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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;
INChI
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   200  
Energy 298.15K   171  
Atomization Enthalpy 298.15K x158x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  159 
Entropy at any temperature   159  
Integrated Heat Capacity integrated heat capacity  159 
Heat Capacity (Cp) Heat capacity  159 
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  186  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x191x
Rotational Constants rotational constants x198x
Point Group  199 
Vibrations Vibrational Frequencies vibrations  195 
Vibrational Intensities  195 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  135 
Quadrupole quadrupole  134 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1