return to home page

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

All data (experiment and calculated) in the CCCBDB for C4F6 (perfluorobutadiene)

Other names
Hexafluoro-1,3-butadiene; Perfluoro-1,3-butadiene; 1,3-Butadiene, 1,1,2,3,4,4-hexafluoro-; 1,1,2,3,4,4-Hexafluoro-1,3-butadiene;
INChI
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   547  
Energy 298.15K   12  
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   543  
HOMO-LUMO Energies HOMO energies   539  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  539  
Internal Coordinates bond lengths bond angles x539x
Products of moments of inertia moments of inertia  516 
Rotational Constants rotational constants  524 
Point Group  545 
Vibrations Vibrational Frequencies vibrations  522 
Vibrational Intensities  514 
Zero-point energies  522 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   366  
Dipole dipole  483 
Quadrupole quadrupole  428 
Polarizability polarizability  366 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   0  
Conformations   2 x