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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   175  
Energy 298.15K   160  
Atomization Enthalpy 298.15K x157x
Atomization Enthalpy 0K  161 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  150 
Heat Capacity (Cp) Heat capacity  150 
Nuclear Repulsion Energy   169  
HOMO-LUMO Energies HOMO energies   159  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  142  
Internal Coordinates bond lengths bond angles  142 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  166 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  161 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  147 
Quadrupole quadrupole  145 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1