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Hydrogen Bromide (HBr) Molecular Orbital Calculations
The button HBr Optimized Geometry will appear in the box below.
The optimized geometry of HBr, based on the Double Zeta Valence (DZV) calculation, can be seen by clicking on the button below.

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The button HBr Bond Length will appear in the box below.
The bond length of Hbr, as determined by the DZV level of theory.

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The button HBr Electrostatic Potential will appear in the box below.
The electrostatic potential of HBr is mapped on the molecule. Red denotes high electron density, and blue denotes low electron density.

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The button HBr HOMO will appear in the box below. The Highest Occupied Molecular Orbital (HOMO) for HBr was calculated using DZV.

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The button HBr LUMO will appear in the box below.
The Lowest Unoccupied Molecular Orbital (LUMO) for HBr was determined with the DZV level of theory.

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The button HBr Partial Atomic Charges will appear in the box below.
The partial charges on hydrogen and bromine are depicted.

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Occupation Number
Energy (Hartrees)
Bonding
Molecular Orbital
0
0.6641
nonbonding
Nonbonding
0
0.1362
antibonding
Antibonding
2
-0.4349
nonbonding
4P3
2
-0.4349
nonbonding
4P2
2
-0.5758
nonbonding
4P1
2
-1.0317
bonding
4S
2
-3.1933
nonbonding
3D5
2
-3.1933
nonbonding
3D5
2
-3.2094
nonbonding
3D3
2
-3.2094
nonbonding
3D2
2
-3.2094
nonbonding
3D1
2
-7.4577
nonbonding
3P3
2
-7.4577
nonbonding
3P2
2
-7.4684
nonbonding
3P1
2
-9.7026
nonbonding
3S
Dipole Moment:

3-21G (D)

6-31G (D)

DZV (D)

1.050075

1.146264

1.097927

0.855275

0.978206

0.950998
(3, 0, 3)
0.893857

0.951680

0.961316

Calculated
0.893857D
Theoretical
0.827D
The best dipole moment was determined to be the value calculated based on the 3-21G optimization.
Calculated Vibrational Frequency: 2635.8 1/cm
Potential
Based on template by A. Herráez as modified by J. Gutow
Page skeleton and JavaScript generated by export to web function using Jmol 12.2.34 2012-08-09 20:37 on Mar 3, 2013.