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	hartrees
Energy at 0K	-624.096977
Energy at 298.15K	-624.099825
HF Energy	-624.096977
Nuclear repulsion energy	185.981814

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3654	134.62
2	A	1288	1237	133.48
3	A	1089	1046	45.61
4	A	1087	1044	110.03
5	A	749	719	156.61
6	A	518	498	38.51
7	A	418	402	11.74
8	A	408	392	40.10
9	A	269	258	109.40

Atom	x (Å)	y (Å)	z (Å)
S1	0.089	0.074	-0.291
O2	-1.265	-0.740	0.049
O3	0.004	1.437	0.205
O4	1.292	-0.798	0.223
H5	-1.663	-0.365	0.845

	S1	O2	O3	O4	H5
S1		1.6158	1.4531	1.5723	2.1332
O2	1.6158		2.5247	2.5640	0.9660
O3	1.4531	2.5247		2.5794	2.5362
O4	1.5723	2.5640	2.5794		3.0507
H5	2.1332	0.9660	2.5362	3.0507

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	108.812		O2	S1	O3	110.595
O2	S1	O4	107.066		O3	S1	O4	116.929

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

using model chemistry: HSEh1PBE/6-311G**

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	1.001
2	O	-0.445
3	O	-0.451
4	O	-0.409
5	H	0.305

	x	y	z	Total
	2.618	0.009	1.175	2.870
CHELPG
AIM
ESP

	x	y	z
x	4.768	0.388	0.061
y	0.388	4.499	-0.042
z	0.061	-0.042	2.526

<r²>	74.800
(<r²>)^1/2	8.649

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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