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	hartrees
Energy at 0K	-624.224695
Energy at 298.15K	-624.219480
HF Energy	-624.409737
Nuclear repulsion energy	186.650593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3622	115.63
2	A	1306	1260	114.66
3	A	1119	1080	73.85
4	A	1093	1055	62.43
5	A	750	724	135.78
6	A	521	503	25.93
7	A	420	406	9.80
8	A	413	399	31.38
9	A	271	262	84.53

Atom	x (Å)	y (Å)	z (Å)
S1	-0.132	0.077	0.256
O2	1.125	-0.904	-0.107
O3	0.210	1.421	-0.188
O4	-1.313	-0.627	-0.199
H5	1.923	-0.352	-0.138

	S1	O2	O3	O4	H5
S1		1.6353	1.4559	1.4484	2.1355
O2	1.6353		2.4998	2.4553	0.9703
O3	1.4559	2.4998		2.5524	2.4659
O4	1.4484	2.4553	2.5524		3.2479
H5	2.1355	0.9703	2.4659	3.2479

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.090		O2	S1	O3	110.217
O2	S1	O4	104.767		O3	S1	O4	118.325

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

using model chemistry: G4

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	0.435
2	O	-0.324
3	O	-0.241
4	O	-0.206
5	H	0.336

	x	y	z	Total
	2.495	-0.114	0.824	2.630
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	73.742
(<r²>)^1/2	8.587

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

using model chemistry: G4

States and conformations

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