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

All data (experiment and calculated) in the CCCBDB for CF3+ (Trifluoromethyl 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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   264  
Energy 298.15K   11  
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   259  
HOMO-LUMO Energies HOMO energies   259  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  259  
Internal Coordinates bond lengths bond angles  259 
Products of moments of inertia moments of inertia  251 
Rotational Constants rotational constants  259 
Point Group  260 
Vibrations Vibrational Frequencies vibrations  273 
Vibrational Intensities  244 
Zero-point energies  273 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   145  
Dipole dipole  156 
Quadrupole quadrupole  154 
Polarizability polarizability  142 
Other results Spin   2  
Number of basis functions   7  
Diagnostics   0  
Conformations   1