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	hartrees
Energy at 0K	-620.704109
Energy at 298.15K	-620.706448
HF Energy	-620.704109
Nuclear repulsion energy	171.825907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3426	3300	38.53
2	A	1161	1118	53.54
3	A	907	874	6.52
4	A	730	703	43.45
5	A	681	656	70.25
6	A	387	373	77.38
7	A	350	337	62.95
8	A	296	285	34.27
9	A	243	234	67.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.085	-0.341
O2	-1.257	-0.822	0.067
O3	-0.075	1.477	0.247
O4	1.365	-0.763	0.258
H5	-1.694	-0.492	0.890

	S1	O2	O3	O4	H5
S1		1.6734	1.5198	1.6448	2.2421
O2	1.6734		2.5908	2.6291	0.9886
O3	1.5198	2.5908		2.6626	2.6284
O4	1.6448	2.6291	2.6626		3.1350
H5	2.2421	0.9886	2.6284	3.1350

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	112.189		O2	S1	O3	108.361
O2	S1	O4	104.801		O3	S1	O4	114.510

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

using model chemistry: HSEh1PBE/3-21G

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	1.208
2	O	-0.605
3	O	-0.546
4	O	-0.439
5	H	0.383

	x	y	z	Total
	-1.518	-0.236	-0.087	1.539
CHELPG
AIM
ESP

	x	y	z
x	5.698	-0.963	-0.001
y	-0.963	4.840	0.058
z	-0.001	0.058	2.258

<r²>	83.612
(<r²>)^1/2	9.144

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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