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

All data (experiment and calculated) in the CCCBDB for CH2CHSCHCH2 (Divinyl sulfide)

Other names
Divinyl sulfide; Divinyl thioether; Ethene, 1,1'-thiobis-; Vinyl sulfide; divinylsulfane;
INChI
InChI=1/C4H6S/c1-3-5-4-2/h3-4H,1-2H2

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   186  
Energy 298.15K   152  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  165 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   175  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  173 
Products of moments of inertia moments of inertia  163 
Rotational Constants rotational constants  168 
Point Group  170 
Vibrations Vibrational Frequencies vibrations  166 
Vibrational Intensities  165 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole x144x
Quadrupole quadrupole  100 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1