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	hartrees
Energy at 0K	-624.318794
Energy at 298.15K	-624.321652
HF Energy	-624.318794
Nuclear repulsion energy	185.283626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3621	146.39
2	A	1287	1225	150.06
3	A	1100	1047	80.52
4	A	1087	1035	80.70
5	A	758	721	161.51
6	A	512	488	36.05
7	A	413	393	13.31
8	A	407	387	44.59
9	A	288	274	97.31

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.071	-0.292
O2	-1.281	-0.718	0.049
O3	0.033	1.440	0.205
O4	1.279	-0.822	0.223
H5	-1.678	-0.338	0.846

	S1	O2	O3	O4	H5
S1		1.6179	1.4574	1.5746	2.1414
O2	1.6179		2.5321	2.5683	0.9683
O3	1.4574	2.5321		2.5829	2.5496
O4	1.5746	2.5683	2.5829		3.0610
H5	2.1414	0.9683	2.5496	3.0610

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	109.194		O2	S1	O3	110.738
O2	S1	O4	107.113		O3	S1	O4	116.785

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

using model chemistry: mPW1PW91/6-31+G**

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	1.136
2	O	-0.549
3	O	-0.505
4	O	-0.477
5	H	0.394

	x	y	z	Total
	2.618	-0.078	1.139	2.856
CHELPG
AIM
ESP

	x	y	z
x	5.380	0.420	0.103
y	0.420	5.279	-0.064
z	0.103	-0.064	3.264

<r²>	75.387
(<r²>)^1/2	8.683

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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