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

All data (experiment and calculated) in the CCCBDB for CCl (carbon monochloride)

Other names
Chloromethylidyne;
INChI
InChI=1/CCl/c1-2

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   275  
Energy 298.15K   245  
Atomization Enthalpy 298.15K x237x
Atomization Enthalpy 0K x245x
Entropy (298.15K) entropy x229x
Entropy at any temperature   229  
Integrated Heat Capacity integrated heat capacity x229x
Heat Capacity (Cp) Heat capacity x229x
Nuclear Repulsion Energy   237  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x212  
Internal Coordinates bond lengths bond angles x212x
Products of moments of inertia moments of inertia x210x
Rotational Constants rotational constants x215x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x214x
Vibrational Intensities  204 
Zero-point energies x214x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   173  
Dipole dipole  154 
Quadrupole quadrupole  156 
Polarizability polarizability  142 
Other results Spin   158  
Number of basis functions   5  
Diagnostics   6  
Conformations   1