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	hartrees
Energy at 0K	-720.160664
Energy at 298.15K	-720.163844
Nuclear repulsion energy	266.528307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3441	3308	80.07
2	A	1254	1205	81.05
3	A	1117	1074	78.49
4	A	1031	991	85.65
5	A	800	769	188.81
6	A	709	682	58.35
7	A	411	395	34.56
8	A	383	368	16.04
9	A	372	357	42.55
10	A	305	293	70.97
11	A	264	254	7.96
12	A	195	187	82.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.137	-0.672	-0.901
H2	-1.997	-0.200	-0.690
S3	0.082	0.150	-0.022
F4	0.463	-1.120	1.016
O5	-0.614	1.262	0.816
O6	1.315	0.395	-0.928

	O1	H2	S3	F4	O5	O6
O1		1.0040	1.7133	2.5367	2.6390	2.6742
H2	1.0040		2.2117	3.1315	2.5132	3.3734
S3	1.7133	2.2117		1.6832	1.5573	1.5497
F4	2.5367	3.1315	1.6832		2.6218	2.6080
O5	2.6390	2.5132	1.5573	2.6218		2.7417
O6	2.6742	3.3734	1.5497	2.6080	2.7417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	96.633	O1	S3	O5	107.496
O1	S3	O6	109.980	H2	O1	S3	105.999
F4	S3	O5	107.949	F4	S3	O6	107.478
O5	S3	O6	123.878

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

using model chemistry: B3PW91/3-21G

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	-0.605
2	H	0.409
3	S	1.570
4	F	-0.294
5	O	-0.560
6	O	-0.520

	x	y	z	Total
	-2.563	-0.194	-0.226	2.580
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>	112.871
(<r²>)^1/2	10.624

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

using model chemistry: B3PW91/3-21G

States and conformations

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