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	hartrees
Energy at 0K	-723.760950
Energy at 298.15K	-723.763741
Nuclear repulsion energy	258.437489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3403	111.66
2	A	1182	1132	73.53
3	A	1019	976	69.47
4	A	911	872	112.05
5	A	710	680	171.44
6	A	650	623	65.38
7	A	359	344	30.19
8	A	338	324	21.97
9	A	336	322	35.54
10	A	276	264	58.49
11	A	229	220	3.18
12	A	161	154	84.83

Atom	x (Å)	y (Å)	z (Å)
O1	-1.216	-1.109	-0.135
H2	-2.069	-0.608	-0.171
S3	0.118	0.052	-0.142
F4	0.134	0.379	1.588
O5	-0.350	1.407	-0.851
O6	1.438	-0.752	-0.495

	O1	H2	S3	F4	O5	O6
O1		0.9899	1.7681	2.6463	2.7547	2.7023
H2	0.9899		2.2845	2.9871	2.7343	3.5255
S3	1.7681	2.2845		1.7612	1.5982	1.5863
F4	2.6463	2.9871	1.7612		2.6904	2.7055
O5	2.7547	2.7343	1.5982	2.6904		2.8261
O6	2.7023	3.5255	1.5863	2.7055	2.8261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	S3	F4	97.149	O1	S3	O5	109.730
O1	S3	O6	107.208	H2	O1	S3	108.539
F4	S3	O5	106.328	F4	S3	O6	107.731
O5	S3	O6	125.106

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

using model chemistry: B3PW91/6-31G

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	-0.602
2	H	0.436
3	S	1.443
4	F	-0.314
5	O	-0.498
6	O	-0.465

	x	y	z	Total
	-2.848	-0.026	-0.116	2.851
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	119.478
(<r²>)^1/2	10.931

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

using model chemistry: B3PW91/6-31G

States and conformations

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