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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   235  
Energy 298.15K   217  
Atomization Enthalpy 298.15K x212x
Atomization Enthalpy 0K x219x
Entropy (298.15K) entropy x204x
Entropy at any temperature   204  
Integrated Heat Capacity integrated heat capacity x203x
Heat Capacity (Cp) Heat capacity x203x
Nuclear Repulsion Energy   206  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  27 
Geometries Cartesians x179  
Internal Coordinates bond lengths bond angles x179x
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  191 
Point Group  192 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  182 
Zero-point energies  189 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole x151x
Quadrupole quadrupole  92 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1