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	hartrees
Energy at 0K	-622.734494
Energy at 298.15K	-622.737677
HF Energy	-622.734494
Nuclear repulsion energy	192.050518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4073	3685	205.26
2	A	1456	1317	223.89
3	A	1240	1122	105.79
4	A	1224	1107	106.97
5	A	932	843	174.13
6	A	605	547	52.91
7	A	499	452	27.55
8	A	474	429	26.99
9	A	322	291	108.81

Atom	x (Å)	y (Å)	z (Å)
S1	0.120	0.066	-0.241
O2	-1.090	-0.874	0.101
O3	-0.207	1.385	0.173
O4	1.293	-0.596	0.188
H5	-1.894	-0.376	0.164

	S1	O2	O3	O4	H5
S1		1.5695	1.4202	1.4129	2.1018
O2	1.5695		2.4257	2.3998	0.9481
O3	1.4202	2.4257		2.4843	2.4389
O4	1.4129	2.3998	2.4843		3.1944
H5	2.1018	0.9481	2.4389	3.1944

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.766		O2	S1	O3	108.354
O2	S1	O4	107.032		O3	S1	O4	122.532

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

using model chemistry: HF/daug-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	2.513
2	O	-0.646
3	O	-1.095
4	O	-1.067
5	H	0.294

	x	y	z	Total
	-2.936	-0.381	-1.116	3.163
CHELPG
AIM
ESP

	x	y	z
x	4.844	-0.330	0.087
y	-0.330	4.715	0.045
z	0.087	0.045	3.472

<r²>	71.323
(<r²>)^1/2	8.445

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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