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 |
|
0 |
0.1362 |
antibonding |
|
2 |
-0.4349 |
nonbonding |
|
2 |
-0.4349 |
nonbonding |
|
2 |
-0.5758 |
nonbonding |
|
2 |
-1.0317 |
bonding |
|
2 |
-3.1933 |
nonbonding |
|
2 |
-3.1933 |
nonbonding |
|
2 |
-3.2094 |
nonbonding |
|
2 |
-3.2094 |
nonbonding |
|
2 |
-3.2094 |
nonbonding |
|
2 |
-7.4577 |
nonbonding |
|
2 |
-7.4577 |
nonbonding |
|
2 |
-7.4684 |
nonbonding |
|
2 |
-9.7026 |
nonbonding |
3-21G (D) |
6-31G (D) |
DZV (D) |
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1.050075 |
1.146264 |
1.097927 |
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0.855275 |
0.978206 |
0.950998 |
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(3, 0, 3) |
0.893857 |
0.951680 |
0.961316 |
Calculated |
0.893857D |
Theoretical |
0.827D |
Calculated Vibrational Frequency: 2635.8 1/cm
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2012-08-09 20:37 on Mar 3, 2013.