return to home page

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

All data (experiment and calculated) in the CCCBDB for CF3- (Trifluoromethyl anion)

INChI
InChI=1S/CF3/c2-1(3)4/q-1

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   247  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  160 
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   242  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  242  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  235 
Rotational Constants rotational constants  242 
Point Group  243 
Vibrations Vibrational Frequencies vibrations  256 
Vibrational Intensities  226 
Zero-point energies  256 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  145 
Quadrupole quadrupole  145 
Polarizability polarizability  129 
Other results Spin   3  
Number of basis functions   32  
Diagnostics   0  
Conformations   1