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

All data (experiment and calculated) in the CCCBDB for CH3SSCH3 (Disulfide, dimethyl)

Other names
2,3-Dithiabutane; (Methyldithio)methane; Dimethyl disulfide; Dimethyl disulphide; Disulfide, dimethyl; Methyl disulfide; UN 2381; 1,2-dimethyldisulfane;
INChI
InChI=1/C2H6S2/c1-3-4-2/h1-2H3

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      
Energy 0K   240  
Energy 298.15K   223  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  213 
Entropy (298.15K) entropy x209x
Entropy at any temperature   209  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  196  
Internal Coordinates bond lengths bond angles x196x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x202x
Point Group  204 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  198 
Zero-point energies x201x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  148 
Quadrupole quadrupole  144 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1