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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   408  
Energy 298.15K   21  
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   406  
HOMO-LUMO Energies HOMO energies   405  
Barriers to Internal Rotation internal rotation  13 
Geometries Cartesians  405  
Internal Coordinates bond lengths bond angles  405 
Products of moments of inertia moments of inertia  387 
Rotational Constants rotational constants  403 
Point Group  408 
Vibrations Vibrational Frequencies vibrations  421 
Vibrational Intensities  421 
Zero-point energies  421 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   257  
Dipole dipole x260x
Quadrupole quadrupole  255 
Polarizability polarizability  258 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   0  
Conformations   2 x