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

All data (experiment and calculated) in the CCCBDB for C6H5Cl (chlorobenzene)

Other names
Chlorobenzen; Monochlorobenzene; Chlorobenzene,mono-; Monochloorbenzeen; Chloorbenzeen; Chlorobenzene; Monochlorbenzol; Chlorbenzene; Benzenechloride; Chlorobenzenu; Clorobenzene; MCB; Monoclorobenzene; Monochlorbenzene; PhenylChloride; Benzene, chloro-; Chlorobenzol; Chlorbenzol;
INChI
InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

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   200  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x179x
Atomization Enthalpy 0K  177 
Entropy (298.15K) entropy  188 
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity  188 
Heat Capacity (Cp) Heat capacity  188 
Nuclear Repulsion Energy   189  
HOMO-LUMO Energies HOMO energies   183  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x180  
Internal Coordinates bond lengths bond angles x180x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x190x
Point Group  191 
Vibrations Vibrational Frequencies vibrations x190x
Vibrational Intensities  189 
Zero-point energies x190x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  181 
Quadrupole quadrupole  133 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   4  
Conformations   1