return to home page

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

All data (experiment and calculated) in the CCCBDB for ClFO3 (Perchloryl fluoride)

Other names
Chlorine fluoride oxide; Chlorine fluoride oxide (ClO3F); Chlorine oxyfluoride; Chlorine oxyfluoride (ClO3F); Perchloryl fluoride; Perchloryl fluoride ((ClO3)F); Trioxychlorofluoride; perchloric 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 x    
Energy 0K   211  
Energy 298.15K   176  
Atomization Enthalpy 298.15K x171x
Atomization Enthalpy 0K x179x
Entropy (298.15K) entropy x173x
Entropy at any temperature   173  
Integrated Heat Capacity integrated heat capacity x173x
Heat Capacity (Cp) Heat capacity x173x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   184  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia x184x
Rotational Constants rotational constants x188x
Point Group  189 
Vibrations Vibrational Frequencies vibrations x187x
Vibrational Intensities  186 
Zero-point energies x187x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole x156x
Quadrupole quadrupole  150 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1