Geometry Optimization of Bromobenzene

Bond Lengths using 321-G Optimization

Bond length calculations for 321-G optimization.
    Lowest optimized bond lengths recorded.

Bond Lengths using 631-G Optimization

Bond length calculations for 631-G optimization.
    Carbon-Carbon bonds are .01 angstrom longer (1.39).
    Bromine to Carbon bond is .01 angstrom longer (1.94).

Bond Lengths using DZV Optimization

Bond length calculations for DZV optimization.
    Bond lengths are unchanged from 631-G.

Bond Angles using 321-G Optimization

Bond Angle calculations for 321-G calculations.

Bond angles using 631-G Optimization

Bond Angle calculations for 631-G optimization.
    Bromine to carbon bond angle increased .02 (119.8).
    Carbon-Carbon bonds adjacent to Bromine changed to allow Bromine Carbon bond angle change.
    Carbon-hydrogen bond adjacent to Bromine decreased .02 (120.4).
    Carbon-hydrogen bonds furthest from Bromine increased .01 (120.2).

Bond angles using DZV Optimization

Bond angle calculations for DZV Optimization
    Bromine Carbon bond angle decreased .05 to 119.3
    Carbon Carbon bond angles adjacent to Bromine decreased .01 to 119.4

    The hydrogen to carbon bonds near the Bromine are going to be pulled closer to Bromine's electron density, which makes these bond angles smaller on the Bromine side.

Highest Occupied Molecular Orbitals (HOMO)

Highest Occupied Molecular Orbital diagram for Bromobenzene. 
    Shows bonding orbitals on the carbon ring.  Anti bonding orbitals between bromine and carbon ring.

Lowest Unocupied Molecular Orbitals (LUMO)

Lowest Unoccupied Molecular Orbital (LUMO).  Extra electron density will destabilize the molecule because the orbitals are antibonding.

High Energy Orbital Diagram of Bromobenzene

Highest Energy orbital of Bromobenzene, showing antibonding orbitals. 

Electrostatic Potential Map

Potential Energy cloud of Bromobenzene with bonding orbitals shown.  Shows highest electron density in the center of the ring.  This is probably due to resonance stabilizing of the electron density.

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Based on template by A. Herráez as modified by J. Gutow
Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 1, 2011.