2X/6-31G

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	1.212
2	O	-0.689
3	O	-0.630
4	O	-0.318
5	H	0.425

	x	y	z	Total
	-0.943	-0.709	-0.487	1.276
CHELPG
AIM
ESP

	x	y	z
x	4.795	-0.199	-0.124
y	-0.199	4.928	0.174
z	-0.124	0.174	2.775

<r²>	86.159
(<r²>)^1/2	9.282

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

using model chemistry: M06-2X/6-31G

States and conformations

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