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

All data (experiment and calculated) in the CCCBDB for C2O4-2 (oxalate anion)

INChI
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2

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   235  
Energy 298.15K   11  
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   231  
HOMO-LUMO Energies HOMO energies   233  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  206  
Internal Coordinates bond lengths bond angles  206 
Products of moments of inertia moments of inertia  222 
Rotational Constants rotational constants  230 
Point Group  234 
Vibrations Vibrational Frequencies vibrations  243 
Vibrational Intensities  235 
Zero-point energies  243 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   139  
Dipole dipole  146 
Quadrupole quadrupole  146 
Polarizability polarizability  147 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x