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	hartrees
Energy at 0K	-624.014318
Energy at 298.15K	-624.017138
HF Energy	-624.014318
Nuclear repulsion energy	185.365364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3629	126.55
2	A	1298	1239	120.03
3	A	1119	1068	94.28
4	A	1094	1044	65.77
5	A	774	738	147.42
6	A	518	494	37.67
7	A	413	394	13.63
8	A	403	384	35.37
9	A	254	243	105.86

Atom	x (Å)	y (Å)	z (Å)
S1	0.088	0.075	-0.292
O2	-1.257	-0.756	0.049
O3	-0.013	1.440	0.206
O4	1.301	-0.786	0.224
H5	-1.655	-0.378	0.847

	S1	O2	O3	O4	H5
S1		1.6172	1.4569	1.5743	2.1310
O2	1.6172		2.5285	2.5645	0.9682
O3	1.4569	2.5285		2.5849	2.5320
O4	1.5743	2.5645	2.5849		3.0490
H5	2.1310	0.9682	2.5320	3.0490

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.391		O2	S1	O3	110.564
O2	S1	O4	106.928		O3	S1	O4	116.977

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

using model chemistry: HSEh1PBE/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	1.069
2	O	-0.538
3	O	-0.469
4	O	-0.430
5	H	0.368

	x	y	z	Total
	2.533	-0.244	0.942	2.714
CHELPG
AIM
ESP

	x	y	z
x	4.721	0.346	0.050
y	0.346	4.304	-0.053
z	0.050	-0.053	2.567

<r²>	74.774
(<r²>)^1/2	8.647

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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