return to home page

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;
INChI
InChI=1/CH2N2/c2-1-3/h2H2

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   247  
Energy 298.15K   14  
Atomization Enthalpy 298.15K  7 
Atomization Enthalpy 0K  182 
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   243  
HOMO-LUMO Energies HOMO energies   238  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians  236  
Internal Coordinates bond lengths bond angles x236x
Products of moments of inertia moments of inertia x226x
Rotational Constants rotational constants x237x
Point Group  244 
Vibrations Vibrational Frequencies vibrations x246x
Vibrational Intensities  242 
Zero-point energies  246 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole x145x
Quadrupole quadrupole  140 
Polarizability polarizability  145 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   2 x