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

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

INChI
InChI=1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-1

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   4  
Energy 298.15K   0  
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   4  
HOMO-LUMO Energies HOMO energies   0  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  4  
Internal Coordinates bond lengths bond angles  4 
Products of moments of inertia moments of inertia  4 
Rotational Constants rotational constants  4 
Point Group  5 
Vibrations Vibrational Frequencies vibrations  4 
Vibrational Intensities  4 
Zero-point energies  4 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   1  
Dipole dipole  3 
Quadrupole quadrupole  3 
Polarizability polarizability  3 
Other results Spin   0  
Number of basis functions   1  
Diagnostics   0  
Conformations   1