return to home page

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

All data (experiment and calculated) in the CCCBDB for ClCN (chlorocyanogen)

Other names
Chlorcyan; Chlorine cyanide; Chlorocyan; Chlorocyanide; Chlorocyanogen; Chlorure de cyanogene; CK; Cyanochloride; Cyanogen chloride; Cyanogen chloride ((CN)Cl); Cyanogen chloride, inhibited; Rcra waste number P033; UN 1589; cyanic chloride;
INChI
InChI=1/CClN/c2-1-3

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   270  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x228x
Atomization Enthalpy 0K x237x
Entropy (298.15K) entropy x216x
Entropy at any temperature   216  
Integrated Heat Capacity integrated heat capacity x216x
Heat Capacity (Cp) Heat capacity x216x
Nuclear Repulsion Energy   233  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x205  
Internal Coordinates bond lengths bond angles x205x
Products of moments of inertia moments of inertia x211x
Rotational Constants rotational constants x216x
Point Group  218 
Vibrations Vibrational Frequencies vibrations x215x
Vibrational Intensities  199 
Zero-point energies x215x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   166  
Dipole dipole x161x
Quadrupole quadrupole x154x
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1