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	hartrees
Energy at 0K	-335.962597
Energy at 298.15K	-335.965287
Nuclear repulsion energy	151.217650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3581	3442	117.72
2	A	1160	1115	62.42
3	A	976	938	63.35
4	A	875	842	115.09
5	A	658	633	178.71
6	A	609	585	92.30
7	A	348	335	24.72
8	A	330	317	32.18
9	A	322	310	27.90
10	A	274	263	49.17
11	A	246	237	4.49
12	A	157	151	84.24

Atom	x (Å)	y (Å)	z (Å)
O1	-1.060	-1.072	-0.597
H2	-1.935	-0.609	-0.669
S3	0.207	0.070	-0.134
F4	-0.394	0.349	1.533
O5	0.032	1.464	-0.901
O6	1.557	-0.762	-0.042

	O1	H2	S3	F4	O5	O6
O1		0.9926	1.7676	2.6457	2.7777	2.6934
H2	0.9926		2.3099	2.8533	2.8670	3.5515
S3	1.7676	2.3099		1.7939	1.5998	1.5889
F4	2.6457	2.8533	1.7939		2.7101	2.7428
O5	2.7777	2.8670	1.5998	2.7101		2.8316
O6	2.6934	3.5515	1.5889	2.7428	2.8316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	95.946	O1	S3	O5	111.050
O1	S3	O6	106.604	H2	O1	S3	110.449
F4	S3	O5	105.843	F4	S3	O6	108.192
O5	S3	O6	125.243

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

using model chemistry: B3LYP/LANL2DZ

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	-0.534
2	H	0.424
3	S	1.357
4	F	-0.334
5	O	-0.467
6	O	-0.445

	x	y	z	Total
	-2.728	-0.085	-0.963	2.894
CHELPG
AIM
ESP

	x	y	z
x	5.557	-0.271	0.137
y	-0.271	5.283	-0.310
z	0.137	-0.310	4.234

<r²>	120.017
(<r²>)^1/2	10.955

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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