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

All data (experiment and calculated) in the CCCBDB for C6H5Br (bromobenzene)

Other names
Benzene, bromo-; Monobromobenzene; Phenyl bromide; NCI-C55492; UN 2514; bromobenzene;
INChI
InChI=1/C6H5Br/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   169  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x147x
Atomization Enthalpy 0K  147 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   166  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  166  
Internal Coordinates bond lengths bond angles x166x
Products of moments of inertia moments of inertia x160x
Rotational Constants rotational constants x165x
Point Group  167 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  165 
Zero-point energies  165 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   119  
Dipole dipole  119 
Quadrupole quadrupole  119 
Polarizability polarizability  120 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1