National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   757  
Energy 298.15K   63  
Atomization Enthalpy 298.15K x41x
Atomization Enthalpy 0K x39x
Entropy (298.15K) entropy x16x
Entropy at any temperature   16  
Integrated Heat Capacity integrated heat capacity x16x
Heat Capacity (Cp) Heat capacity x16x
Nuclear Repulsion Energy   723  
HOMO-LUMO Energies HOMO energies   647  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x692  
Internal Coordinates bond lengths bond angles x692x
Products of moments of inertia moments of inertia x687x
Rotational Constants rotational constants x704x
Point Group  726 
Vibrations Vibrational Frequencies vibrations x12492x
Vibrational Intensities  816 
Zero-point energies x694x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   450  
Dipole dipole x552x
Quadrupole quadrupole  499 
Polarizability polarizability  454 
Other results Spin   0  
Number of basis functions   62  
Conformations   3 x
2015 06 10 17:36