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   250  
Energy 298.15K   11  
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   245  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  245  
Internal Coordinates bond lengths bond angles  245 
Products of moments of inertia moments of inertia  237 
Rotational Constants rotational constants  245 
Point Group  246 
Vibrations Vibrational Frequencies vibrations  259 
Vibrational Intensities  229 
Zero-point energies  259 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   143  
Dipole dipole  147 
Quadrupole quadrupole  147 
Polarizability polarizability  131 
Other results Spin   2  
Number of basis functions   7  
Diagnostics   0  
Conformations   1