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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   181  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x168x
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity x167x
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   170  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x162x
Rotational Constants rotational constants x166x
Point Group  166 
Vibrations Vibrational Frequencies vibrations x166x
Vibrational Intensities  165 
Zero-point energies  166 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   141  
Dipole dipole  142 
Quadrupole quadrupole  138 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1