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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   184  
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   183  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  172  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x176x
Rotational Constants rotational constants x183x
Point Group  184 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  181 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  125 
Quadrupole quadrupole  126 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1