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	hartrees
Energy at 0K	-723.948084
Energy at 298.15K	-723.951839
Nuclear repulsion energy	283.481808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3622	110.66
2	A	1417	1407	225.13
3	A	1174	1166	150.36
4	A	1128	1120	68.08
5	A	813	808	233.43
6	A	743	737	139.86
7	A	500	497	25.33
8	A	485	482	9.09
9	A	468	465	24.55
10	A	381	378	24.41
11	A	338	335	0.44
12	A	252	251	68.04

Atom	x (Å)	y (Å)	z (Å)
O1	-1.251	-0.805	0.280
H2	-1.999	-0.176	0.228
S3	0.080	-0.000	-0.152
F4	0.475	0.593	1.292
O5	-0.274	1.138	-0.972
O6	1.081	-0.978	-0.485

	O1	H2	S3	F4	O5	O6
O1		0.9784	1.6141	2.4407	2.5095	2.4602
H2	0.9784		2.1202	2.8004	2.4783	3.2609
S3	1.6141	2.1202		1.6105	1.4465	1.4381
F4	2.4407	2.8004	1.6105		2.4461	2.4481
O5	2.5095	2.4783	1.4465	2.4461		2.5585
O6	2.4602	3.2609	1.4381	2.4481	2.5585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.380	O1	S3	O5	110.039
O1	S3	O6	107.276	H2	O1	S3	107.171
F4	S3	O5	106.165	F4	S3	O6	106.702
O5	S3	O6	124.990

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

using model chemistry: PBEPBE/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	-0.255
2	H	0.229
3	S	0.911
4	F	-0.189
5	O	-0.361
6	O	-0.336

	x	y	z	Total
	-2.548	0.272	0.848	2.699
CHELPG
AIM
ESP

	x	y	z
x	4.692	-0.314	-0.132
y	-0.314	4.486	-0.187
z	-0.132	-0.187	4.026

<r²>	101.616
(<r²>)^1/2	10.080

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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