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 CH3CH(NH2)COOH (Alanine)

Other names
α-Alanine; α-Aminopropionic acid; (S)-2-Aminopropanoic acid; (S)-Alanine; Alanine; Alanine, L-; L-(+)-Alanine; L-α-Alanine; L-α-Aminopropionic acid; L-2-Aminopropanoic acid; L-2-Aminopropionic acid; L-Alanine; L-CH3CH(NH2)COOH; Propanoic acid, 2-amino-; Propanoic acid, 2-amino-, (S)-; Ala; alpha-Alanine; alpha-Aminopropionic acid; 2-aminopropanoic 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   207  
Energy 298.15K   165  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  153 
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   203  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  192  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x198x
Rotational Constants rotational constants x204x
Point Group  205 
Vibrations Vibrational Frequencies vibrations  6633 
Vibrational Intensities  210 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  144 
Quadrupole quadrupole  142 
Polarizability polarizability  144 
Other results Spin   0  
Number of basis functions   4  
Conformations   1  
2015 06 10 17:36