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

All data (experiment and calculated) in the CCCBDB for C4H6OS (4,5-dihydrothiophene-2-ol)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   44  
Energy 298.15K   29  
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   41  
HOMO-LUMO Energies HOMO energies   41  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  41  
Internal Coordinates bond lengths bond angles  40 
Products of moments of inertia moments of inertia  38 
Rotational Constants rotational constants  41 
Point Group  42 
Vibrations Vibrational Frequencies vibrations  40 
Vibrational Intensities  40 
Zero-point energies  40 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   33  
Dipole dipole  31 
Quadrupole quadrupole  28 
Polarizability polarizability  31 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   2  
Conformations   1