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

All data (experiment and calculated) in the CCCBDB for SF3 (Sulfur trifluoride)


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 x    
Energy 0K   430  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   431  
HOMO-LUMO Energies HOMO energies   423  
Barriers to Internal Rotation internal rotation  10 
Geometries Cartesians  424  
Internal Coordinates bond lengths bond angles  424 
Products of moments of inertia moments of inertia  406 
Rotational Constants rotational constants  412 
Point Group  432 
Vibrations Vibrational Frequencies vibrations x411x
Vibrational Intensities  353 
Zero-point energies  411 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   246  
Dipole dipole  323 
Quadrupole quadrupole  288 
Polarizability polarizability  229 
Other results Spin   431  
Number of basis functions   32  
Diagnostics   0  
Conformations   2 x