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	hartrees
Energy at 0K	-622.563879
Energy at 298.15K	-622.566740
HF Energy	-622.563879
Nuclear repulsion energy	184.855872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4066	3475	162.11
2	A	1332	1138	224.81
3	A	1227	1049	32.03
4	A	917	783	245.68
5	A	755	646	52.85
6	A	497	425	70.64
7	A	484	413	123.34
8	A	363	311	15.53
9	A	302	258	51.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.079	0.093	-0.389
O2	-1.244	-0.661	0.093
O3	0.086	1.360	0.295
O4	1.194	-0.847	0.276
H5	-1.553	-0.292	0.915

	S1	O2	O3	O4	H5
S1		1.5968	1.4400	1.6029	2.1240
O2	1.5968		2.4278	2.4516	0.9527
O3	1.4400	2.4278		2.4690	2.4082
O4	1.6029	2.4516	2.4690		2.8744
H5	2.1240	0.9527	2.4082	2.8744

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	110.263		O2	S1	O3	106.041
O2	S1	O4	100.028		O3	S1	O4	108.347

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

using model chemistry: ROHF/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	1.315
2	O	-0.659
3	O	-0.691
4	O	-0.347
5	H	0.381

	x	y	z	Total
	-1.177	-1.028	-0.071	1.564
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>	73.663
(<r²>)^1/2	8.583

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

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

States and conformations

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