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

All data (experiment and calculated) in the CCCBDB for C4H6O (Furan, 2,5-dihydro-)

Other names
1-Oxa-3-cyclopentene; 3-Oxolene; 2,5-dihydrofuran;
INChI
InChI=1/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   199  
Energy 298.15K   177  
Atomization Enthalpy 298.15K  158 
Atomization Enthalpy 0K  157 
Entropy (298.15K) entropy  160 
Entropy at any temperature   160  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   193  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  184  
Internal Coordinates bond lengths bond angles x184x
Products of moments of inertia moments of inertia  186 
Rotational Constants rotational constants  193 
Point Group  194 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  192 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole x122x
Quadrupole quadrupole  119 
Polarizability polarizability  121 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   5  
Conformations   1