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

All data (experiment and calculated) in the CCCBDB for CCl3 (Trichloromethyl radical)

Other names
Trichloromethyl; Trichloromethyl radical;
INChI
InChI=1/CCl3/c2-1(3)4

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   215  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  196  
Internal Coordinates bond lengths bond angles  196 
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  195 
Point Group  213 
Vibrations Vibrational Frequencies vibrations  194 
Vibrational Intensities  181 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  139 
Quadrupole quadrupole  137 
Polarizability polarizability  133 
Other results Spin   200  
Number of basis functions   30  
Diagnostics   5  
Conformations   1