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

All data (experiment and calculated) in the CCCBDB for C4H9NO (Propanamide, 2-methyl-)

Other names
2-Methylpropanamide; 2-Methylpropionamide; Isobutylamide; Isobutyramide; Isobutyrimidic acid; Isopropylformamide; Propanamide, 2-methyl-;
INChI
InChI=1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)

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   190  
Energy 298.15K   161  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  150 
Entropy at any temperature   150  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity  150 
Nuclear Repulsion Energy   184  
HOMO-LUMO Energies HOMO energies   175  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  176 
Rotational Constants rotational constants  181 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  175 
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  156 
Quadrupole quadrupole  152 
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1