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

All data (experiment and calculated) in the CCCBDB for CH2SHCH2SH (1,2-Ethanedithiol)

Other names
α-Ethylene dimercaptan; 1,2-Dimercaptoethane; 1,2-Ethanedithiol; 1,2-Ethanethiol; A-ethylene dimercaptan; Dithioethyleneglycol; Dithioglycol; Ethanedithiol; Ethyl hydropersulfide; Ethylene dithioglycol; Ethylene glycol, dithio-; Ethylenedimercaptan; Ethylenedithiol; s-Ethylene dimercaptan; alpha-Ethylene dimercaptan; ethane-1,2-dithiol;
INChI
InChI=1/C2H6S2/c3-1-2-4/h3-4H,1-2H2

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   210  
Energy 298.15K   198  
Atomization Enthalpy 298.15K x193x
Atomization Enthalpy 0K  195 
Entropy (298.15K) entropy  183 
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity  182 
Heat Capacity (Cp) Heat capacity  182 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  26 
Geometries Cartesians  163  
Internal Coordinates bond lengths bond angles x163x
Products of moments of inertia moments of inertia x167x
Rotational Constants rotational constants x171x
Point Group  172 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  145 
Quadrupole quadrupole  87 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   5  
Conformations   1