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

All data (experiment and calculated) in the CCCBDB for C3F8 (perfluoropropane)

Other names
Octafluoropropane; Propane, octafluoro-; Freon 218; Genetron 218; perfluoropropane;
INChI
InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   189  
Energy 298.15K   6  
Atomization Enthalpy 298.15K x0x
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   190  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  190  
Internal Coordinates bond lengths bond angles x190x
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  188 
Point Group  191 
Vibrations Vibrational Frequencies vibrations x187x
Vibrational Intensities  187 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   129  
Dipole dipole  175 
Quadrupole quadrupole  157 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   2 x