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	hartrees
Energy at 0K	-624.008574
Energy at 298.15K	-624.011397
HF Energy	-624.008574
Nuclear repulsion energy	185.257107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3554	122.92
2	A	1302	1238	121.32
3	A	1142	1086	94.64
4	A	1094	1040	66.43
5	A	772	734	145.25
6	A	517	492	37.72
7	A	412	392	13.49
8	A	404	384	38.10
9	A	262	249	105.33

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.074	-0.293
O2	-1.260	-0.753	0.049
O3	-0.010	1.440	0.206
O4	1.300	-0.789	0.224
H5	-1.658	-0.372	0.849

	S1	O2	O3	O4	H5
S1		1.6184	1.4569	1.5744	2.1336
O2	1.6184		2.5290	2.5656	0.9710
O3	1.4569	2.5290		2.5848	2.5326
O4	1.5744	2.5656	2.5848		3.0512
H5	2.1336	0.9710	2.5326	3.0512

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.360		O2	S1	O3	110.534
O2	S1	O4	106.934		O3	S1	O4	116.956

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

using model chemistry: HSEh1PBE/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	1.067
2	O	-0.625
3	O	-0.469
4	O	-0.429
5	H	0.457

	x	y	z	Total
	2.542	-0.193	0.956	2.723
CHELPG
AIM
ESP

	x	y	z
x	4.709	0.347	0.051
y	0.347	4.314	-0.050
z	0.051	-0.050	2.558

<r²>	74.857
(<r²>)^1/2	8.652

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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