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

All data (experiment and calculated) in the CCCBDB for C(CH3)3SH (2-Propanethiol, 2-methyl-)

Other names
1,1-Dimethylethanethiol; 2-Isobutanethiol; 2-Methyl-2-Propanethiol; 2-Propanethiol, 2-methyl-; t-Butyl mercaptan; tert-Butanethiol; tert-Butylmercaptan; tert-Butylthiol; tert-C4H9SH; 2-methylpropane-2-thiol;
INChI
InChI=1/C4H10S/c1-4(2,3)5/h5H,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   197  
Energy 298.15K   169  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  167 
Entropy at any temperature   167  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   186  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  169  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x178x
Rotational Constants rotational constants x183x
Point Group  183 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  153 
Quadrupole quadrupole  146 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1