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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   253  
Energy 298.15K   13  
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   249  
HOMO-LUMO Energies HOMO energies   251  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  224  
Internal Coordinates bond lengths bond angles  224 
Products of moments of inertia moments of inertia  238 
Rotational Constants rotational constants  248 
Point Group  252 
Vibrations Vibrational Frequencies vibrations  259 
Vibrational Intensities  251 
Zero-point energies  259 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   137  
Dipole dipole  155 
Quadrupole quadrupole  150 
Polarizability polarizability  157 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   0  
Conformations   2 x