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

All data (experiment and calculated) in the CCCBDB for S2 (Sulfur diatomic)

Other names
Sulfur; disulfur;

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   582  
Energy 298.15K   304  
Atomization Enthalpy 298.15K x277x
Atomization Enthalpy 0K x459x
Entropy (298.15K) entropy x278x
Entropy at any temperature   278  
Integrated Heat Capacity integrated heat capacity x278x
Heat Capacity (Cp) Heat capacity x278x
Nuclear Repulsion Energy   544  
HOMO-LUMO Energies HOMO energies   524  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x514  
Internal Coordinates bond lengths bond angles x514x
Products of moments of inertia moments of inertia x496x
Rotational Constants rotational constants x509x
Point Group  527 
Vibrations Vibrational Frequencies vibrations x508x
Vibrational Intensities  464 
Zero-point energies x508x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 240  
Electrostatics Atom charges   340  
Dipole dipole x329x
Quadrupole quadrupole  323 
Polarizability polarizability  298 
Other results Spin   240  
Number of basis functions   10  
Diagnostics   6  
Conformations   1