return to home page

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

All data (experiment and calculated) in the CCCBDB for C4H7NO (Methacrylamide)

Other names
α-Methyl acrylic amide; 2-Methylacrylamide; 2-Methylpropenamide; 2-Propenamide, 2-methyl-; Amid kyseliny methakrylove; Methacryamide; Methacrylamide; Methacrylic acid amide; Methacrylic amide; Methylacrylic amide; Mhoromer bm801; USAF rh-1; alpha-Methyl acrylic amide;
INChI
InChI=1/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(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   172  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  160 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   165  
HOMO-LUMO Energies HOMO energies   158  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  143  
Internal Coordinates bond lengths bond angles  143 
Products of moments of inertia moments of inertia  157 
Rotational Constants rotational constants  161 
Point Group  162 
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   144  
Dipole dipole  145 
Quadrupole quadrupole  141 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   3  
Conformations   1