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

All data (experiment and calculated) in the CCCBDB for CH3CH2SH (ethanethiol)

Other names
1-Mercaptoethane; Aethanethiol; Aethylmercaptan; Etantiolo; Ethaanthiol; Ethanethiol; Ethyl hydrosulfide; Ethyl mercaptan; Ethyl sulfhydrate; Ethyl thioalcohol; Ethylmercaptaan; Ethylmerkaptan; Etilmercaptano; LPG ethyl mercaptan 1010; Mercaptoethane; Thioethanol; Thioethyl alcohol; UN 2363;
INChI
InChI=1/C2H6S/c1-2-3/h3H,2H2,1H3

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 x    
Energy 0K   257  
Energy 298.15K   218  
Atomization Enthalpy 298.15K x212x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x203x
Entropy at any temperature   203  
Integrated Heat Capacity integrated heat capacity x203x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   228  
HOMO-LUMO Energies HOMO energies   221  
Barriers to Internal Rotation internal rotation  27 
Geometries Cartesians x200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia  208 
Rotational Constants rotational constants  213 
Point Group  214 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  203 
Zero-point energies  210 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   170  
Dipole dipole x167x
Quadrupole quadrupole  106 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   7  
Diagnostics   5  
Conformations   1