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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   282  
Energy 298.15K   237  
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   242  
HOMO-LUMO Energies HOMO energies   238  
Barriers to Internal Rotation internal rotation  14 
Geometries Cartesians x224  
Internal Coordinates bond lengths bond angles x224x
Products of moments of inertia moments of inertia x239x
Rotational Constants rotational constants x244x
Point Group  246 
Vibrations Vibrational Frequencies vibrations x242x
Vibrational Intensities  238 
Zero-point energies x242x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   168  
Dipole dipole x173x
Quadrupole quadrupole x110x
Polarizability polarizability  106 
Other results Spin   0  
Number of basis functions   8  
Diagnostics   5  
Conformations   2 x