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 NH2CN (cyanamide)

Other names
carbamonitrile; Amidocyanogen; Carbimide; Cyanoamine; Cyanogen nitride; Cyanogenamide; Hydrogen cyanamide; cyanamide;

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      
Energy 0K   608  
Energy 298.15K   20  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  134 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   601  
HOMO-LUMO Energies HOMO energies   547  
Barriers to Internal Rotation internal rotation  169 
Geometries Cartesians  594  
Internal Coordinates bond lengths bond angles x594x
Products of moments of inertia moments of inertia x580x
Rotational Constants rotational constants x595x
Point Group  605 
Vibrations Vibrational Frequencies vibrations x5427x
Vibrational Intensities  610 
Zero-point energies  603 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   354  
Dipole dipole x426x
Quadrupole quadrupole  381 
Polarizability polarizability  395 
Other results Spin   0  
Number of basis functions   34  
Conformations   2 x
2015 06 10 17:36