return to home page

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   182  
Energy 298.15K   166  
Atomization Enthalpy 298.15K x168x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity  162 
Nuclear Repulsion Energy   170  
HOMO-LUMO Energies HOMO energies   160  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians  151  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  162 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  162 
Vibrational Intensities  162 
Zero-point energies  162 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole  143 
Quadrupole quadrupole  139 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1