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

All data (experiment and calculated) in the CCCBDB for CH3NH2 (methyl amine)

Other names
Aminomethane; Anhydrous methylamine; Carbinamine; Mercurialin; Methanamine; Methylamine; Methylaminen; Metilamine; Metyloamina; Monomethylamine; UN 1235; UN 1061;
INChI
InChI=1/CH5N/c1-2/h2H2,1H3

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 x    
Energy 0K   313  
Energy 298.15K   277  
Atomization Enthalpy 298.15K x268x
Atomization Enthalpy 0K x269x
Entropy (298.15K) entropy x236x
Entropy at any temperature   236  
Integrated Heat Capacity integrated heat capacity x236x
Heat Capacity (Cp) Heat capacity x236x
Nuclear Repulsion Energy   270  
HOMO-LUMO Energies HOMO energies   266  
Barriers to Internal Rotation internal rotation x13x
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles x226x
Products of moments of inertia moments of inertia x248x
Rotational Constants rotational constants x256x
Point Group  273 
Vibrations Vibrational Frequencies vibrations x247x
Vibrational Intensities  235 
Zero-point energies  247 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   185  
Dipole dipole x180x
Quadrupole quadrupole  173 
Polarizability polarizability x186x
Other results Spin   0  
Number of basis functions   7  
Diagnostics   6  
Conformations   1