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	hartrees
Energy at 0K	-720.521567
Energy at 298.15K	-720.525527
HF Energy	-720.521567
Nuclear repulsion energy	287.177998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3607	3419	120.59
2	A	1512	1433	258.15
3	A	1267	1201	184.11
4	A	1126	1067	61.63
5	A	948	899	346.44
6	A	869	824	105.65
7	A	538	510	47.95
8	A	524	497	38.77
9	A	508	481	40.04
10	A	406	385	33.10
11	A	366	347	0.08
12	A	251	238	139.80

Atom	x (Å)	y (Å)	z (Å)
O1	-1.216	-0.782	0.374
H2	-2.053	-0.271	0.221
S3	0.090	-0.024	-0.140
F4	0.392	0.832	1.161
O5	-0.286	0.913	-1.160
O6	1.138	-0.986	-0.269

	O1	H2	S3	F4	O5	O6
O1		0.9923	1.5953	2.4102	2.4681	2.4486
H2	0.9923		2.1872	2.8422	2.5357	3.3061
S3	1.5953	2.1872		1.5861	1.4356	1.4279
F4	2.4102	2.8422	1.5861		2.4191	2.4306
O5	2.4681	2.5357	1.4356	2.4191		2.5350
O6	2.4486	3.3061	1.4279	2.4306	2.5350

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.507	O1	S3	O5	108.925
O1	S3	O6	108.056	H2	O1	S3	113.339
F4	S3	O5	106.263	F4	S3	O6	107.387
O5	S3	O6	124.577

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

using model chemistry: wB97X-D/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	-0.592
2	H	0.430
3	S	1.313
4	F	-0.270
5	O	-0.458
6	O	-0.423

	x	y	z	Total
	-3.017	0.339	0.895	3.165
CHELPG
AIM
ESP

	x	y	z
x	3.332	-0.346	-0.091
y	-0.346	2.934	-0.155
z	-0.091	-0.155	2.503

<r²>	99.330
(<r²>)^1/2	9.966

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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