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

All data (experiment and calculated) in the CCCBDB for PO4-3 (phosphate)

INChI
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3

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   192  
Energy 298.15K   174  
Atomization Enthalpy 298.15K  142 
Atomization Enthalpy 0K  142 
Entropy (298.15K) entropy  171 
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity  171 
Heat Capacity (Cp) Heat capacity  171 
Nuclear Repulsion Energy   188  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  187  
Internal Coordinates bond lengths bond angles  187 
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  187 
Point Group  189 
Vibrations Vibrational Frequencies vibrations  186 
Vibrational Intensities  184 
Zero-point energies  186 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   108  
Dipole dipole  113 
Quadrupole quadrupole  113 
Polarizability polarizability  114 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1