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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   227  
Energy 298.15K   199  
Atomization Enthalpy 298.15K x193x
Atomization Enthalpy 0K  195 
Entropy (298.15K) entropy  182 
Entropy at any temperature   182  
Integrated Heat Capacity integrated heat capacity  182 
Heat Capacity (Cp) Heat capacity  182 
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   191  
Barriers to Internal Rotation internal rotation  26 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles x179x
Products of moments of inertia moments of inertia x183x
Rotational Constants rotational constants x188x
Point Group  189 
Vibrations Vibrational Frequencies vibrations  185 
Vibrational Intensities  184 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  156 
Quadrupole quadrupole  96 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1