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

All data (experiment and calculated) in the CCCBDB for CH2CHCONH2 (Acrylamide)

Other names
2-Propenamide; Acrylamide; Acrylic amide; Akrylamid; Amid kyseliny akrylove; Ethylenecarboxamide; Propenamide; Rcra waste number U007; Vinyl amide; UN 2074;
INChI
InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(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   206  
Energy 298.15K   175  
Atomization Enthalpy 298.15K x170x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   197  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  167  
Internal Coordinates bond lengths bond angles  167 
Products of moments of inertia moments of inertia x184x
Rotational Constants rotational constants x189x
Point Group  191 
Vibrations Vibrational Frequencies vibrations x188x
Vibrational Intensities  187 
Zero-point energies x188x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   160  
Dipole dipole  162 
Quadrupole quadrupole  156 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1