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

All data (experiment and calculated) in the CCCBDB for KrF2 (Krypton difluoride)


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      
Enthalpy 0K enthalpy of formation      
Energy 0K   333  
Energy 298.15K   7  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   331  
HOMO-LUMO Energies HOMO energies   331  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  331  
Internal Coordinates bond lengths bond angles  331 
Products of moments of inertia moments of inertia  313 
Rotational Constants rotational constants  319 
Point Group  332 
Vibrations Vibrational Frequencies vibrations x319x
Vibrational Intensities  297 
Zero-point energies x319x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   194  
Dipole dipole  260 
Quadrupole quadrupole  232 
Polarizability polarizability  194 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1