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	hartrees
Energy at 0K	-624.382069
Energy at 298.15K	-624.384933
HF Energy	-624.382069
Nuclear repulsion energy	186.076565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3789	3616	105.65
2	A	1294	1235	140.60
3	A	1126	1075	74.66
4	A	1089	1040	85.94
5	A	753	718	164.74
6	A	520	496	40.94
7	A	419	400	12.80
8	A	413	394	50.17
9	A	277	265	122.44

Atom	x (Å)	y (Å)	z (Å)
S1	0.090	0.073	-0.291
O2	-1.266	-0.738	0.048
O3	0.003	1.436	0.206
O4	1.293	-0.798	0.223
H5	-1.681	-0.376	0.842

	S1	O2	O3	O4	H5
S1		1.6166	1.4530	1.5719	2.1498
O2	1.6166		2.5225	2.5664	0.9661
O3	1.4530	2.5225		2.5793	2.5540
O4	1.5719	2.5664	2.5793		3.0668
H5	2.1498	0.9661	2.5540	3.0668

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.129		O2	S1	O3	110.411
O2	S1	O4	107.195		O3	S1	O4	116.957

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

using model chemistry: mPW1PW91/6-311G*

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	1.030
2	O	-0.613
3	O	-0.456
4	O	-0.413
5	H	0.451

	x	y	z	Total
	2.715	0.129	1.182	2.964
CHELPG
AIM
ESP

	x	y	z
x	4.717	0.391	0.059
y	0.391	4.487	-0.038
z	0.059	-0.038	2.480

<r²>	74.750
(<r²>)^1/2	8.646

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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