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	hartrees
Energy at 0K	-624.375481
Energy at 298.15K	-624.378244
HF Energy	-624.375481
Nuclear repulsion energy	183.527105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3739	3605	132.33
2	A	1230	1186	131.59
3	A	1086	1047	78.89
4	A	1042	1005	69.49
5	A	705	679	156.29
6	A	495	477	33.79
7	A	398	383	9.06
8	A	392	378	43.93
9	A	275	265	96.14

Atom	x (Å)	y (Å)	z (Å)
S1	-0.139	0.073	0.264
O2	1.191	-0.860	-0.114
O3	0.139	1.453	-0.195
O4	-1.298	-0.703	-0.204
H5	1.977	-0.284	-0.115

	S1	O2	O3	O4	H5
S1		1.6681	1.4804	1.4716	2.1791
O2	1.6681		2.5426	2.4957	0.9751
O3	1.4804	2.5426		2.5914	2.5301
O4	1.4716	2.4957	2.5914		3.3034
H5	2.1791	0.9751	2.5301	3.3034

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.177		O2	S1	O3	107.564
O2	S1	O4	105.114		O3	S1	O4	122.763

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

using model chemistry: B3LYP/6-31+G**

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	1.166
2	O	-0.555
3	O	-0.512
4	O	-0.484
5	H	0.385

	x	y	z	Total
	2.530	0.146	1.166	2.790
CHELPG
AIM
ESP

	x	y	z
x	5.582	0.396	0.100
y	0.396	5.566	-0.057
z	0.100	-0.057	3.349

<r²>	76.666
(<r²>)^1/2	8.756

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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