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

All data (experiment and calculated) in the CCCBDB for C4H6S (Thiophene, 2,3-dihydro-)

Other names
2,3-Dihydrothiophene; Thiophene, 2,3-dihydro-;
INChI
InChI=1/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2

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   200  
Energy 298.15K   170  
Atomization Enthalpy 298.15K x165x
Atomization Enthalpy 0K x170x
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   188  
HOMO-LUMO Energies HOMO energies   182  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  171  
Internal Coordinates bond lengths bond angles  171 
Products of moments of inertia moments of inertia x179x
Rotational Constants rotational constants x184x
Point Group  184 
Vibrations Vibrational Frequencies vibrations x182x
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  155 
Quadrupole quadrupole  148 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1