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

All data (experiment and calculated) in the CCCBDB for C5H12S (1-Butanethiol, 2-methyl-)

Other names
1-Butanethiol, 2-methyl-; 2-Methyl-1-butanethiol; 2-methylbutane-1-thiol;
INChI
InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

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   162  
Energy 298.15K   152  
Atomization Enthalpy 298.15K x147x
Atomization Enthalpy 0K  148 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   158  
HOMO-LUMO Energies HOMO energies   150  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  142 
Products of moments of inertia moments of inertia  151 
Rotational Constants rotational constants  155 
Point Group  156 
Vibrations Vibrational Frequencies vibrations  154 
Vibrational Intensities  153 
Zero-point energies  154 
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  123 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1