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

All data (experiment and calculated) in the CCCBDB for CF (Fluoromethylidyne)

Other names

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 x    
Energy 0K   329  
Energy 298.15K   295  
Atomization Enthalpy 298.15K x285x
Atomization Enthalpy 0K x292x
Entropy (298.15K) entropy x254x
Entropy at any temperature   254  
Integrated Heat Capacity integrated heat capacity x254x
Heat Capacity (Cp) Heat capacity x254x
Nuclear Repulsion Energy   281  
HOMO-LUMO Energies HOMO energies   253  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x235  
Internal Coordinates bond lengths bond angles x235x
Products of moments of inertia moments of inertia x251x
Rotational Constants rotational constants x256x
Point Group  260 
Vibrations Vibrational Frequencies vibrations x257x
Vibrational Intensities  229 
Zero-point energies x257x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   190  
Dipole dipole x171x
Quadrupole quadrupole  174 
Polarizability polarizability  154 
Other results Spin   202  
Number of basis functions   6  
Diagnostics   6  
Conformations   1