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	hartrees
Energy at 0K	-724.226734
Energy at 298.15K	-724.230782
Nuclear repulsion energy	290.565776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3653	142.77
2	A	1519	1450	247.60
3	A	1271	1213	161.96
4	A	1170	1117	82.02
5	A	917	875	234.24
6	A	842	804	123.33
7	A	550	525	35.54
8	A	537	512	20.02
9	A	512	489	26.04
10	A	419	400	30.35
11	A	370	354	0.29
12	A	290	277	72.69

Atom	x (Å)	y (Å)	z (Å)
O1	-1.179	-0.862	0.198
H2	-1.964	-0.300	0.176
S3	0.078	0.016	-0.141
F4	0.432	0.487	1.300
O5	-0.324	1.175	-0.852
O6	1.108	-0.856	-0.549

	O1	H2	S3	F4	O5	O6
O1		0.9659	1.5706	2.3728	2.4464	2.4060
H2	0.9659		2.0908	2.7612	2.4340	3.2053
S3	1.5706	2.0908		1.5569	1.4178	1.4104
F4	2.3728	2.7612	1.5569		2.3824	2.3840
O5	2.4464	2.4340	1.4178	2.3824		2.5038
O6	2.4060	3.2053	1.4104	2.3840	2.5038

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	98.699	O1	S3	O5	109.791
O1	S3	O6	107.510	H2	O1	S3	108.674
F4	S3	O5	106.341	F4	S3	O6	106.818
O5	S3	O6	124.579

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.310
2	H	0.363
3	S	0.543
4	F	-0.064
5	O	-0.282
6	O	-0.249

	x	y	z	Total
	-2.644	0.095	1.127	2.875
CHELPG
AIM
ESP

	x	y	z
x	4.231	-0.219	-0.110
y	-0.219	3.963	-0.111
z	-0.110	-0.111	3.597

<r²>	97.144
(<r²>)^1/2	9.856

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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