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

All data (experiment and calculated) in the CCCBDB for C3H8S2 (1,3-Propanedithiol)

Other names
1,3-Dimercaptopropane; 1,3-Propanedimercaptan; 1,3-Propanedithiol; Dithiotrimethyleneglycol; NDR-132; Trimethylenedithioglycol; Trimethylene dimercaptan; Trimethylenedithiol; propane-1,3-dithiol;
INChI
InChI=1/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2

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   195  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   177  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia  172 
Rotational Constants rotational constants  177 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  176 
Vibrational Intensities  175 
Zero-point energies  176 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  152 
Quadrupole quadrupole  147 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1