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 CH3CHO (Acetaldehyde)

Other names
Acetaldehyd; Acetaldehyde; Acetaldeyde; Acetic aldehyde; Acetylaldehyde; Aldehyde acetique; Aldeide acetica; Ethanal; Ethyl aldehyde; NCI-C56326; Octowy aldehyd; Rcra waste number U001; UN 1089;

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   306  
Energy 298.15K   235  
Atomization Enthalpy 298.15K x228x
Atomization Enthalpy 0K x228x
Entropy (298.15K) entropy x194x
Entropy at any temperature   194  
Integrated Heat Capacity integrated heat capacity x194x
Heat Capacity (Cp) Heat capacity x194x
Nuclear Repulsion Energy   258  
HOMO-LUMO Energies HOMO energies   254  
Barriers to Internal Rotation internal rotation x375x
Geometries Cartesians  220  
Internal Coordinates bond lengths bond angles x220x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x241x
Point Group  242 
Vibrations Vibrational Frequencies vibrations x3570x
Vibrational Intensities  252 
Zero-point energies x238x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   191  
Dipole dipole x204x
Quadrupole quadrupole x189x
Polarizability polarizability x199x
Other results Spin   0  
Number of basis functions   6  
Conformations   1  
2015 06 10 17:36