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

All data (experiment and calculated) in the CCCBDB for C2F6 (hexafluoroethane)

INChI
InChI=1/C2F6/c3-1(4,5)2(6,7)8

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 x    
Energy 0K   236  
Energy 298.15K   210  
Atomization Enthalpy 298.15K x206x
Atomization Enthalpy 0K x206x
Entropy (298.15K) entropy x194x
Entropy at any temperature   194  
Integrated Heat Capacity integrated heat capacity x194x
Heat Capacity (Cp) Heat capacity  194 
Nuclear Repulsion Energy   219  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation x10x
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x203x
Point Group  222 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  199 
Zero-point energies x201x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   181  
Dipole dipole x177x
Quadrupole quadrupole  176 
Polarizability polarizability  179 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1