return to home page

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

All data (experiment and calculated) in the CCCBDB for S2F2 (Thio-thionyl fluoride)


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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   276  
Energy 298.15K   11  
Atomization Enthalpy 298.15K x8x
Atomization Enthalpy 0K  181 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   273  
HOMO-LUMO Energies HOMO energies   272  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  272  
Internal Coordinates bond lengths bond angles  272 
Products of moments of inertia moments of inertia  263 
Rotational Constants rotational constants  271 
Point Group  274 
Vibrations Vibrational Frequencies vibrations  270 
Vibrational Intensities  258 
Zero-point energies  270 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   168  
Dipole dipole x171x
Quadrupole quadrupole  169 
Polarizability polarizability  169 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   0  
Conformations   1