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

All data (experiment and calculated) in the CCCBDB for C2H4N2O2 (Oxalamide)

Other names
Amid kyseliny stavelove; Ethanediamide; Formimidic acid, 1-carbamoyl-; Oxalamide; Oxalic acid diamide; Oxamid; Oxamide; Oxamimidic acid;
INChI
InChI=1/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   204  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x188x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  178 
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity  178 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  162 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  183 
Point Group  183 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  180 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  149 
Quadrupole quadrupole  145 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   1