return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for CH3NHCH2COOH (Sarcosine)

1907021335
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=1S/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   228  
Energy 298.15K   220  
Atomization Enthalpy 298.15K x155x
Atomization Enthalpy 0K  156 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   218  
HOMO-LUMO Energies HOMO energies   219  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  209  
Internal Coordinates bond lengths bond angles  209 
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  221 
Point Group  222 
Vibrations Vibrational Frequencies vibrations  216 
Vibrational Intensities  229 
Zero-point energies  216 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Raman frequencies and intensities   0  
Electronic States Electronic states x 0  
Electrostatics Atom charges   158  
Dipole dipole  160 
Quadrupole quadrupole  162 
Polarizability polarizability  163 
Other results Spin   0  
Number of basis functions   8  
Conformations   1