(HF)2

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Bimolecular Hydrogen Fluoride Compound

To create the diatomic hydrogen fluoride molecule, the structure was built using the Avogadro software. A molecular mechanics geometry optimization was ran to get it as close to its optimized configuration before moving to a different software. MacMolPlt was then used to run a RHF geometry optimization for a 6-31G basis set with its initial guess set to Huckel. A CCD basis set was ran the same way using the 6-31G as a starting point and finally a CCT basis set using the CCD as a starting point. This concluded in the "best" optimized geometry for the molecule.

The optimized geometry of the molecule was uploaded to Jmol where the molecular electrostatic potential was mapped out onto the molecule's surface.

Insert more information for “HF_ElectrostaticPotential” here.

The lengths of all of the bonds were then calculated along with the angle of the three atoms in the FHF bond that was being measured. The last hydrogen and the fluoride it was attached to were translated together because the measurement that was needed were for the other two bonds and their bond angle. The second bond angle that is not displayed in the image that has the green fluorine at its center has an angle of 121.0 degrees.

The four numbers that are labeled in green are the partial atomic charges for each atom. All of these calculations are for the molecule's most optimized geometry. It is possible to manipulate the color of the labels by right clicking on the structure it gives you when you choose the bond length button and going to color>labels.

By pushing the button below the highest occupied molecular orbitals for the compound are highlighted. In the upper left corner of the picture shown for this structure, there is the orbital that it is, 10 out of 20, and its energy.

The HOMO is the last molecular orbital with the highest energy that contains electrons.

The button below allows you to see the the outlined orbitals of the lowest unoccupied molecular orbital. Because the HOMO was the 10th orbital, this one was the 11th. Its energy is also shown in the upper left corner of the picture.

The LUMO is the orbital right above the HOMO in which it is the lowest orbital that does not contain any electrons.

There were two separate vibrational frequencies calculated for the compound. Each have their own animation although you can see that the two different bonds of each hydrogen fluoride molecule more or less swap motions. The vibrational frequency that corresponds to the animation that appears when you press the button below was 4396.38cm-1.

The second vibrational frequency that correspond with the button below's animation was 4443.32cm-1.

The vibrational frequencies were calculated in MacMolPlt using the molecule's optimized geometry. A numeric method for a Hessian run was used for the vibrational analysis. Four other modes of vibrations were also exhibited by this molecule. The two that are shown are stretching vibrations which are the strongest and have the largest frequency. The four others are all bending vibrations and the have calculated frequencies such as 515.8cm-1, 441.64cm-1, 196.24cm-1, and 139.81cm-1.

You may look at any of these intermediate views again by clicking on the appropriate button.

Page skeleton and JavaScript generated by the Export to Web module of Jmol 14.31.24 2021-01-13 21:13 on Mar 1, 2021.

Based on a template by A. Herráez and J. Gutow

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