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

All data (experiment and calculated) in the CCCBDB for C5H6S (Thiophene, 3-methyl-)

Other names
3-Methylthiophene; 3-Thiotolene; Methyl-3-thiophene; Thiophene, 3-methyl-;
INChI
InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3

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      
Energy 0K   187  
Energy 298.15K   160  
Atomization Enthalpy 298.15K x154x
Atomization Enthalpy 0K  154 
Entropy (298.15K) entropy  157 
Entropy at any temperature   157  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   173  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  161  
Internal Coordinates bond lengths bond angles x161x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  178 
Vibrations Vibrational Frequencies vibrations x175x
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  152 
Quadrupole quadrupole  147 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1