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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;
INChI
InChI=1/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2

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      
Energy 0K   184  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x160x
Atomization Enthalpy 0K  162 
Entropy (298.15K) entropy  161 
Entropy at any temperature   161  
Integrated Heat Capacity integrated heat capacity  160 
Heat Capacity (Cp) Heat capacity  160 
Nuclear Repulsion Energy   177  
HOMO-LUMO Energies HOMO energies   95  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x156  
Internal Coordinates bond lengths bond angles x156x
Products of moments of inertia moments of inertia x166x
Rotational Constants rotational constants x170x
Point Group  173 
Vibrations Vibrational Frequencies vibrations x171x
Vibrational Intensities  165 
Zero-point energies  171 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   121  
Dipole dipole x119x
Quadrupole quadrupole  114 
Polarizability polarizability  116 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   1