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	hartrees
Energy at 0K	-624.305247
Energy at 298.15K	-624.308075
HF Energy	-624.305247
Nuclear repulsion energy	185.462596

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3814	3629	128.28
2	A	1300	1237	120.62
3	A	1120	1066	93.13
4	A	1096	1043	66.88
5	A	775	737	148.72
6	A	519	494	38.35
7	A	414	394	13.70
8	A	404	384	35.84
9	A	258	245	106.28

Atom	x (Å)	y (Å)	z (Å)
S1	0.088	0.074	-0.292
O2	-1.259	-0.752	0.049
O3	-0.009	1.440	0.206
O4	1.299	-0.789	0.223
H5	-1.657	-0.375	0.846

	S1	O2	O3	O4	H5
S1		1.6171	1.4566	1.5742	2.1311
O2	1.6171		2.5287	2.5641	0.9677
O3	1.4566	2.5287		2.5846	2.5333
O4	1.5742	2.5641	2.5846		3.0488
H5	2.1311	0.9677	2.5333	3.0488

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.445		O2	S1	O3	110.601
O2	S1	O4	106.916		O3	S1	O4	116.977

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

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

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	1.082
2	O	-0.543
3	O	-0.474
4	O	-0.435
5	H	0.370

	x	y	z	Total
	2.544	-0.233	0.958	2.728
CHELPG
AIM
ESP

	x	y	z
x	4.700	0.353	0.054
y	0.353	4.300	-0.053
z	0.054	-0.053	2.557

<r²>	74.699
(<r²>)^1/2	8.643

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

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

States and conformations

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