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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   212  
Energy 298.15K   193  
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   201  
HOMO-LUMO Energies HOMO energies   196  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x192  
Internal Coordinates bond lengths bond angles x192x
Products of moments of inertia moments of inertia x197x
Rotational Constants rotational constants x202x
Point Group  203 
Vibrations Vibrational Frequencies vibrations x201x
Vibrational Intensities  200 
Zero-point energies x201x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole x188x
Quadrupole quadrupole  138 
Polarizability polarizability  140 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   4  
Conformations   1