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	hartrees
Energy at 0K	-616.634710
Energy at 298.15K	-616.636332
HF Energy	-616.634710
Nuclear repulsion energy	163.513977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3126	44.55
2	A	1169	1081	21.33
3	A	802	742	2.03
4	A	590	546	27.44
5	A	546	505	14.70
6	A	346	320	38.29
7	A	255	236	6.73
8	A	236	218	23.19
9	A	208	192	4.21

Atom	x (Å)	y (Å)	z (Å)
S1	-0.162	0.105	0.427
O2	1.156	-1.147	-0.119
O3	0.492	1.469	-0.295
O4	-1.545	-0.476	-0.362
H5	1.770	-0.446	-0.625

	S1	O2	O3	O4	H5
S1		1.8980	1.6767	1.6955	2.2675
O2	1.8980		2.7051	2.7944	1.0599
O3	1.6767	2.7051		2.8179	2.3261
O4	1.6955	2.7944	2.8179		3.3258
H5	2.2675	1.0599	2.3261	3.3258

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	95.931		O2	S1	O3	98.161
O2	S1	O4	101.941		O3	S1	O4	113.360

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

using model chemistry: BLYP/STO-3G

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	0.560
2	O	-0.236
3	O	-0.246
4	O	-0.210
5	H	0.131

	x	y	z	Total
	0.582	0.340	0.657	0.941
CHELPG
AIM
ESP

	x	y	z
x	4.315	0.388	-0.171
y	0.388	3.428	-0.080
z	-0.171	-0.080	1.125

<r²>	86.741
(<r²>)^1/2	9.314

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

using model chemistry: BLYP/STO-3G

States and conformations

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