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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for HSO3F (Fluorosulfonic acid)

Other names
Fluorosulfonic acid; Fluorosulfuric-acid-; Fluorosulphonic-acid-; Fluosulfonic acid; UN 1777; sulfurofluoridic acid;
INChI
InChI=1/FHO3S/c1-5(2,3)4/h(H,2,3,4)

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   202  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  171 
Entropy (298.15K) entropy x169x
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity x169x
Heat Capacity (Cp) Heat capacity x169x
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles  170 
Products of moments of inertia moments of inertia  178 
Rotational Constants rotational constants  183 
Point Group  186 
Vibrations Vibrational Frequencies vibrations x182x
Vibrational Intensities  181 
Zero-point energies x182x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  155 
Quadrupole quadrupole  148 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1