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	hartrees
Energy at 0K	-723.938501
Energy at 298.15K	-723.941229
Nuclear repulsion energy	257.256988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3384	99.73
2	A	1175	1130	66.73
3	A	994	957	64.34
4	A	890	856	105.15
5	A	697	670	161.77
6	A	635	611	63.03
7	A	353	340	28.36
8	A	333	321	25.53
9	A	329	317	30.12
10	A	272	262	53.86
11	A	227	218	3.56
12	A	155	149	82.26

Atom	x (Å)	y (Å)	z (Å)
O1	-1.244	-1.084	-0.185
H2	-2.086	-0.560	-0.202
S3	0.122	0.055	-0.139
F4	0.118	0.334	1.606
O5	-0.306	1.443	-0.822
O6	1.436	-0.774	-0.496

	O1	H2	S3	F4	O5	O6
O1		0.9921	1.7793	2.6591	2.7702	2.7158
H2	0.9921		2.2930	2.9871	2.7505	3.5407
S3	1.7793	2.2930		1.7672	1.6052	1.5936
F4	2.6591	2.9871	1.7672		2.7024	2.7169
O5	2.7702	2.7505	1.6052	2.7024		2.8381
O6	2.7158	3.5407	1.5936	2.7169	2.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.141	O1	S3	O5	109.761
O1	S3	O6	107.127	H2	O1	S3	108.285
F4	S3	O5	106.412	F4	S3	O6	107.772
O5	S3	O6	125.053

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

using model chemistry: B3LYP/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	O	-0.583
2	H	0.423
3	S	1.413
4	F	-0.309
5	O	-0.487
6	O	-0.456

	x	y	z	Total
	-2.803	0.045	-0.126	2.806
CHELPG
AIM
ESP

	x	y	z
x	5.437	-0.287	-0.126
y	-0.287	4.988	-0.224
z	-0.126	-0.224	4.080

<r²>	120.393
(<r²>)^1/2	10.972

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

using model chemistry: B3LYP/6-31G

States and conformations

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