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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   413  
Energy 298.15K   8  
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 x0x
Nuclear Repulsion Energy   410  
HOMO-LUMO Energies HOMO energies   409  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  409  
Internal Coordinates bond lengths bond angles x409x
Products of moments of inertia moments of inertia  394 
Rotational Constants rotational constants  402 
Point Group  411 
Vibrations Vibrational Frequencies vibrations  401 
Vibrational Intensities  399 
Zero-point energies  401 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   294  
Dipole dipole  350 
Quadrupole quadrupole  322 
Polarizability polarizability  289 
Other results Spin   0  
Number of basis functions   48  
Diagnostics   0  
Conformations   1