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

All data (experiment and calculated) in the CCCBDB for C4H4O (Furan)

Other names
Divinylene oxide; Furan; Furane; Furfuran; Furfurane; NCI-C56202; Oxacyclopentadiene; Oxole; Rcra waste number U124; Tetrole; UN 2389;
INChI
InChI=1/C4H4O/c1-2-4-5-3-1/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 x    
Energy 0K   226  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x191x
Entropy (298.15K) entropy x175x
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity x175x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x175x
Products of moments of inertia moments of inertia x193x
Rotational Constants rotational constants x198x
Point Group  198 
Vibrations Vibrational Frequencies vibrations x198x
Vibrational Intensities  197 
Zero-point energies x198x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   161  
Dipole dipole x167x
Quadrupole quadrupole x106x
Polarizability polarizability  141 
Other results Spin   9  
Number of basis functions   6  
Diagnostics   4  
Conformations   1