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

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

Other names
2-Methybutane-2-thiol; 2-Methyl-2-butanethiol; 2-Butanethiol, 2-methyl-; 2-tert-Pentyl mercaptan; tert-Amyl mercaptan; tert-Pentyl mercaptan;
INChI
InChI=1/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3

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   161  
Energy 298.15K   149  
Atomization Enthalpy 298.15K x144x
Atomization Enthalpy 0K  147 
Entropy (298.15K) entropy x147x
Entropy at any temperature   147  
Integrated Heat Capacity integrated heat capacity x147x
Heat Capacity (Cp) Heat capacity x146x
Nuclear Repulsion Energy   158  
HOMO-LUMO Energies HOMO energies   64  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  148 
Rotational Constants rotational constants  152 
Point Group  156 
Vibrations Vibrational Frequencies vibrations  150 
Vibrational Intensities  149 
Zero-point energies  150 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   136  
Dipole dipole  138 
Quadrupole quadrupole  135 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1