return to home page

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

All data (experiment and calculated) in the CCCBDB for CuCl (Copper monochloride)

Other names
Cuprous chloride; Copper(I) chloride; Copper chloride;

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   189  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K x165x
Entropy (298.15K) entropy x160x
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity x160x
Heat Capacity (Cp) Heat capacity x160x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x179  
Internal Coordinates bond lengths bond angles x179x
Products of moments of inertia moments of inertia x177x
Rotational Constants rotational constants x178x
Point Group  181 
Vibrations Vibrational Frequencies vibrations x178x
Vibrational Intensities  162 
Zero-point energies x178x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   175  
Dipole dipole  99 
Quadrupole quadrupole  95 
Polarizability polarizability  101 
Other results Spin   0  
Number of basis functions   3  
Diagnostics   4  
Conformations   1