return to home page

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   433  
Energy 298.15K   25  
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   434  
HOMO-LUMO Energies HOMO energies   434  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  434  
Internal Coordinates bond lengths bond angles x434x
Products of moments of inertia moments of inertia  414 
Rotational Constants rotational constants  434 
Point Group  435 
Vibrations Vibrational Frequencies vibrations  444 
Vibrational Intensities  444 
Zero-point energies  444 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   270  
Dipole dipole x324x
Quadrupole quadrupole  299 
Polarizability polarizability  271 
Other results Spin   0  
Number of basis functions   33  
Diagnostics   0  
Conformations   3 x