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	hartrees
Energy at 0K	-624.324451
Energy at 298.15K	-624.327230
HF Energy	-624.324451
Nuclear repulsion energy	183.449147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3602	127.46
2	A	1248	1196	102.70
3	A	1103	1057	83.33
4	A	1063	1018	62.82
5	A	757	726	137.50
6	A	495	474	35.93
7	A	402	385	12.65
8	A	395	378	32.96
9	A	253	242	93.49

Atom	x (Å)	y (Å)	z (Å)
S1	0.088	0.073	-0.295
O2	-1.278	-0.739	0.051
O3	0.014	1.447	0.207
O4	1.296	-0.810	0.225
H5	-1.662	-0.346	0.850

	S1	O2	O3	O4	H5
S1		1.6257	1.4647	1.5836	2.1323
O2	1.6257		2.5439	2.5804	0.9697
O3	1.4647	2.5439		2.5953	2.5372
O4	1.5836	2.5804	2.5953		3.0584
H5	2.1323	0.9697	2.5372	3.0584

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.789		O2	S1	O3	110.702
O2	S1	O4	107.025		O3	S1	O4	116.675

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

using model chemistry: mPW1PW91/cc-pVDZ

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	0.899
2	O	-0.316
3	O	-0.407
4	O	-0.374
5	H	0.198

	x	y	z	Total
	2.391	-0.151	0.987	2.591
CHELPG
AIM
ESP

	x	y	z
x	4.731	0.387	0.048
y	0.387	4.336	-0.044
z	0.048	-0.044	2.297

<r²>	75.905
(<r²>)^1/2	8.712

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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