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Monofluoroamine (NH₂F)

The geometry optimizations for the three highest levels of theory are shown below. The following views show both the bond lengths and angles.

6-21G was the lowest level of theory used for geometry optimization.

6-31G was the next highest level of theory used for geometry optimization.

DZV was the highest level of theory used for geometry optimization.

In Table 1, the bond lengths can be compared to their literature values. Table 2 can be used to compare the bond angles.⁵

Table 1: Bond lengths from NIST database.

Bond Type	Bond Length (angstroms)
N-H	1.0085
N-F	1.3828

Table 2: Bond angles from NIST database.

Bond Type	Bond Angle (degrees)
F-N-H	103.401
H-N-H	105.393
F-N-H	103.401

The partial atomic charge on each atom is shown here. They are created by the asymmetric distribution of electrons in a chemical bond.

This is the highest occupied molecular orbital at orbital seven. The orbitals were determined by totaling the number of electron in the molecule and dividing by two.

This is the lowest occupied molecular orbital at orbital eight. This orbital would be the next occupied if the molecule were excited with an adequate amount of energy.

This is the electrostatic potential of the molecule. The red areas represent the lowest potentials and blue represent the highest potentials. Intermediate colors represent intermediate potentials.

The vibrational frequencies were calculated using the highest level of theory. These frequencies would be the peaks on an infrared spectroscopy spectrum of monofluoroamine. Table 3 lists these frequencies in comparison with literature values.⁶

Table 3: Tabulated values for the frequencies and types of modes of each kind.

Type of mode	DZV Frequency (cm^-1)	Literature Frequency (cm^-1)
NF stretch	1015.86	934
NH₂ wag	1255.06	1244
NH₂ scissor	1787.07	1568
NH₂ symmetric stretch	3730.38	3269
NH₂ asymmetric stretch	3876.36	3346

The following buttons show the calculated vibrational frequencies using DZV. Clicking them will show each type of vibration for the molecule.

The dipole moment was calculated at five different levels of theory to determine the best value. The best theory was DZV with a diffusion of 100 which gave 2.610 debyes. When compared the a literature value of 2.615 debyes, the error was 0.191%.⁷ Table 4 lists the results from each theory.

Table 4: Tabulated values for the dipole moment in monofluoroamine. Note that the diffusion was a variation on #D heavy atom polarization functions, #F heavy atom polarization functions, and # light atom polarization functions.

6-21G	6-31G	PM3	AM1	DZV	Diffusion (#D, #F, # light)
2.837	3.043	1.916	2.138	3.105	No diffusion
2.846	2.549			2.610	100
Error	2.516			2.580	110
2.776	2.534			2.589	101

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

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

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.15_2015.07.09 2015-07-09 22:22 on Mar 6, 2016.

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