return to home page

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   182  
Energy 298.15K   159  
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   179  
HOMO-LUMO Energies HOMO energies   180  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles x179x
Products of moments of inertia moments of inertia x171x
Rotational Constants rotational constants x178x
Point Group  180 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  177 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   125  
Dipole dipole x126x
Quadrupole quadrupole  124 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   0  
Conformations   1