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

All data (experiment and calculated) in the CCCBDB for C4H10S2 (1,4-Butanedithiol)

Other names
1,4-Butanedithiol; 1,4-Dimercaptobutane; Tetramethylene dimercaptan; Tetramethylenedithiol; butane-1,4-dithiol;
INChI
InChI=1/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2

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   182  
Energy 298.15K   159  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  160  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  174 
Point Group  175 
Vibrations Vibrational Frequencies vibrations  172 
Vibrational Intensities  171 
Zero-point energies  172 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  148 
Quadrupole quadrupole  143 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1