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

All data (experiment and calculated) in the CCCBDB for SF6 (Sulfur Hexafluoride)

INChI
InChI=1/F6S/c1-7(2,3,4,5)6

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   220  
Energy 298.15K   197  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K x189x
Entropy (298.15K) entropy x193x
Entropy at any temperature   193  
Integrated Heat Capacity integrated heat capacity x193x
Heat Capacity (Cp) Heat capacity x193x
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x197  
Internal Coordinates bond lengths bond angles x197x
Products of moments of inertia moments of inertia x202x
Rotational Constants rotational constants x207x
Point Group  207 
Vibrations Vibrational Frequencies vibrations x204x
Vibrational Intensities  202 
Zero-point energies x204x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x166x
Quadrupole quadrupole  161 
Polarizability polarizability  171 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1