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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   262  
Energy 298.15K   7  
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   261  
HOMO-LUMO Energies HOMO energies   234  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  236  
Internal Coordinates bond lengths bond angles  236 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  224 
Point Group  262 
Vibrations Vibrational Frequencies vibrations  224 
Vibrational Intensities  207 
Zero-point energies  224 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   163  
Dipole dipole  163 
Quadrupole quadrupole  163 
Polarizability polarizability  146 
Other results Spin   260  
Number of basis functions   22  
Diagnostics   0  
Conformations   1