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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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	CLICK IMAGE TO ACTIVATE 3D Figure 1.1 (HBr)

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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	CLICK IMAGE TO ACTIVATE 3D Figure 1.2 (HBrVib2635.36)

Figure 1.2 to the left shows the only vibrational mode of HBr at 2635.36 cm^-1.

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	CLICK IMAGE TO ACTIVATE 3D Figure 1.3 (HBrHOMO)

Figure 1.3 shows the highest occupied molecular orbital.

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	CLICK IMAGE TO ACTIVATE 3D Figure 1.5 (HBrLUMO)

Figure 1.4 shows the lowest unoccupied molecular orbital.

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	CLICK IMAGE TO ACTIVATE 3D Figure 1.6 (HBr Electrostatic Potential)

Figure 1.6 shows the electrostatic potential of HBr.

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	CLICK IMAGE TO ACTIVATE 3D Figure 1.7 (HBr Partial Atomic Charge)

Figure 1.7 shows the partial atomic charge on each of the atoms in HBr.

Molecular Orbital Diagram

	Energy	Bonding State
sp	.1362	Anti Bonding
p	-.4349	Non Bonding
sp	-.5758	Bonding
s	-1.0317	Non Bonding

Level of Calculation	Dipole Moment (Debye)
3-21	1.316824
6-31	1.432530
DZV	1.501778

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.1.8 2014-02-10 21:43: on Feb 25, 2014.

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