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

All data (experiment and calculated) in the CCCBDB for C8H6 (Calicene)

Other names
1,3-Cyclopentadiene, 5-(2-cyclopropen-1-ylidene)-; Pentatriafulvalene; Triapentafulvalene; 5-(2-cyclopropen-1-ylidene)- (7CI); 5-(2-Cyclopropen-1-ylidene)cyclopentadiene;
INChI
InChI=1S/C8H6/c1-2-4-7(3-1)8-5-6-8/h1-6H

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   338  
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  0 
Nuclear Repulsion Energy   339  
HOMO-LUMO Energies HOMO energies   314  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  324  
Internal Coordinates bond lengths bond angles  324 
Products of moments of inertia moments of inertia  316 
Rotational Constants rotational constants  324 
Point Group  340 
Vibrations Vibrational Frequencies vibrations  319 
Vibrational Intensities  309 
Zero-point energies  319 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   209  
Dipole dipole  269 
Quadrupole quadrupole  245 
Polarizability polarizability  209 
Other results Spin   0  
Number of basis functions   29  
Diagnostics   0  
Conformations   1