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	hartrees
Energy at 0K	-624.396106
Energy at 298.15K	-624.399109
HF Energy	-624.396106
Nuclear repulsion energy	187.736098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3813	3641	165.90
2	A	1344	1284	156.45
3	A	1143	1092	97.03
4	A	1128	1077	65.69
5	A	823	786	164.80
6	A	540	516	39.37
7	A	437	417	19.14
8	A	436	416	34.70
9	A	310	296	89.54

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.072	-0.292
O2	-1.252	-0.745	0.049
O3	-0.007	1.430	0.204
O4	1.287	-0.784	0.224
H5	-1.648	-0.360	0.844

	S1	O2	O3	O4	H5
S1		1.6062	1.4490	1.5602	2.1198
O2	1.6062		2.5102	2.5455	0.9678
O3	1.4490	2.5102		2.5642	2.5112
O4	1.5602	2.5455	2.5642		3.0301
H5	2.1198	0.9678	2.5112	3.0301

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.312		O2	S1	O3	110.390
O2	S1	O4	107.004		O3	S1	O4	116.843

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

using model chemistry: M06-2X/cc-pVTZ

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	0.838
2	O	-0.330
3	O	-0.403
4	O	-0.373
5	H	0.268

	x	y	z	Total
	2.633	-0.306	1.021	2.841
CHELPG
AIM
ESP

	x	y	z
x	4.923	0.337	0.055
y	0.337	4.631	-0.043
z	0.055	-0.043	2.917

<r²>	73.496
(<r²>)^1/2	8.573

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

using model chemistry: M06-2X/cc-pVTZ

States and conformations

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