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

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

Other names
1-Propanethiol, 2,2-dimethyl-; 2,2-Dimethyl-1-propanethiol; Neopentyl mercaptan; 2,2-dimethylpropane-1-thiol;
INChI
InChI=1/C5H12S/c1-5(2,3)4-6/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   164  
Energy 298.15K   149  
Atomization Enthalpy 298.15K x144x
Atomization Enthalpy 0K  150 
Entropy (298.15K) entropy  145 
Entropy at any temperature   145  
Integrated Heat Capacity integrated heat capacity  145 
Heat Capacity (Cp) Heat capacity  145 
Nuclear Repulsion Energy   157  
HOMO-LUMO Energies HOMO energies   147  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  140  
Internal Coordinates bond lengths bond angles  140 
Products of moments of inertia moments of inertia  151 
Rotational Constants rotational constants  155 
Point Group  155 
Vibrations Vibrational Frequencies vibrations  151 
Vibrational Intensities  150 
Zero-point energies  151 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  137 
Quadrupole quadrupole  134 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1