return to home page

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

All data (experiment and calculated) in the CCCBDB for HSO3 (HOSO2)

INChI
InChI=1S/HO3S/c1-4(2)3/h(H,1,2)

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   257  
Energy 298.15K   8  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   256  
HOMO-LUMO Energies HOMO energies   229  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  231  
Internal Coordinates bond lengths bond angles  231 
Products of moments of inertia moments of inertia  213 
Rotational Constants rotational constants  219 
Point Group  257 
Vibrations Vibrational Frequencies vibrations  217 
Vibrational Intensities  200 
Zero-point energies  217 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   154  
Dipole dipole  154 
Quadrupole quadrupole  151 
Polarizability polarizability  137 
Other results Spin   255  
Number of basis functions   23  
Diagnostics   0  
Conformations   1