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	hartrees
Energy at 0K	-723.756840
Energy at 298.15K	-723.760746
HF Energy	-723.756840
Nuclear repulsion energy	286.267334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3749	3563	139.20
2	A	1493	1419	274.78
3	A	1244	1183	181.96
4	A	1191	1132	95.63
5	A	898	854	272.84
6	A	833	792	119.26
7	A	528	502	38.87
8	A	514	489	26.46
9	A	493	468	32.01
10	A	400	380	37.41
11	A	352	335	0.89
12	A	268	254	82.62

Atom	x (Å)	y (Å)	z (Å)
O1	-1.186	-0.876	0.246
H2	-1.981	-0.317	0.185
S3	0.085	0.005	-0.145
F4	0.390	0.618	1.287
O5	-0.327	1.104	-0.973
O6	1.152	-0.893	-0.453

	O1	H2	S3	F4	O5	O6
O1		0.9738	1.5954	2.4086	2.4788	2.4406
H2	0.9738		2.1170	2.7768	2.4690	3.2491
S3	1.5954	2.1170		1.5873	1.4364	1.4281
F4	2.4086	2.7768	1.5873		2.4204	2.4265
O5	2.4788	2.4690	1.4364	2.4204		2.5391
O6	2.4406	3.2491	1.4281	2.4265	2.5391

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.364	O1	S3	O5	109.580
O1	S3	O6	107.518	H2	O1	S3	108.538
F4	S3	O5	106.248	F4	S3	O6	107.045
O5	S3	O6	124.851

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

using model chemistry: PBE1PBE/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	-0.606
2	H	0.474
3	S	1.318
4	F	-0.280
5	O	-0.470
6	O	-0.435

	x	y	z	Total
	-2.753	0.245	0.964	2.927
CHELPG
AIM
ESP

	x	y	z
x	4.003	-0.309	-0.084
y	-0.309	3.707	-0.178
z	-0.084	-0.178	3.303

<r²>	99.955
(<r²>)^1/2	9.998

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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