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

All data (experiment and calculated) in the CCCBDB for S3 (Sulfur trimer)


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   259  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x192x
Atomization Enthalpy 0K x194x
Entropy (298.15K) entropy x218x
Entropy at any temperature   218  
Integrated Heat Capacity integrated heat capacity x218x
Heat Capacity (Cp) Heat capacity x218x
Nuclear Repulsion Energy   252  
HOMO-LUMO Energies HOMO energies   252  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  251  
Internal Coordinates bond lengths bond angles  250 
Products of moments of inertia moments of inertia  246 
Rotational Constants rotational constants  252 
Point Group  253 
Vibrations Vibrational Frequencies vibrations x250x
Vibrational Intensities  225 
Zero-point energies x250x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  139 
Quadrupole quadrupole  137 
Polarizability polarizability  139 
Other results Spin   1  
Number of basis functions   32  
Diagnostics   1  
Conformations   1