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

All data (experiment and calculated) in the CCCBDB for C5H12S (1-Pentanethiol)

Other names
1-Mercaptopentane; 1-Pentanethiol; Amyl hydrosulfide; Amyl mercaptan; Amyl sulfhydrate; Amyl thioalcohol; Mercaptan amylique; n-Amyl mercaptan; n-Pentyl mercaptan; Pentalarm; Pentane-1-thiol; Pentanethiol; Pentyl mercaptan; UN 1111;
INChI
InChI=1/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3

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   182  
Energy 298.15K   158  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   176  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  159  
Internal Coordinates bond lengths bond angles  159 
Products of moments of inertia moments of inertia  169 
Rotational Constants rotational constants  174 
Point Group  174 
Vibrations Vibrational Frequencies vibrations  170 
Vibrational Intensities  169 
Zero-point energies  170 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  148 
Quadrupole quadrupole  143 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1