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

All data (experiment and calculated) in the CCCBDB for C3H7NO (dimethylformamide)

Other names
Formamide, N,N-dimethyl-; DMFA; N-Formyldimethylamine; N,N-Dimethylformamide; Formyldimethylamine; Dimethylforamide; NSC-5356; U-4224; NCI-C60913; UN 2265; DMF;
INChI
InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3

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   210  
Energy 298.15K   13  
Atomization Enthalpy 298.15K x9x
Atomization Enthalpy 0K  182 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   210  
HOMO-LUMO Energies HOMO energies   210  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  210  
Internal Coordinates bond lengths bond angles x210x
Products of moments of inertia moments of inertia  200 
Rotational Constants rotational constants  210 
Point Group  211 
Vibrations Vibrational Frequencies vibrations  220 
Vibrational Intensities  220 
Zero-point energies  220 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   134  
Dipole dipole  134 
Quadrupole quadrupole  134 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   3 x