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

All data (experiment and calculated) in the CCCBDB for C2H6N2O (Urea, methyl-)

Other names
1-Methylurea; Methylmocovina; Methylurea; Monomethylurea; N-Methylurea; Urea, methyl-;
INChI
InChI=1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)

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   203  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  173 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  163 
Heat Capacity (Cp) Heat capacity x163x
Nuclear Repulsion Energy   194  
HOMO-LUMO Energies HOMO energies   187  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles  168 
Products of moments of inertia moments of inertia  184 
Rotational Constants rotational constants  188 
Point Group  188 
Vibrations Vibrational Frequencies vibrations x188x
Vibrational Intensities  188 
Zero-point energies x188x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   156  
Dipole dipole  158 
Quadrupole quadrupole  154 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1