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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   167  
Energy 298.15K   156  
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   160  
HOMO-LUMO Energies HOMO energies   153  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  158 
Point Group  158 
Vibrations Vibrational Frequencies vibrations  158 
Vibrational Intensities  157 
Zero-point energies  158 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  139 
Quadrupole quadrupole  136 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1