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	hartrees
Energy at 0K	-724.130231
Energy at 298.15K	-724.134230
Nuclear repulsion energy	289.579727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3652	136.32
2	A	1505	1447	240.34
3	A	1256	1208	158.10
4	A	1163	1118	78.88
5	A	898	863	234.34
6	A	824	792	121.26
7	A	542	521	33.33
8	A	529	508	17.42
9	A	505	486	25.26
10	A	412	396	29.29
11	A	365	351	0.27
12	A	283	272	73.14

Atom	x (Å)	y (Å)	z (Å)
O1	-1.192	-0.848	0.223
H2	-1.972	-0.276	0.188
S3	0.077	0.014	-0.143
F4	0.454	0.499	1.295
O5	-0.320	1.173	-0.864
O6	1.094	-0.879	-0.553

	O1	H2	S3	F4	O5	O6
O1		0.9679	1.5775	2.3826	2.4548	2.4142
H2	0.9679		2.0958	2.7771	2.4361	3.2112
S3	1.5775	2.0958		1.5641	1.4213	1.4137
F4	2.3826	2.7771	1.5641		2.3910	2.3921
O5	2.4548	2.4361	1.4213	2.3910		2.5108
O6	2.4142	3.2112	1.4137	2.3921	2.5108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.643	O1	S3	O5	109.777
O1	S3	O6	107.498	H2	O1	S3	108.463
F4	S3	O5	106.336	F4	S3	O6	106.789
O5	S3	O6	124.661

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.309
2	H	0.361
3	S	0.536
4	F	-0.065
5	O	-0.278
6	O	-0.245

	x	y	z	Total
	-2.610	0.141	1.096	2.834
CHELPG
AIM
ESP

	x	y	z
x	4.273	-0.220	-0.113
y	-0.220	4.007	-0.118
z	-0.113	-0.118	3.643

<r²>	97.679
(<r²>)^1/2	9.883

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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