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	hartrees
Energy at 0K	-624.348308
Energy at 298.15K	-624.351091
HF Energy	-624.348308
Nuclear repulsion energy	183.817943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3613	128.86
2	A	1253	1205	104.22
3	A	1096	1053	87.40
4	A	1070	1028	58.65
5	A	763	733	138.85
6	A	497	477	36.63
7	A	402	386	12.89
8	A	395	379	34.47
9	A	253	243	92.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.088	0.073	-0.294
O2	-1.270	-0.747	0.051
O3	0.002	1.445	0.206
O4	1.299	-0.799	0.225
H5	-1.656	-0.356	0.849

	S1	O2	O3	O4	H5
S1		1.6233	1.4628	1.5796	2.1294
O2	1.6233		2.5386	2.5749	0.9690
O3	1.4628	2.5386		2.5916	2.5312
O4	1.5796	2.5749	2.5916		3.0526
H5	2.1294	0.9690	2.5312	3.0526

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S1	O2	H5	107.774		O2	S1	O3	110.584
O2	S1	O4	107.007		O3	S1	O4	116.773

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

using model chemistry: B1B95/cc-pVDZ

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	0.884
2	O	-0.312
3	O	-0.401
4	O	-0.368
5	H	0.198

	x	y	z	Total
	2.377	-0.188	0.983	2.579
CHELPG
AIM
ESP

	x	y	z
x	4.719	0.376	0.044
y	0.376	4.290	-0.044
z	0.044	-0.044	2.281

<r²>	75.614
(<r²>)^1/2	8.696

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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