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	hartrees
Energy at 0K	-620.926016
Energy at 298.15K	-620.928715
HF Energy	-620.926016
Nuclear repulsion energy	184.653693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3494	3354	73.33
2	A	1263	1212	72.64
3	A	1088	1044	5.14
4	A	1068	1025	102.35
5	A	768	737	161.07
6	A	500	480	40.89
7	A	418	401	23.54
8	A	385	370	30.76
9	A	195	188	157.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.092	0.076	-0.296
O2	-1.244	-0.777	0.046
O3	-0.048	1.438	0.210
O4	1.322	-0.758	0.230
H5	-1.699	-0.435	0.857

	S1	O2	O3	O4	H5
S1		1.6210	1.4600	1.5769	2.1907
O2	1.6210		2.5219	2.5727	0.9909
O3	1.4600	2.5219		2.5889	2.5791
O4	1.5769	2.5727	2.5889		3.1027
H5	2.1907	0.9909	2.5791	3.1027

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	111.734		O2	S1	O3	109.766
O2	S1	O4	107.112		O3	S1	O4	116.915

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	1.036
2	O	-0.583
3	O	-0.451
4	O	-0.403
5	H	0.401

	x	y	z	Total
	2.528	-0.034	0.447	2.567
CHELPG
AIM
ESP

	x	y	z
x	4.226	0.356	-0.058
y	0.356	3.673	-0.064
z	-0.058	-0.064	2.044

<r²>	74.956
(<r²>)^1/2	8.658

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)