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

All data (experiment and calculated) in the CCCBDB for C6H6 (Fulvene)

Other names
1,3-Cyclopentadiene, 5-methylene-; Fulvene;

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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   207  
Energy 298.15K   174  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  162 
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   200  
HOMO-LUMO Energies HOMO energies   119  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x178  
Internal Coordinates bond lengths bond angles x177x
Products of moments of inertia moments of inertia x187x
Rotational Constants rotational constants x193x
Point Group  196 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  186 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole x135x
Quadrupole quadrupole  128 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1