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

All data (experiment and calculated) in the CCCBDB for C5H6O (2-methylfuran)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   282  
Energy 298.15K   10  
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   283  
HOMO-LUMO Energies HOMO energies   278  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  278  
Internal Coordinates bond lengths bond angles  278 
Products of moments of inertia moments of inertia  217 
Rotational Constants rotational constants  224 
Point Group  284 
Vibrations Vibrational Frequencies vibrations  222 
Vibrational Intensities  217 
Zero-point energies  222 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   183  
Dipole dipole  243 
Quadrupole quadrupole  211 
Polarizability polarizability  155 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   2 x