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

All data (experiment and calculated) in the CCCBDB for C4H6S (Thiophene, 2,5-dihydro-)

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

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   215  
Energy 298.15K   203  
Atomization Enthalpy 298.15K x190x
Atomization Enthalpy 0K x193x
Entropy (298.15K) entropy x201x
Entropy at any temperature   201  
Integrated Heat Capacity integrated heat capacity x200x
Heat Capacity (Cp) Heat capacity x200x
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x190x
Rotational Constants rotational constants x194x
Point Group  194 
Vibrations Vibrational Frequencies vibrations x193x
Vibrational Intensities  192 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole x145x
Quadrupole quadrupole  140 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   5  
Conformations   1