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	hartrees
Energy at 0K	-622.728010
Energy at 298.15K	-622.731207
HF Energy	-622.728010
Nuclear repulsion energy	192.070305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4083	3679	205.54
2	A	1464	1319	215.20
3	A	1247	1123	107.45
4	A	1225	1104	103.53
5	A	935	843	181.85
6	A	607	547	56.72
7	A	500	451	29.11
8	A	476	429	27.34
9	A	319	288	112.28

Atom	x (Å)	y (Å)	z (Å)
S1	-0.121	0.067	0.241
O2	1.084	-0.881	-0.100
O3	0.218	1.382	-0.173
O4	-1.297	-0.587	-0.188
H5	1.889	-0.387	-0.168

	S1	O2	O3	O4	H5
S1		1.5702	1.4198	1.4127	2.1008
O2	1.5702		2.4240	2.4001	0.9478
O3	1.4198	2.4240		2.4841	2.4335
O4	1.4127	2.4001	2.4841		3.1926
H5	2.1008	0.9478	2.4335	3.1926

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.644		O2	S1	O3	108.224
O2	S1	O4	107.031		O3	S1	O4	122.570

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

using model chemistry: ROHF/cc-pVTZ

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	1.034
2	O	-0.346
3	O	-0.485
4	O	-0.452
5	H	0.249

	x	y	z	Total
	2.940	-0.381	1.150	3.180
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	71.163
(<r²>)^1/2	8.436

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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