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	hartrees
Energy at 0K	-624.458784
Energy at 298.15K	-624.461697
HF Energy	-624.458784
Nuclear repulsion energy	187.201166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3647	134.07
2	A	1327	1273	142.29
3	A	1122	1076	101.81
4	A	1119	1073	51.24
5	A	786	754	153.53
6	A	530	508	29.87
7	A	429	412	12.38
8	A	419	402	30.42
9	A	274	263	90.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.088	0.070	-0.291
O2	-1.267	-0.725	0.050
O3	0.019	1.431	0.204
O4	1.279	-0.804	0.223
H5	-1.656	-0.336	0.842

	S1	O2	O3	O4	H5
S1		1.6081	1.4494	1.5643	2.1185
O2	1.6081		2.5156	2.5537	0.9643
O3	1.4494	2.5156		2.5658	2.5166
O4	1.5643	2.5537	2.5658		3.0360
H5	2.1185	0.9643	2.5166	3.0360

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.267		O2	S1	O3	110.620
O2	S1	O4	107.206		O3	S1	O4	116.671

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

using model chemistry: mPW1PW91/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	0.810
2	O	-0.282
3	O	-0.388
4	O	-0.359
5	H	0.220

	x	y	z	Total
	2.577	-0.189	0.955	2.755
CHELPG
AIM
ESP

	x	y	z
x	4.973	0.314	0.057
y	0.314	4.725	-0.038
z	0.057	-0.038	2.934

<r²>	73.691
(<r²>)^1/2	8.584

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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