return to home page

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   180  
Energy 298.15K   167  
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   168  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia  158 
Rotational Constants rotational constants  162 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  143 
Quadrupole quadrupole  140 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1