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

All data (experiment and calculated) in the CCCBDB for HCF (Fluoromethylene)

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   473  
Energy 298.15K   265  
Atomization Enthalpy 298.15K x250x
Atomization Enthalpy 0K x252x
Entropy (298.15K) entropy x217x
Entropy at any temperature   217  
Integrated Heat Capacity integrated heat capacity x217x
Heat Capacity (Cp) Heat capacity x217x
Nuclear Repulsion Energy   427  
HOMO-LUMO Energies HOMO energies   419  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x387  
Internal Coordinates bond lengths bond angles x387x
Products of moments of inertia moments of inertia x394x
Rotational Constants rotational constants x406x
Point Group  408 
Vibrations Vibrational Frequencies vibrations x402x
Vibrational Intensities  371 
Zero-point energies x402x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 189  
Electrostatics Atom charges   273  
Dipole dipole  262 
Quadrupole quadrupole  251 
Polarizability polarizability  249 
Other results Spin   185  
Number of basis functions   27  
Diagnostics   6  
Conformations   1