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

All data (experiment and calculated) in the CCCBDB for HFCO (formyl fluoride)


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   245  
Energy 298.15K   222  
Atomization Enthalpy 298.15K x194x
Atomization Enthalpy 0K  192 
Entropy (298.15K) entropy x202x
Entropy at any temperature   202  
Integrated Heat Capacity integrated heat capacity  202 
Heat Capacity (Cp) Heat capacity  202 
Nuclear Repulsion Energy   240  
HOMO-LUMO Energies HOMO energies   240  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x229  
Internal Coordinates bond lengths bond angles x229x
Products of moments of inertia moments of inertia x232x
Rotational Constants rotational constants x239x
Point Group  241 
Vibrations Vibrational Frequencies vibrations  239 
Vibrational Intensities  235 
Zero-point energies  239 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole x150x
Quadrupole quadrupole  148 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   1  
Conformations   1