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

All data (experiment and calculated) in the CCCBDB for SO4-2 (sulfate)

Other names
sulfate anion; sulfate;

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   203  
Energy 298.15K   175  
Atomization Enthalpy 298.15K  143 
Atomization Enthalpy 0K  143 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles  194 
Products of moments of inertia moments of inertia  189 
Rotational Constants rotational constants  195 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  193 
Vibrational Intensities  191 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   105  
Dipole dipole  117 
Quadrupole quadrupole  115 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1