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	hartrees
Energy at 0K	-724.155255
Energy at 298.15K	-724.159165
Nuclear repulsion energy	286.364828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3637	145.11
2	A	1488	1416	274.90
3	A	1242	1181	186.45
4	A	1167	1111	87.89
5	A	896	853	278.22
6	A	831	791	120.40
7	A	529	503	38.76
8	A	514	489	25.26
9	A	493	469	32.46
10	A	396	377	35.19
11	A	351	334	0.39
12	A	268	255	84.68

Atom	x (Å)	y (Å)	z (Å)
O1	-1.182	-0.866	0.291
H2	-1.977	-0.320	0.207
S3	0.080	0.003	-0.147
F4	0.430	0.631	1.268
O5	-0.352	1.092	-0.977
O6	1.137	-0.901	-0.474

	O1	H2	S3	F4	O5	O6
O1		0.9693	1.5937	2.4075	2.4760	2.4417
H2	0.9693		2.1127	2.7977	2.4564	3.2403
S3	1.5937	2.1127		1.5876	1.4362	1.4279
F4	2.4075	2.7977	1.5876		2.4217	2.4254
O5	2.4760	2.4564	1.4362	2.4217		2.5379
O6	2.4417	3.2403	1.4279	2.4254	2.5379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.356	O1	S3	O5	109.503
O1	S3	O6	107.694	H2	O1	S3	108.575
F4	S3	O5	106.319	F4	S3	O6	106.967
O5	S3	O6	124.776

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

using model chemistry: mPW1PW91/6-31G**

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	-0.521
2	H	0.381
3	S	1.335
4	F	-0.283
5	O	-0.475
6	O	-0.439

	x	y	z	Total
	-2.738	0.218	0.972	2.914
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	99.880
(<r²>)^1/2	9.994

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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