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

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

Other names
Tetrahydrothiofen; Tetrahydrothiophen; Tetrahydrothiophene; Tetramethylene sulfide; Tetramethylene sulphide; Thiacyclopentane; Thilane; Thiofan; Thiolan; Thiolane; Thiophane; Thiophene, tetrahydro-; THT; UN 2412;
INChI
InChI=1/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   198  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x167x
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity x167x
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   181  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  170  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x178x
Rotational Constants rotational constants x183x
Point Group  183 
Vibrations Vibrational Frequencies vibrations x181x
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  153 
Quadrupole quadrupole  147 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1