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

All data (experiment and calculated) in the CCCBDB for CH3COF (Acetyl fluoride)

Other names
Acetyl fluoride; Fluorid kyseliny octove; Methylcarbonyl fluoride;
INChI
InChI=1/C2H3FO/c1-2(3)4/h1H3

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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   257  
Energy 298.15K   225  
Atomization Enthalpy 298.15K x218x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x186x
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity  186 
Nuclear Repulsion Energy   216  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x187  
Internal Coordinates bond lengths bond angles x187x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x208x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x204x
Vibrational Intensities  201 
Zero-point energies x204x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   167  
Dipole dipole x170x
Quadrupole quadrupole  163 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1