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	hartrees
Energy at 0K	-624.515162
Energy at 298.15K	-624.518003
HF Energy	-624.515162
Nuclear repulsion energy	185.626759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3742	3617	123.63
2	A	1275	1233	125.91
3	A	1112	1074	76.51
4	A	1077	1041	64.74
5	A	735	711	149.76
6	A	514	497	28.66
7	A	415	401	9.35
8	A	407	394	31.11
9	A	269	260	89.29

Atom	x (Å)	y (Å)	z (Å)
S1	-0.135	0.070	0.260
O2	1.179	-0.849	-0.112
O3	0.133	1.437	-0.191
O4	-1.285	-0.695	-0.201
H5	1.951	-0.263	-0.127

	S1	O2	O3	O4	H5
S1		1.6462	1.4642	1.4561	2.1481
O2	1.6462		2.5152	2.4707	0.9701
O3	1.4642	2.5152		2.5604	2.4898
O4	1.4561	2.4707	2.5604		3.2663
H5	2.1481	0.9701	2.4898	3.2663

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.551		O2	S1	O3	107.784
O2	S1	O4	105.415		O3	S1	O4	122.505

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

using model chemistry: B3LYP/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	0.843
2	O	-0.306
3	O	-0.395
4	O	-0.366
5	H	0.224

	x	y	z	Total
	2.512	0.015	0.993	2.701
CHELPG
AIM
ESP

	x	y	z
x	5.102	0.314	0.053
y	0.314	4.890	-0.032
z	0.053	-0.032	2.952

<r²>	74.811
(<r²>)^1/2	8.649

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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