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 CHOCH2CH2CH3 (Butanal)

Other names
Aldehyde butyrique; Aldeide butirrica; Butal; Butaldehyde; Butalyde; Butanal; Butanaldehyde; Butyl aldehyde; Butyral; Butyraldehyd; Butyraldehyde; Butyric aldehyde; Butyrylaldehyde; n-Butanal; n-Butyl aldehyde; n-Butyraldehyde; n-C3H7CHO; NCI-C56291; UN 1129;

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   209  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x161x
Atomization Enthalpy 0K x165x
Entropy (298.15K) entropy x159x
Entropy at any temperature   159  
Integrated Heat Capacity integrated heat capacity x159x
Heat Capacity (Cp) Heat capacity x159x
Nuclear Repulsion Energy   203  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles  176 
Products of moments of inertia moments of inertia  192 
Rotational Constants rotational constants  196 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  6435 
Vibrational Intensities  204 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole x171x
Quadrupole quadrupole  165 
Polarizability polarizability  148 
Other results Spin   0  
Number of basis functions   5  
Conformations   1  
2015 06 10 17:36