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 NH2CH2CH2COOH (β–alanine)

Other names
β-Alanine; β-Aminopropionic acid; ω-Aminopropionic acid; 3-Aminopropanoic acid; 3-Aminopropionic acid; Abufene; ALANINE, β; b-Alanine; Propanoic acid, 3-amino-; beta-Alanine; beta-Aminopropionic acid; omega-Aminopropionic acid;

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   210  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   205  
HOMO-LUMO Energies HOMO energies   58  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles  194 
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x206x
Point Group  207 
Vibrations Vibrational Frequencies vibrations  6600 
Vibrational Intensities  207 
Zero-point energies  200 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  145 
Quadrupole quadrupole  142 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36