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	hartrees
Energy at 0K	-624.331057
Energy at 298.15K	-624.333582
HF Energy	-624.331057
Nuclear repulsion energy	180.012551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3558	73.58
2	A	1171	1162	88.55
3	A	1053	1045	80.53
4	A	980	972	43.15
5	A	631	626	114.90
6	A	465	461	26.01
7	A	363	360	8.24
8	A	355	352	30.27
9	A	217	215	88.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.150	0.072	0.271
O2	1.255	-0.840	-0.108
O3	0.091	1.480	-0.201
O4	-1.294	-0.762	-0.214
H5	1.985	-0.181	-0.164

	S1	O2	O3	O4	H5
S1		1.7177	1.5041	1.4962	2.1940
O2	1.7177		2.5970	2.5515	0.9858
O3	1.5041	2.5970		2.6351	2.5192
O4	1.4962	2.5515	2.6351		3.3302
H5	2.1940	0.9858	2.5192	3.3302

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	105.261		O2	S1	O3	107.247
O2	S1	O4	104.894		O3	S1	O4	122.872

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

using model chemistry: BLYP/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	0.968
2	O	-0.493
3	O	-0.421
4	O	-0.388
5	H	0.334

	x	y	z	Total
	2.248	0.314	0.861	2.428
CHELPG
AIM
ESP

	x	y	z
x	5.121	0.294	0.008
y	0.294	4.786	-0.025
z	0.008	-0.025	2.611

<r²>	78.321
(<r²>)^1/2	8.850

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

using model chemistry: BLYP/6-31G**

States and conformations

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