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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   209  
Energy 298.15K   198  
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   199  
HOMO-LUMO Energies HOMO energies   192  
Barriers to Internal Rotation internal rotation x13x
Geometries Cartesians  182  
Internal Coordinates bond lengths bond angles x182x
Products of moments of inertia moments of inertia  197 
Rotational Constants rotational constants x200x
Point Group  200 
Vibrations Vibrational Frequencies vibrations  201 
Vibrational Intensities  199 
Zero-point energies  201 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x168x
Quadrupole quadrupole  165 
Polarizability polarizability  88 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   4  
Conformations   1