National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

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

Other names
2(3H)-Thiophenone, dihydro-; γ-Thiobutyrolactone; 2-Oxothiolane; 2-Thiophenone, tetrahydro-; 4,5-Dihydro-3(2H)-thiophenone; 4-Butyrothiolactone; 4-Thiobutyrolactone; Dihydro-2-(3H)-thiophenone; Tetrahydro-2-thiophenone; Thiacyclopentan-2-one; Thiacyclopentanone-2; Thiolan-2-one; gamma-Thiobutyrolactone; dihydrothiophen-2(3H)-one;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   189  
Energy 298.15K   153  
Atomization Enthalpy 298.15K x148x
Atomization Enthalpy 0K  148 
Entropy (298.15K) entropy  149 
Entropy at any temperature   149  
Integrated Heat Capacity integrated heat capacity  149 
Heat Capacity (Cp) Heat capacity  149 
Nuclear Repulsion Energy   181  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles  166 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  179 
Point Group  180 
Vibrations Vibrational Frequencies vibrations  5310 
Vibrational Intensities  185 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  155 
Quadrupole quadrupole  150 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36