This page shows an in-depth analysis of the Hydrogen Fluoride molecule.  All of the Jmol representations are from our best experimental ab initio theory, DZV.  DZV was chosen based on a comparison of the experimental bond lengths from each level of theory to the literature value for the bond length of Hydrogen Fluoride.  This comparison can be seen in the table below.

Table 1: The data presented represents the bond length of Hydrogen Fluoride for each ab initio level of theory as well as the literature value.  The literature value is from NIST.

Level of Theory 3-21G	Bond Length (Angstroms) 0.99
6-31G	0.94
DZV	0.92
Literature Value	0.917

As can be seen from Table 1, the DZV level of theory was the best representation of hydrogen fluoride with a bond length of 0.92 Angstroms, which is only off by 0.003 Angstroms from the literature value.

Potential Energy & Bond Length

                                 Potential Energy vs. Bond Length at Three Levels of Theory

Figure 1: This is a graphical representation of the potential energy versus the bond length of
Hydrogen Fluoride at three levels of theory; 3-21G, 6-31G and DZV.

As seen in Figure 1, the highest potential energy is related to the 3-21G level of theory, the second highest potential energy is related to the 6-31G level of theory, and the lowest potential energy is related to the DZV level of theory.  From these results, it is apparent that the DZV level of theory produced the most accurate experimental structure.


Vibrational Frequency

Table 2: The data presented is a comparison of the experimental vibrational frequency of the DZV level of theory to the literature value for Hydrogen Fluoride.  The literature value is from NIST.

Level of Theory	Vibrational Frequency (cm^-1)
DZV	4234.16
Literature Value	4138

As seen in Table 2, the DZV level of theory was fairly accurate as a representation of the structure of Hydrogen Fluoride.  The vibrational frequency is within a range of 100 cm^-1.



Valence Energy Levels

    Level 1: Bonding
    Level 2: Bonding
    Level 3: Non-bonding
    Level 4: Non-bonding
    Level 5: Non-bonding
    Level 6: Non-bonding

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 12.0.26 2010-11-06 14:33 on Mar 8, 2011.

Using directory /Users/students/Desktop/ Amber & Kyle/ABandKBwebpage/ABandKBwebpageofHF
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding HOMO_of_Hydrogen_Fluoride.png
      ...adding HOMO_of_Hydrogen_Fluoride.spt
  ...jmolApplet1
      ...adding LUMO_of_Hydrogen_Fluoride.png
      ...adding LUMO_of_Hydrogen_Fluoride.spt
  ...jmolApplet2
      ...adding Molecular_Electrostatic_Potential_of_Hydrogen_Fluoride.png
      ...adding Molecular_Electrostatic_Potential_of_Hydrogen_Fluoride.spt
  ...jmolApplet3
      ...adding Dipole_Moment_of_Hydrogen_Fluoride.png
      ...adding Dipole_Moment_of_Hydrogen_Fluoride.spt