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

All data (experiment and calculated) in the CCCBDB for FOOF (Perfluoroperoxide)


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   290  
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   288  
HOMO-LUMO Energies HOMO energies   285  
Barriers to Internal Rotation internal rotation  17 
Geometries Cartesians  285  
Internal Coordinates bond lengths bond angles  285 
Products of moments of inertia moments of inertia  277 
Rotational Constants rotational constants  282 
Point Group  289 
Vibrations Vibrational Frequencies vibrations x281x
Vibrational Intensities  261 
Zero-point energies x281x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   176  
Dipole dipole x242x
Quadrupole quadrupole  211 
Polarizability polarizability  176 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1