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	hartrees
Energy at 0K	-724.221066
Energy at 298.15K	-724.224889
Nuclear repulsion energy	282.663174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3626	142.82
2	A	1415	1356	253.90
3	A	1180	1131	185.54
4	A	1178	1129	61.11
5	A	850	815	216.67
6	A	780	748	152.13
7	A	503	482	34.02
8	A	491	471	19.05
9	A	466	447	28.19
10	A	388	372	37.55
11	A	334	320	0.69
12	A	273	261	54.71

Atom	x (Å)	y (Å)	z (Å)
O1	-1.173	-0.931	0.205
H2	-1.973	-0.384	0.171
S3	0.083	0.013	-0.153
F4	0.377	0.569	1.336
O5	-0.362	1.162	-0.926
O6	1.191	-0.849	-0.499

	O1	H2	S3	F4	O5	O6
O1		0.9702	1.6120	2.4362	2.5137	2.4681
H2	0.9702		2.1193	2.7916	2.4877	3.2677
S3	1.6120	2.1193		1.6166	1.4542	1.4457
F4	2.4362	2.7916	1.6166		2.4528	2.4578
O5	2.5137	2.4877	1.4542	2.4528		2.5759
O6	2.4681	3.2677	1.4457	2.4578	2.5759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.975	O1	S3	O5	110.027
O1	S3	O6	107.516	H2	O1	S3	107.710
F4	S3	O5	105.896	F4	S3	O6	106.620
O5	S3	O6	125.314

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.539
2	H	0.172
3	S	2.171
4	F	-0.482
5	O	-0.673
6	O	-0.649

	x	y	z	Total
	-2.661	-0.080	0.744	2.764
CHELPG
AIM
ESP

	x	y	z
x	5.210	-0.251	-0.088
y	-0.251	4.998	-0.155
z	-0.088	-0.155	4.624

<r²>	102.414
(<r²>)^1/2	10.120

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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