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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   180  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x164x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  167 
Heat Capacity (Cp) Heat capacity x167x
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia x162x
Rotational Constants rotational constants x166x
Point Group  166 
Vibrations Vibrational Frequencies vibrations  167 
Vibrational Intensities  166 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  142 
Quadrupole quadrupole  137 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1