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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;
INChI
InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

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   201  
Energy 298.15K   173  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  162 
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   44  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  186  
Internal Coordinates bond lengths bond angles  186 
Products of moments of inertia moments of inertia x190x
Rotational Constants rotational constants x198x
Point Group  199 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  192 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  135 
Quadrupole quadrupole  133 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   4  
Conformations   1