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Experimental data for HSO3F (Fluorosulfonic acid)

22 02 02 11 45
Other names
Fluorosulfonic acid; Fluorosulfuric-acid-; Fluorosulphonic-acid-; Fluosulfonic acid; sulfurofluoridic acid;
INChI INChIKey SMILES IUPAC name
InChI=1S/FHO3S/c1-5(2,3)4/h(H,2,3,4) UQSQSQZYBQSBJZ-UHFFFAOYSA-N FS(=O)(O)=O sulfurofluoridic acid
State Conformation
1A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -753.12 8.40 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation   8.40 kJ mol-1 JANAF
Entropy (298.15K) entropy 297.27   J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 15.01   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 75.22   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A 3602   1998Var:121      
2 A 1486   1998Var:121      
3 A 1243   1998Var:121      
4 A 1150   1998Var:121      
5 A 896   1998Var:121      
6 A 823   1998Var:121      
7 A 562   1998Var:121      
8 A 551   1998Var:121      
9 A 518   1998Var:121      
10 A 409   1998Var:121      
11 A 390   1998Var:121      
12 A 266   1979HUB/HER      

vibrational zero-point energy: 5948.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HSO3F (Fluorosulfonic acid).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for HSO3F (Fluorosulfonic acid).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Fluorosulfonic acid

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for HSO3F (Fluorosulfonic acid).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-O 1
O-F 1
O-S 1
O=S 2

Connectivity
Atom 1 Atom 2
O1 H2
O1 S3
S3 F4
S3 O5
S3 O6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A C1 True           C1 3 5
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for HSO3F (Fluorosulfonic acid).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A C1 True       C1 3 5

Calculated electric quadrupole moments for HSO3F (Fluorosulfonic acid).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
1998Var:121 Varetti. A far infrared and theoretical ab initio vibrational study of fluorosulfonic acid as monomer and cyclic dimer. J. Mol. Struct. (Theochem). Vol. 429. pgs. 121-130. 10.1016/S0166-1280(97)00347-3
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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