Formyl Fluoride

Three theoretical calculations were completed for the formyl fluoride molecule; the basis sets used were 6-21G, 6-31G, and DZV.

Bond Lengths

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	Figure 1: The bond lengths measured via DZV basis set for formyl fluoride

The theoretical bond lengths calculated via three levels of theory is displayed below in Table 1.

Table 1: The bond lengths of formyl flouride calculated for each basis set.

Atoms	6-21G	6-31G	DZV
Fluorine-Carbon	1.35	1.36	1.37
Oxygen-Carbon	1.18	1.18	1.19
Hydrogen-Carbon	1.07	1.07	1.07

All measurements are in Angstroms (Å)

Figure 1 shows the bond lengths of formyl fluoride for the double zeta valence (DZV) basis set.

Table 2: The experimental bond length of formyl fluoride.

Atoms	Experimental¹
Fluorine-Carbon	1.338
Oxygen-Carbon	1.181
Hydrogen-Carbon	1.095

All measurements are in Angstroms (Å)

Bond Angles

The bond angles were calculated via three levels of theory and is shown in table 3.

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	Figure 2:The bond angles measured via DZV basis set for formyl fluoride

Table 3: The bond angles of formyl fluoride for each basis set.

Atoms	6-21G	6-31G	DZV
O=C-F	122.4°	122.1°	122.0°
H-C=O	127.6°	127.8°	128.4°
F-C-H	110.1°	110.1°	109.6°

Figure 2 shows the bond angles calculated from the DZV basis set.

Table 4: The experimental bond angles of formyl fluoride.

Atoms	Experimental²
O=C-F	122.8°
H-C=O	127.3°
F-C-H	109.9°

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	Figure 3:Formyl Fluoride HOMO Display.

HOMO

The highest occupied molecular orbital (HOMO) is the furthest shell from the nucleus that contains electrons in an atom or molecule.

Figure 3 shows the calculated HOMO of the formyl fluoride molecule. This was calculated using the DZV basis set.

LUMO

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	Figure 4: Formyl Fluoride LUMO Display

The lowest unoccupied molecular orbital (LUMO) is the closest vacant electron shell to the nucleus.

Figure 4 shows the calculated LUMO of the formyl fluroide molecule. This was calculated using the DZV basis set.

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	Figure 5: Formyl Fluoride Electrostatic Potential Map

Electrostatic Potential

The electrostatic potential map in figure 5 shows the regions of electron density. The darker red region surrounding the fluorine atom in the molecule has a higher electron density than the lighter red region around the oxygen and the blue region around the hydrogen atom.

The electrostatic potential qualitatively illustrates the next to sections where the calculated partial atomic charges and dipole moment vectors of the formyl fluoride molecule are shown.

In addition, the electrostatic potential map displays the relative charge distribution and shape of the molecule.

Those two specific points, relative charge distribution and shape of the molecule, are corroborated in the relative shape of the HOMO figure and the polarity of the molecule in the calculated dipole moment.

Partial Atomic Charges

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	Figure 6: Partial Atomic Charge of Formyl Fluoride

The partial atomic charge for formyl fluoride shows the distribution of electrons along the connected atoms. From the calculated partial atomic charge, the charge on the hydrogen is 0.218885, the charge on the oxygen atom is -0.282375, the charge on the carbon atom is 0.392207, and the charge on the fluorine atom is -0.328718.

Figure 6 displays the partial atomic charges of each of the atoms in formyl fluoride.

The dipole moment then is shown by the vectors in figure 7 in the section below.

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	Figure 7: Dipole Moment Vectors of Formyl Fluoride

Dipole Moment

Table 5: The experimental and calculated dipole moments of formyl fluoride.

	Dipole Moment (D)
6-21G	2.487920
6-31G	2.753091
DZV	2.879275
Experimental³	2.020

Vibrational Frequencies

The vibrational frequencies of formyl fluoride can be seen by clicking the link below that shows the calculated vibrational frequencies from the DZV basis set.

Vibrational Frequencies

References

1. http://cccbdb.nist.gov/ . Geometries. Experimental geometry data for a given species. HFCO.
2. http://cccbdb.nist.gov/ . Geometries. Experimental geometry data for a given species. HFCO.
3. http://cccbdb.nist.gov/ . Dipole. Experimental data. HFCO.

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Formyl Fluoride

Bond Lengths

Bond Angles

HOMO

LUMO

Electrostatic Potential

Partial Atomic Charges

Dipole Moment

Vibrational Frequencies

References

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