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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   176  
Energy 298.15K   150  
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   173  
HOMO-LUMO Energies HOMO energies   77  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  157  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  164 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  163 
Vibrational Intensities  162 
Zero-point energies  163 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  128 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1