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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   257  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  213 
Entropy (298.15K) entropy x208x
Entropy at any temperature   208  
Integrated Heat Capacity integrated heat capacity x208x
Heat Capacity (Cp) Heat capacity x208x
Nuclear Repulsion Energy   229  
HOMO-LUMO Energies HOMO energies   223  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  212  
Internal Coordinates bond lengths bond angles x212x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x219x
Point Group  221 
Vibrations Vibrational Frequencies vibrations x216x
Vibrational Intensities  213 
Zero-point energies x216x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  159 
Quadrupole quadrupole  153 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1