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	hartrees
Energy at 0K	-724.192566
Energy at 298.15K	-724.196458
Nuclear repulsion energy	286.487803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3629	140.60
2	A	1487	1420	268.13
3	A	1241	1185	183.69
4	A	1154	1101	87.50
5	A	897	856	279.21
6	A	832	794	117.04
7	A	525	502	37.83
8	A	511	488	24.52
9	A	489	467	32.41
10	A	394	376	35.37
11	A	348	333	0.49
12	A	264	252	83.40

Atom	x (Å)	y (Å)	z (Å)
O1	-1.175	-0.874	0.290
H2	-1.974	-0.329	0.214
S3	0.080	0.004	-0.147
F4	0.426	0.632	1.269
O5	-0.359	1.090	-0.975
O6	1.141	-0.894	-0.475

	O1	H2	S3	F4	O5	O6
O1		0.9701	1.5927	2.4063	2.4748	2.4391
H2	0.9701		2.1120	2.7919	2.4566	3.2398
S3	1.5927	2.1120		1.5869	1.4357	1.4274
F4	2.4063	2.7919	1.5869		2.4212	2.4247
O5	2.4748	2.4566	1.4357	2.4212		2.5375
O6	2.4391	3.2398	1.4274	2.4247	2.5375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.364	O1	S3	O5	109.500
O1	S3	O6	107.601	H2	O1	S3	108.542
F4	S3	O5	106.351	F4	S3	O6	106.982
O5	S3	O6	124.814

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

using model chemistry: B1B95/6-31G**

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	-0.510
2	H	0.378
3	S	1.298
4	F	-0.277
5	O	-0.462
6	O	-0.427

	x	y	z	Total
	-2.717	0.205	0.961	2.889
CHELPG
AIM
ESP

	x	y	z
x	4.021	-0.316	-0.089
y	-0.316	3.703	-0.177
z	-0.089	-0.177	3.321

<r²>	99.757
(<r²>)^1/2	9.988

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

using model chemistry: B1B95/6-31G**

States and conformations

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