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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   193  
Energy 298.15K   180  
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   190  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  178  
Internal Coordinates bond lengths bond angles  178 
Products of moments of inertia moments of inertia  183 
Rotational Constants rotational constants  190 
Point Group  191 
Vibrations Vibrational Frequencies vibrations  187 
Vibrational Intensities  187 
Zero-point energies  187 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   133  
Dipole dipole  131 
Quadrupole quadrupole  137 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   4  
Conformations   1