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

All data (experiment and calculated) in the CCCBDB for C3H7NO (Propanamide)

Other names
Amid kyseliny propionove; Propanamide; Propanimidic acid; Propionamide; Propionic acid amide; Propionic amide; Propionimidic acid; propionamide;
INChI
InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

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   195  
Energy 298.15K   167  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   174  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  171 
Rotational Constants rotational constants  175 
Point Group  177 
Vibrations Vibrational Frequencies vibrations  173 
Vibrational Intensities  173 
Zero-point energies  173 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole  151 
Quadrupole quadrupole  145 
Polarizability polarizability  129 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1