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

All data (experiment and calculated) in the CCCBDB for S8 (Octasulfur)

Other names
Cyclic octaatomic sulfur; Sulfur molecule; Cyclooctasulfur; Sulfur (S8); Sulfur; Octathiocane; Orthorhombic sulfur; Sulfur octamer; Cyclooctasulphur;
INChI
InChI=1/S8/c1-2-4-6-8-7-5-3-1

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   193  
Energy 298.15K   164  
Atomization Enthalpy 298.15K x155x
Atomization Enthalpy 0K x157x
Entropy (298.15K) entropy x161x
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity x161x
Heat Capacity (Cp) Heat capacity x161x
Nuclear Repulsion Energy   190  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  195  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x190x
Point Group  192 
Vibrations Vibrational Frequencies vibrations x184x
Vibrational Intensities  182 
Zero-point energies x184x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  128 
Quadrupole quadrupole  124 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1