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

All data (experiment and calculated) in the CCCBDB for C5H12S (2-Butanethiol, 3-methyl-)

Other names
2-Butanethiol, 3-methyl-; 3-Methyl-2-butanethiol; 3-methylbutane-2-thiol;
INChI
InChI=1/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3

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   178  
Energy 298.15K   155  
Atomization Enthalpy 298.15K x149x
Atomization Enthalpy 0K  150 
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   175  
HOMO-LUMO Energies HOMO energies   169  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  159 
Products of moments of inertia moments of inertia  168 
Rotational Constants rotational constants  173 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1