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

All data (experiment and calculated) in the CCCBDB for S (Sulfur atom)

Other names
Asulfa-Supra; Atomic sulfur; Bensulfoid; Brimstone; Colloidal sulfur; Colloidal-S; Colsul; component of Bensulfoid; Corosul D and S; Cosan; Cosan 80; Crystex; Elosal; Flour sulfur; Flowers of sulfur; Flowers of sulphur; Ground vocle sulfur; Hexasul; Kolloidschwefel 95; Kolo 100; Kolofog; Kolospray; Kumulus; Magnetic 70, 90, and 95; Micowetsulf; Microflotox; Netzschwefel; Polsulkol Extra; Precipitated sulfur; RC-Schwefel Extra; Sofril; Sperlox-S; Spersul; Spersul thiovit; Sublimed sulfur; Sufran; Sufran D; Sulfex; Sulfidal; Sulforon; Sulfur; Sulfur atom; Sulfur Soap; Sulfur, Precipitated; Sulikol; Sulkol; Sulsol; Sultaf; Super cosan; Svovl; Thiolux; Thiovit; Ultra Sulfur;
INChI
InChI=1/S

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   1199  
Energy 298.15K   343  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x346x
Entropy at any temperature   346  
Integrated Heat Capacity integrated heat capacity x346x
Heat Capacity (Cp) Heat capacity x346x
Nuclear Repulsion Energy   54  
HOMO-LUMO Energies HOMO energies   348  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  3  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  0 
Rotational Constants rotational constants  0 
Point Group  1082 
Vibrations Vibrational Frequencies vibrations  0 
Vibrational Intensities  0 
Zero-point energies x0x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole x130x
Quadrupole quadrupole  544 
Polarizability polarizability x53x
Other results Spin   1003  
Number of basis functions   35  
Diagnostics   5  
Conformations   1