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	hartrees
Energy at 0K	-724.433684
Energy at 298.15K	-724.437628
HF Energy	-724.433684
Nuclear repulsion energy	286.912799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3623	139.46
2	A	1461	1412	262.98
3	A	1219	1178	166.10
4	A	1164	1126	78.92
5	A	859	830	247.48
6	A	788	762	158.37
7	A	530	512	33.98
8	A	515	498	16.00
9	A	496	479	28.94
10	A	403	390	29.03
11	A	359	347	0.57
12	A	279	270	71.21

Atom	x (Å)	y (Å)	z (Å)
O1	-1.264	-0.755	0.176
H2	-2.012	-0.142	0.194
S3	0.076	0.015	-0.141
F4	0.491	0.395	1.322
O5	-0.205	1.239	-0.812
O6	1.016	-0.941	-0.594

	O1	H2	S3	F4	O5	O6
O1		0.9674	1.5777	2.3906	2.4640	2.4141
H2	0.9674		2.1207	2.7974	2.4864	3.2297
S3	1.5777	2.1207		1.5674	1.4237	1.4152
F4	2.3906	2.7974	1.5674		2.3981	2.3942
O5	2.4640	2.4864	1.4237	2.3981		2.5077
O6	2.4141	3.2297	1.4152	2.3942	2.5077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.949	O1	S3	O5	110.256
O1	S3	O6	107.408	H2	O1	S3	110.566
F4	S3	O5	106.499	F4	S3	O6	106.675
O5	S3	O6	124.099

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

using model chemistry: B3LYPultrafine/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	-0.287
2	H	0.235
3	S	1.056
4	F	-0.215
5	O	-0.407
6	O	-0.381

	x	y	z	Total
	-2.712	0.237	0.918	2.873
CHELPG
AIM
ESP

	x	y	z
x	4.424	-0.291	-0.108
y	-0.291	4.236	-0.169
z	-0.108	-0.169	3.782

<r²>	99.814
(<r²>)^1/2	9.991

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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