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

All data (experiment and calculated) in the CCCBDB for C4H6OS (Dihydro-3-(2H)-thiophenone)

Other names
3(2H)-Thiophenone, dihydro-; 3-Oxo-2,3,4,5-tetrahydrothiophene; 3-Oxotetrahydrothiophene; 3-Thiacyclopentanone; 3-Thiophanone; 4,5-Dihydro-3(2H)-thiophenone; Dihydro-3-(2H)-thiophenone; Tetrahydrothiophen-3-one; Tetrahydrothiophene-3-one; dihydrothiophen-3(2H)-one;
INChI
InChI=1/C4H6OS/c5-4-1-2-6-3-4/h1-3H2

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   185  
Energy 298.15K   158  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  154 
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   178  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  162 
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  176 
Point Group  176 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  172 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1