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	hartrees
Energy at 0K	-720.612093
Energy at 298.15K	-720.615929
Nuclear repulsion energy	284.752464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3468	3336	77.65
2	A	1470	1414	222.17
3	A	1229	1182	158.25
4	A	1118	1075	65.16
5	A	906	872	300.85
6	A	822	791	100.99
7	A	514	495	37.97
8	A	500	481	28.37
9	A	488	469	38.82
10	A	392	378	32.57
11	A	349	336	0.06
12	A	241	231	123.97

Atom	x (Å)	y (Å)	z (Å)
O1	-1.209	-0.855	0.230
H2	-2.056	-0.331	0.148
S3	0.081	0.016	-0.144
F4	0.463	0.499	1.321
O5	-0.328	1.193	-0.875
O6	1.111	-0.891	-0.572

	O1	H2	S3	F4	O5	O6
O1		0.9990	1.6009	2.4122	2.4883	2.4551
H2	0.9990		2.1847	2.9001	2.5208	3.2954
S3	1.6009	2.1847		1.5889	1.4451	1.4373
F4	2.4122	2.9001	1.5889		2.4350	2.4362
O5	2.4883	2.5208	1.4451	2.4350		2.5507
O6	2.4551	3.2954	1.4373	2.4362	2.5507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.263	O1	S3	O5	109.446
O1	S3	O6	107.696	H2	O1	S3	112.265
F4	S3	O5	106.655	F4	S3	O6	107.123
O5	S3	O6	124.486

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

using model chemistry: B3LYP/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	-0.562
2	H	0.407
3	S	1.258
4	F	-0.257
5	O	-0.440
6	O	-0.406

	x	y	z	Total
	-2.867	0.321	0.856	3.009
CHELPG
AIM
ESP

	x	y	z
x	3.547	-0.344	-0.122
y	-0.344	3.084	-0.146
z	-0.122	-0.146	2.598

<r²>	100.680
(<r²>)^1/2	10.034

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

using model chemistry: B3LYP/3-21G*

States and conformations

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