National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   673  
Energy 298.15K   216  
Atomization Enthalpy 298.15K x200x
Atomization Enthalpy 0K x206x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x191x
Heat Capacity (Cp) Heat capacity x191x
Nuclear Repulsion Energy   641  
HOMO-LUMO Energies HOMO energies   598  
Barriers to Internal Rotation internal rotation  649 
Geometries Cartesians x605  
Internal Coordinates bond lengths bond angles x605x
Products of moments of inertia moments of inertia x605x
Rotational Constants rotational constants x617x
Point Group  630 
Vibrations Vibrational Frequencies vibrations x12768x
Vibrational Intensities  595 
Zero-point energies  608 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   416  
Dipole dipole x495x
Quadrupole quadrupole  386 
Polarizability polarizability  432 
Other results Spin   0  
Number of basis functions   34  
Conformations   2 x
2015 06 10 17:36