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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   205  
Energy 298.15K   9  
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   202  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  186  
Internal Coordinates bond lengths bond angles  186 
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  185 
Point Group  203 
Vibrations Vibrational Frequencies vibrations  185 
Vibrational Intensities  172 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  135 
Quadrupole quadrupole  135 
Polarizability polarizability  128 
Other results Spin   188  
Number of basis functions   31  
Diagnostics   5  
Conformations   1