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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   186  
Energy 298.15K   173  
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   177  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  152 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  171 
Point Group  171 
Vibrations Vibrational Frequencies vibrations x173x
Vibrational Intensities  173 
Zero-point energies x173x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  147 
Quadrupole quadrupole  145 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1