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

All data (experiment and calculated) in the CCCBDB for C2H2O4 (Oxalic Acid)

Other names
Ethanedioic acid; Oxiric acid; Acide oxalique; Acido ossalico; NCI-C55209; Ethane-1,2-dioic acid; oxalic acid;
INChI
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)

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   162  
Energy 298.15K   5  
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   161  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles x160x
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  157 
Point Group  162 
Vibrations Vibrational Frequencies vibrations  157 
Vibrational Intensities  155 
Zero-point energies  157 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   124  
Dipole dipole  124 
Quadrupole quadrupole  123 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   1