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	hartrees
Energy at 0K	-724.320573
Energy at 298.15K	-724.324620
HF Energy	-724.320573
Nuclear repulsion energy	289.381765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3665	150.36
2	A	1503	1437	286.30
3	A	1259	1204	185.56
4	A	1173	1122	78.33
5	A	904	864	251.49
6	A	829	793	168.30
7	A	550	525	40.08
8	A	536	513	21.08
9	A	513	490	29.59
10	A	414	396	27.19
11	A	372	356	0.49
12	A	286	273	75.82

Atom	x (Å)	y (Å)	z (Å)
O1	-1.232	-0.818	0.187
H2	-1.980	-0.208	0.152
S3	0.082	0.005	-0.145
F4	0.405	0.528	1.312
O5	-0.242	1.163	-0.914
O6	1.102	-0.924	-0.479

	O1	H2	S3	F4	O5	O6
O1		0.9659	1.5852	2.3989	2.4728	2.4289
H2	0.9659		2.0943	2.7526	2.4571	3.2263
S3	1.5852	2.0943		1.5812	1.4275	1.4196
F4	2.3989	2.7526	1.5812		2.4042	2.4088
O5	2.4728	2.4571	1.4275	2.4042		2.5203
O6	2.4289	3.2263	1.4196	2.4088	2.5203

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.507	O1	S3	O5	110.217
O1	S3	O6	107.739	H2	O1	S3	107.879
F4	S3	O5	105.972	F4	S3	O6	106.654
O5	S3	O6	124.556

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.266
2	H	0.227
3	S	1.024
4	F	-0.198
5	O	-0.407
6	O	-0.380

	x	y	z	Total
	-2.763	0.141	1.024	2.950
CHELPG
AIM
ESP

	x	y	z
x	4.299	-0.291	-0.101
y	-0.291	4.144	-0.159
z	-0.101	-0.159	3.695

<r²>	98.270
(<r²>)^1/2	9.913

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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