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 CH3CHS (Thioacetaldehyde)

Other names
Thioacetaldehyde; ethanethial;

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      
Energy 0K   252  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x202x
Atomization Enthalpy 0K  207 
Entropy (298.15K) entropy  190 
Entropy at any temperature   190  
Integrated Heat Capacity integrated heat capacity  190 
Heat Capacity (Cp) Heat capacity  190 
Nuclear Repulsion Energy   218  
HOMO-LUMO Energies HOMO energies   213  
Barriers to Internal Rotation internal rotation  375 
Geometries Cartesians x192  
Internal Coordinates bond lengths bond angles x192x
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  204 
Point Group  206 
Vibrations Vibrational Frequencies vibrations  3000 
Vibrational Intensities  204 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole  164 
Quadrupole quadrupole  157 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36