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

All data (experiment and calculated) in the CCCBDB for NH2CONH2 (Urea)

Other names
Alphadrate; Aqua Care; Aquacare HP; Aquadrate; Benural 70; B-I-K; Calmurid; Carbaderm; Carbamide; Carbamide resin; Carbamimidic acid; Carbonyl Diamine; Carbonyldiamide; component of Artra Ashy Skin Cream; Isourea; Keratinamin; Mocovina; NCI-C02119; Pastaron; Prespersion, 75 urea; Pseudourea; Supercel 3000; Ureaphil; Urevert; Urea; Varioform ii; Ultra Mide; UR; Urepearl; Urea-13C; Ureophil;
INChI
InChI=1/CH4N2O/c2-1(3)4/h(H4,2,3,4)

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 x    
Energy 0K   912  
Energy 298.15K   225  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K x203x
Entropy (298.15K) entropy x171x
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity x171x
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   866  
HOMO-LUMO Energies HOMO energies   779  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x816  
Internal Coordinates bond lengths bond angles x816x
Products of moments of inertia moments of inertia x819x
Rotational Constants rotational constants x836x
Point Group  858 
Vibrations Vibrational Frequencies vibrations x828x
Vibrational Intensities  773 
Zero-point energies x828x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   553  
Dipole dipole x672x
Quadrupole quadrupole  599 
Polarizability polarizability  536 
Other results Spin   2  
Number of basis functions   52  
Diagnostics   4  
Conformations   2 x