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	hartrees
Energy at 0K	-82.531957
Energy at 298.15K	-82.534564
Nuclear repulsion energy	98.974656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3533	3443	108.32
2	A	1154	1124	54.89
3	A	920	897	73.73
4	A	829	808	111.13
5	A	642	625	156.87
6	A	598	583	75.48
7	A	327	319	21.73
8	A	314	306	28.43
9	A	306	298	26.12
10	A	274	267	70.84
11	A	226	220	4.27
12	A	157	153	54.02

Atom	x (Å)	y (Å)	z (Å)
O1	1.307	-0.992	0.132
H2	2.053	-0.404	0.426
S3	-0.221	-0.044	0.142
F4	0.231	1.065	-1.228
O5	-0.320	0.897	1.458
O6	-1.378	-1.035	-0.371

	O1	H2	S3	F4	O5	O6
O1		0.9939	1.7980	2.6904	2.8239	2.7320
H2	0.9939		2.3197	2.8660	2.8971	3.5783
S3	1.7980	2.3197		1.8194	1.6207	1.6075
F4	2.6904	2.8660	1.8194		2.7470	2.7805
O5	2.8239	2.8971	1.6207	2.7470		2.8626
O6	2.7320	3.5783	1.6075	2.7805	2.8626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	96.099	O1	S3	O5	111.279
O1	S3	O6	106.555	H2	O1	S3	108.939
F4	S3	O5	105.831	F4	S3	O6	108.304
O5	S3	O6	124.932

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

using model chemistry: B3LYP/CEP-121G

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	-0.486
2	H	0.401
3	S	1.061
4	F	-0.306
5	O	-0.348
6	O	-0.323

	x	y	z	Total
	2.636	0.042	1.003	2.821
CHELPG
AIM
ESP

	x	y	z
x	6.032	0.216	0.078
y	0.216	5.470	0.533
z	0.078	0.533	5.277

<r²>	99.708
(<r²>)^1/2	9.985

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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