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

All data (experiment and calculated) in the CCCBDB for CHONH2 (formamide)

Other names
Amid kyseliny mravenci; Formimidic acid; formamide; Formimidic acid; Methanamide; Amid kyseliny mravenci; Methanamide; Carbamaldehyde; Carbamaldehyde;
INChI
InChI=1/CH3NO/c2-1-3/h1H,(H2,2,3)

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   251  
Energy 298.15K   236  
Atomization Enthalpy 298.15K x221x
Atomization Enthalpy 0K  224 
Entropy (298.15K) entropy  201 
Entropy at any temperature   201  
Integrated Heat Capacity integrated heat capacity  201 
Heat Capacity (Cp) Heat capacity  201 
Nuclear Repulsion Energy   211  
HOMO-LUMO Energies HOMO energies   206  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x194  
Internal Coordinates bond lengths bond angles x194x
Products of moments of inertia moments of inertia x209x
Rotational Constants rotational constants x213x
Point Group  215 
Vibrations Vibrational Frequencies vibrations x212x
Vibrational Intensities  208 
Zero-point energies x212x
Vibrational scaling factors x
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  151 
Quadrupole quadrupole x93x
Polarizability polarizability  89 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   5  
Conformations   2 x