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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   170  
Energy 298.15K   159  
Atomization Enthalpy 298.15K x154x
Atomization Enthalpy 0K  154 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  157 
Heat Capacity (Cp) Heat capacity x157x
Nuclear Repulsion Energy   163  
HOMO-LUMO Energies HOMO energies   155  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles x145x
Products of moments of inertia moments of inertia  157 
Rotational Constants rotational constants  161 
Point Group  161 
Vibrations Vibrational Frequencies vibrations x160x
Vibrational Intensities  159 
Zero-point energies  160 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  141 
Quadrupole quadrupole  138 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1