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

All data (experiment and calculated) in the CCCBDB for C5H4O2 (furfural)

Other names
2-Furancarboxaldehyde; 2-Furaldehyde; a-Furole; Fural; Furaldehyde; Furale; Furancarbonal; Furfuraldehyde; Furfurylaldehyde; Furfurole; Furole; 2-Formylfuran; 2-Furanaldehyde; 2-Furancarbonal; 2-Furfural; 2-Furfuraldehyde; 2-Furylaldehyde; Furol; 2-Furylmethanal; UN 1199; furan-2-carbaldehyde;
INChI
InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

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   386  
Energy 298.15K   19  
Atomization Enthalpy 298.15K x16x
Atomization Enthalpy 0K  347 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   384  
HOMO-LUMO Energies HOMO energies   383  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  383  
Internal Coordinates bond lengths bond angles  383 
Products of moments of inertia moments of inertia  367 
Rotational Constants rotational constants  381 
Point Group  386 
Vibrations Vibrational Frequencies vibrations  401 
Vibrational Intensities  401 
Zero-point energies  401 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   247  
Dipole dipole  247 
Quadrupole quadrupole  247 
Polarizability polarizability  248 
Other results Spin   0  
Number of basis functions   30  
Diagnostics   0  
Conformations   2 x