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	hartrees
Energy at 0K	-723.801017
Energy at 298.15K	-723.804910
Nuclear repulsion energy	286.079083

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3559	137.80
2	A	1490	1417	273.36
3	A	1241	1180	181.58
4	A	1191	1132	94.62
5	A	894	850	272.72
6	A	829	788	119.47
7	A	527	501	38.21
8	A	512	487	25.52
9	A	491	467	32.09
10	A	398	379	36.74
11	A	351	334	0.88
12	A	265	252	83.60

Atom	x (Å)	y (Å)	z (Å)
O1	-1.193	-0.865	0.258
H2	-1.985	-0.302	0.192
S3	0.085	0.003	-0.146
F4	0.400	0.628	1.281
O5	-0.321	1.097	-0.984
O6	1.144	-0.907	-0.447

	O1	H2	S3	F4	O5	O6
O1		0.9739	1.5967	2.4110	2.4807	2.4415
H2	0.9739		2.1189	2.7816	2.4714	3.2502
S3	1.5967	2.1189		1.5891	1.4369	1.4286
F4	2.4110	2.7816	1.5891		2.4223	2.4284
O5	2.4807	2.4714	1.4369	2.4223		2.5400
O6	2.4415	3.2502	1.4286	2.4284	2.5400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.365	O1	S3	O5	109.607
O1	S3	O6	107.486	H2	O1	S3	108.602
F4	S3	O5	106.247	F4	S3	O6	107.044
O5	S3	O6	124.855

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

using model chemistry: HSEh1PBE/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	-0.604
2	H	0.473
3	S	1.312
4	F	-0.280
5	O	-0.467
6	O	-0.433

	x	y	z	Total
	-2.749	0.273	0.952	2.922
CHELPG
AIM
ESP

	x	y	z
x	4.011	-0.312	-0.085
y	-0.312	3.718	-0.181
z	-0.085	-0.181	3.318

<r²>	100.066
(<r²>)^1/2	10.003

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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