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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for H2NCH2COOH (Glycine)

Other names
Gly; Glicoamin; Glycosthene; Amitone; glycine; Aminoacetic acid; Aminoethanoic acid; Glycocoll; Glycolixir; 2-aminoacetic acid;
INChI
InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

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   228  
Energy 298.15K   199  
Atomization Enthalpy 298.15K x187x
Atomization Enthalpy 0K  187 
Entropy (298.15K) entropy  183 
Entropy at any temperature   183  
Integrated Heat Capacity integrated heat capacity  183 
Heat Capacity (Cp) Heat capacity  183 
Nuclear Repulsion Energy   218  
HOMO-LUMO Energies HOMO energies   212  
Barriers to Internal Rotation internal rotation x13x
Geometries Cartesians  200  
Internal Coordinates bond lengths bond angles x200x
Products of moments of inertia moments of inertia x214x
Rotational Constants rotational constants x218x
Point Group  219 
Vibrations Vibrational Frequencies vibrations  218 
Vibrational Intensities  216 
Zero-point energies  218 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   176  
Dipole dipole x181x
Quadrupole quadrupole  176 
Polarizability polarizability  96 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1