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

All data (experiment and calculated) in the CCCBDB for C4F4 (tetrafluorcyclobutadiene)


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   623  
Energy 298.15K   10  
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   636  
HOMO-LUMO Energies HOMO energies   492  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  548  
Internal Coordinates bond lengths bond angles  548 
Products of moments of inertia moments of inertia  537 
Rotational Constants rotational constants  547 
Point Group  637 
Vibrations Vibrational Frequencies vibrations  530 
Vibrational Intensities  493 
Zero-point energies  530 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   305  
Dipole dipole  175 
Quadrupole quadrupole  376 
Polarizability polarizability  271 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   2 x