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

All data (experiment and calculated) in the CCCBDB for CH3CONH2 (Acetamide)

Other names
Acetamide; Acetic acid amide; Acetimidic acid; Amid kyseliny octove; Ethanamide; Methanecarboxamide; NCI-C02108;
INChI
InChI=1/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

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 x    
Energy 0K   249  
Energy 298.15K   215  
Atomization Enthalpy 298.15K x212x
Atomization Enthalpy 0K x217x
Entropy (298.15K) entropy x186x
Entropy at any temperature   186  
Integrated Heat Capacity integrated heat capacity x186x
Heat Capacity (Cp) Heat capacity  186 
Nuclear Repulsion Energy   213  
HOMO-LUMO Energies HOMO energies   202  
Barriers to Internal Rotation internal rotation x21x
Geometries Cartesians x185  
Internal Coordinates bond lengths bond angles x185x
Products of moments of inertia moments of inertia x195x
Rotational Constants rotational constants x200x
Point Group  203 
Vibrations Vibrational Frequencies vibrations x193x
Vibrational Intensities  191 
Zero-point energies  193 
Vibrational scaling factors  
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   164  
Dipole dipole x165x
Quadrupole quadrupole  162 
Polarizability polarizability  143 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1