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

All data (experiment and calculated) in the CCCBDB for C3H4S3 (1,3-Dithiolane-2-thione)

Other names
1,3-Dithiacyclopentane-2-thial; 1,3-Dithiolan-2-thione; 1,3-Dithiolane-2-thione; Carbonic acid, trithio-, cyclic ethylene ester; Cyclic ethylene trithiocarbonate; Cylic ethylene trithiocarbonate; Ethylene trithiocarbonate; Trithiocarbonic acid, cyclic ethylene ester;
INChI
InChI=1/C3H4S3/c4-3-5-1-2-6-3/h1-2H2

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   182  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   175  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  173 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  171 
Vibrational Intensities  170 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  148 
Quadrupole quadrupole  143 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1