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	hartrees
Energy at 0K	-621.185925
Energy at 298.15K	-621.188639
HF Energy	-621.185925
Nuclear repulsion energy	185.303186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3380	87.31
2	A	1269	1203	76.00
3	A	1097	1040	3.75
4	A	1078	1022	108.07
5	A	785	744	174.46
6	A	510	484	44.92
7	A	428	406	22.92
8	A	395	374	29.66
9	A	181	172	168.59

Atom	x (Å)	y (Å)	z (Å)
S1	0.094	0.094	-0.312
O2	-1.181	-0.844	0.046
O3	-0.132	1.430	0.228
O4	1.332	-0.704	0.241
H5	-1.654	-0.545	0.863

	S1	O2	O3	O4	H5
S1		1.6222	1.4586	1.5733	2.2009
O2	1.6222		2.5107	2.5239	0.9909
O3	1.4586	2.5107		2.5880	2.5731
O4	1.5733	2.5239	2.5880		3.0543
H5	2.2009	0.9909	2.5731	3.0543

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	112.508		O2	S1	O3	109.051
O2	S1	O4	104.332		O3	S1	O4	117.159

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

using model chemistry: wB97X-D/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	1.057
2	O	-0.595
3	O	-0.458
4	O	-0.412
5	H	0.408

	x	y	z	Total
	-2.633	0.037	-0.567	2.694
CHELPG
AIM
ESP

	x	y	z
x	4.115	-0.379	-0.024
y	-0.379	3.650	0.065
z	-0.024	0.065	2.012

<r²>	74.553
(<r²>)^1/2	8.634

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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