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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   201  
Energy 298.15K   175  
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   197  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  196  
Internal Coordinates bond lengths bond angles  196 
Products of moments of inertia moments of inertia  190 
Rotational Constants rotational constants  196 
Point Group  198 
Vibrations Vibrational Frequencies vibrations  194 
Vibrational Intensities  192 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   106  
Dipole dipole  118 
Quadrupole quadrupole  116 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1