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

All data (experiment and calculated) in the CCCBDB for C5H6O (3-Methylfuran)

Other names
Furan, 3-methyl-;
INChI
InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3

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   277  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   278  
HOMO-LUMO Energies HOMO energies   268  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  268  
Internal Coordinates bond lengths bond angles  268 
Products of moments of inertia moments of inertia  253 
Rotational Constants rotational constants  260 
Point Group  279 
Vibrations Vibrational Frequencies vibrations  259 
Vibrational Intensities  252 
Zero-point energies  259 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   178  
Dipole dipole  237 
Quadrupole quadrupole  209 
Polarizability polarizability  178 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   0  
Conformations   1