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

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

Other names
[6]Annulene; Benzeen; Benzen; Benzene; Benzin; Benzine; Benzol; Benzole; Benzolene; Benzolo; Bicarburet of hydrogen; Carbon oil; Coal naphtha; Cyclohexatriene; Fenzen; Mineral naphtha; Motor benzol; NCI-C55276; Nitration benzene; Phene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Rcra waste number U019; UN 1114;
INChI
InChI=1/C6H6/c1-2-4-6-5-3-1/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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   201  
Energy 298.15K   185  
Atomization Enthalpy 298.15K x179x
Atomization Enthalpy 0K x177x
Entropy (298.15K) entropy x169x
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity x169x
Heat Capacity (Cp) Heat capacity x169x
Nuclear Repulsion Energy   187  
HOMO-LUMO Energies HOMO energies   178  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x158  
Internal Coordinates bond lengths bond angles x158x
Products of moments of inertia moments of inertia x177x
Rotational Constants rotational constants x182x
Point Group  184 
Vibrations Vibrational Frequencies vibrations x183x
Vibrational Intensities  181 
Zero-point energies x183x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x154x
Quadrupole quadrupole x149x
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1