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	hartrees
Energy at 0K	-619.163634
Energy at 298.15K	-619.166227
HF Energy	-619.163634
Nuclear repulsion energy	183.799777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3336	3276	55.06
2	A	1262	1240	75.89
3	A	1060	1041	40.09
4	A	1011	992	64.09
5	A	727	714	142.90
6	A	483	474	30.96
7	A	396	389	20.44
8	A	367	360	38.84
9	A	180	176	136.37

Atom	x (Å)	y (Å)	z (Å)
S1	0.094	0.072	-0.298
O2	-1.231	-0.790	0.047
O3	-0.074	1.433	0.208
O4	1.328	-0.732	0.233
H5	-1.684	-0.439	0.856

	S1	O2	O3	O4	H5
S1		1.6180	1.4610	1.5660	2.1806
O2	1.6180		2.5110	2.5662	0.9919
O3	1.4610	2.5110		2.5794	2.5526
O4	1.5660	2.5662	2.5794		3.0898
H5	2.1806	0.9919	2.5526	3.0898

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	111.060		O2	S1	O3	109.176
O2	S1	O4	107.398		O3	S1	O4	116.847

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

using model chemistry: LSDA/3-21G*

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	0.872
2	O	-0.525
3	O	-0.391
4	O	-0.348
5	H	0.391

	x	y	z	Total
	2.525	-0.122	0.305	2.546
CHELPG
AIM
ESP

	x	y	z
x	4.389	0.223	-0.121
y	0.223	3.711	-0.033
z	-0.121	-0.033	2.042

<r²>	75.326
(<r²>)^1/2	8.679

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

using model chemistry: LSDA/3-21G*

States and conformations

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