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All data (experiment and calculated) in the CCCBDB for C4H8S (Thiophene, tetrahydro-)

1907021335
Other names
Tetrahydrothiofen; Tetrahydrothiophen; Tetrahydrothiophene; Tetramethylene sulfide; Tetramethylene sulphide; Thiacyclopentane; Thilane; Thiofan; Thiolan; Thiolane; Thiophane; Thiophene, tetrahydro-; THT;
INChI
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2

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 x    
Energy 0K   516  
Energy 298.15K   57  
Atomization Enthalpy 298.15K x16x
Atomization Enthalpy 0K x16x
Entropy (298.15K) entropy x17x
Entropy at any temperature   17  
Integrated Heat Capacity integrated heat capacity x17x
Heat Capacity (Cp) Heat capacity x17x
Nuclear Repulsion Energy   42  
HOMO-LUMO Energies HOMO energies   45  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  41  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x40x
Rotational Constants rotational constants x42x
Point Group  43 
Vibrations Vibrational Frequencies vibrations fun. 487x
Vibrational Intensities  667 
Zero-point energies  487 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   30  
Electronic States Electronic states x 0  
Electrostatics Atom charges   39  
Dipole dipole  71 
Quadrupole quadrupole  38 
Polarizability polarizability  40 
Other results Spin   0  
Number of basis functions   0  
Conformations   1