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	hartrees
Energy at 0K	-624.222837
Energy at 298.15K	-624.225717
HF Energy	-624.222837
Nuclear repulsion energy	186.169498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3750	3551	147.11
2	A	1326	1255	131.96
3	A	1155	1093	103.92
4	A	1126	1066	62.36
5	A	803	761	160.93
6	A	528	500	46.55
7	A	424	401	18.37
8	A	414	392	34.71
9	A	271	257	113.52

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.078	-0.296
O2	-1.241	-0.776	0.049
O3	-0.038	1.438	0.209
O4	1.308	-0.768	0.227
H5	-1.645	-0.401	0.854

	S1	O2	O3	O4	H5
S1		1.6177	1.4564	1.5730	2.1346
O2	1.6177		2.5245	2.5552	0.9753
O3	1.4564	2.5245		2.5840	2.5252
O4	1.5730	2.5552	2.5840		3.0404
H5	2.1346	0.9753	2.5252	3.0404

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.257		O2	S1	O3	110.301
O2	S1	O4	106.411		O3	S1	O4	117.019

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

using model chemistry: M06-2X/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	1.121
2	O	-0.646
3	O	-0.492
4	O	-0.448
5	H	0.465

	x	y	z	Total
	2.564	-0.305	0.997	2.767
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.376	0.052
y	0.376	4.203	-0.059
z	0.052	-0.059	2.542

<r²>	74.338
(<r²>)^1/2	8.622

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

using model chemistry: M06-2X/6-31G*

States and conformations

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