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

All data (experiment and calculated) in the CCCBDB for HSO4- (bisulfate anion)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   326  
Energy 298.15K   10  
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   327  
HOMO-LUMO Energies HOMO energies   296  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  327  
Internal Coordinates bond lengths bond angles  327 
Products of moments of inertia moments of inertia  319 
Rotational Constants rotational constants  327 
Point Group  328 
Vibrations Vibrational Frequencies vibrations  326 
Vibrational Intensities  299 
Zero-point energies  326 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   195  
Dipole dipole  255 
Quadrupole quadrupole  229 
Polarizability polarizability  195 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1