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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.
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