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

All data (experiment and calculated) in the CCCBDB for C4H6OS (4,5-dihydrothiophene-3-ol)

Other names
3-hydroxy,2,3-dihydrothiophene; 4,5-dihydrothiophen-3-ol;
INChI
InChI=1/C4H6OS/c5-4-1-2-6-3-4/h3,5H,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      
Enthalpy 0K enthalpy of formation      
Energy 0K   32  
Energy 298.15K   27  
Atomization Enthalpy 298.15K  25 
Atomization Enthalpy 0K  25 
Entropy (298.15K) entropy  25 
Entropy at any temperature   25  
Integrated Heat Capacity integrated heat capacity  25 
Heat Capacity (Cp) Heat capacity  25 
Nuclear Repulsion Energy   29  
HOMO-LUMO Energies HOMO energies   29  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  29  
Internal Coordinates bond lengths bond angles  29 
Products of moments of inertia moments of inertia  28 
Rotational Constants rotational constants  29 
Point Group  30 
Vibrations Vibrational Frequencies vibrations  29 
Vibrational Intensities  29 
Zero-point energies  29 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   27  
Dipole dipole  24 
Quadrupole quadrupole  24 
Polarizability polarizability  24 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   2  
Conformations   1