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

All data (experiment and calculated) in the CCCBDB for C5H10S (Thiophene, tetrahydro-2-methyl-)

Other names
2-Methyltetrahydrothiophene; 2-Methylthiacyclopentane; 2-Methylthiolane; 2-Methylthiophane; 5-Methyltetrahydro-2-thenylamine; 5-Methyltetrahydro-2-thenylamined; Tetrahydro-2-methylthiophene; Thiophene, tetrahydro-2-methyl-;
INChI
InChI=1/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3

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   167  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   160  
HOMO-LUMO Energies HOMO energies   153  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles  145 
Products of moments of inertia moments of inertia  153 
Rotational Constants rotational constants  157 
Point Group  158 
Vibrations Vibrational Frequencies vibrations  156 
Vibrational Intensities  155 
Zero-point energies  156 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  140 
Quadrupole quadrupole  137 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1