return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3NHCH2COOH (Sarcosine)

Other names
(Methylamino)ethanoic acid; Acetic acid, (methylamino)-; Glycine, N-methyl-; Methylaminoacetic acid; Methylglycine; N-Methylaminoacetic acid; N-Methylglycine; Sarcosin; Sarcosine; Sarcosinic acid; 2-(methylamino)acetic acid;
INChI
InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(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   205  
Energy 298.15K   181  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  168 
Entropy at any temperature   168  
Integrated Heat Capacity integrated heat capacity  168 
Heat Capacity (Cp) Heat capacity  168 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  190  
Internal Coordinates bond lengths bond angles  190 
Products of moments of inertia moments of inertia  194 
Rotational Constants rotational constants  202 
Point Group  203 
Vibrations Vibrational Frequencies vibrations  198 
Vibrational Intensities  198 
Zero-point energies  198 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  137 
Quadrupole quadrupole  141 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   4  
Conformations   1