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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   220  
Energy 298.15K   195  
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   201  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles  176 
Products of moments of inertia moments of inertia  193 
Rotational Constants rotational constants  198 
Point Group  199 
Vibrations Vibrational Frequencies vibrations  195 
Vibrational Intensities  193 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  159 
Quadrupole quadrupole  153 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   4  
Conformations   1