HBr
The first molecule that calculations were run on was HBr due to
the fact that it was the simplest molecule and would take the least
amount of time. A geometry optimization was run first, followed by a
dipole moment calculation and a potential energy vs. bond length
calculation.
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Jmol0 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Figure 1.1 (HBr)
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Figure 1.1 to the right is the result from the geometry optimization.
The calculation yielded a result of 1.42 Angstroms. The literature value
for bond length is 1.4144 giving an error of .4%.
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Jmol1 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Figure 1.2 (HBrVib2635.36)
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Figure 1.2 to the left shows the only vibrational mode of HBr at 2635.36 cm^-1.
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Jmol2 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Figure 1.3 (HBrHOMO)
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Figure 1.3 shows the highest occupied molecular orbital.
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Jmol3 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Figure 1.5 (HBrLUMO)
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Figure 1.4 shows the lowest unoccupied molecular orbital.
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Jmol4 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Figure 1.6 (HBr Electrostatic Potential)
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Figure 1.6 shows the electrostatic potential of HBr.
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Jmol5 will appear here.
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CLICK IMAGE TO ACTIVATE 3D Figure 1.7 (HBr Partial Atomic Charge)
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Figure 1.7 shows the partial atomic charge on each of the atoms in HBr.
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Molecular Orbital Diagram
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Energy
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Bonding State
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sp
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.1362
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Anti Bonding
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p
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-.4349
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Non Bonding
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sp
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-.5758
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Bonding
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s
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-1.0317
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Non Bonding
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Level of Calculation
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Dipole Moment (Debye)
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3-21
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1.316824
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6-31
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1.432530
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DZV
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1.501778
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Experimental dipole moment is .82
D.
(This came from the NIST database.) This shows that the larger bases
set the worst the data. A dipole moment optimization calculation was
done using defuse functions. The best estimate of the dipole moment was
given using a 203 combination on the 3-21 bases set, giving us a value
of .831327 D.
Potential energy vs.
With an increase in the basis set the potential energy of the bond stretch increased.
Intro Page.
Ethylene.
Benzoic Acid.
Based on template by A. Herráez as modified by J. Gutow
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