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

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


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   267  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   22  
HOMO-LUMO Energies HOMO energies   22  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  260  
Internal Coordinates bond lengths bond angles  260 
Products of moments of inertia moments of inertia  247 
Rotational Constants rotational constants  254 
Point Group  265 
Vibrations Vibrational Frequencies vibrations  252 
Vibrational Intensities  228 
Zero-point energies  252 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   2  
Dipole dipole  157 
Quadrupole quadrupole  155 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   1