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	hartrees
Energy at 0K	-724.262636
Energy at 298.15K	-724.266610
Nuclear repulsion energy	287.973276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3634	141.51
2	A	1483	1426	268.39
3	A	1240	1192	171.57
4	A	1163	1118	78.38
5	A	880	846	246.02
6	A	806	775	159.00
7	A	536	516	35.45
8	A	522	502	17.62
9	A	501	482	28.82
10	A	406	391	26.81
11	A	364	350	0.59
12	A	276	265	73.22

Atom	x (Å)	y (Å)	z (Å)
O1	-1.220	-0.825	0.213
H2	-1.985	-0.234	0.175
S3	0.082	0.005	-0.143
F4	0.413	0.555	1.298
O5	-0.266	1.143	-0.934
O6	1.104	-0.923	-0.476

	O1	H2	S3	F4	O5	O6
O1		0.9682	1.5845	2.3974	2.4688	2.4256
H2	0.9682		2.1055	2.7635	2.4658	3.2317
S3	1.5845	2.1055		1.5780	1.4279	1.4200
F4	2.3974	2.7635	1.5780		2.4060	2.4098
O5	2.4688	2.4658	1.4279	2.4060		2.5205
O6	2.4256	3.2317	1.4200	2.4098	2.5205

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.589	O1	S3	O5	109.971
O1	S3	O6	107.544	H2	O1	S3	108.727
F4	S3	O5	106.234	F4	S3	O6	106.872
O5	S3	O6	124.506

All results from a given calculation for HSO₃F (Fluorosulfonic acid)

using model chemistry: B3PW91/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	O	-0.269
2	H	0.231
3	S	1.009
4	F	-0.201
5	O	-0.398
6	O	-0.373

<r²>	99.041
(<r²>)^1/2	9.952

All results from a given calculation for HSO3F (Fluorosulfonic acid)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for HSO₃F (Fluorosulfonic acid)