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This page shows the vibration, geometries, and different physical properties of m-dichlorobenzene.
Click Here to go to the
Introduction Page.
Calculated Vibrations compared to IR Spectrum
Link for
Dichlorobenzene IR Spectrum
The following vibration tabs are the calculated DZV values and pictures
for m-dichlorobenzene. They each correlate with the peaks in the IR
Spectrum above starting from the left of the graph and going right. Some
vibration numbers are missing because they are similar to other
vibrations and are included in other peaks. Some of the calculated
vibrational energies are shifted compared to the IR Spectrum graph.
Calculated Vibrational Energies and their Respective Images:
The calculated energy for Vibration 2 was 3450.0cm^-1. This vibration is represented by the first peak on the left of the graph.
The calculated energy for Vibration 7 was 1623.96cm^-1. This vibration
is represented by the next four small peaks in the IR graph.
The calculated energy for Vibration 8 was 1564.66cm^-1. This vibration
is represented by the first largest peak on the left of the graph.
The calculated energy for Vibration 9 was 1447.6cm^-1. This vibration is
represented by the second largest peak on the left of the graph.
The calculated energy for Vibration 10 was 1340.89cm^-1. This vibration is represented by the third large peak on the
left of the graph, which is not as large as the other two.
The calculated energy for Vibration 11 was 1282.05cm^-1. This vibration is represented by the four little peaks on the graph.
The calculated energy for Vibration 12 was 1224.9cm^-1. This vibration
is represented by the large peak to the right of the four small peaks
for Vibration 11.
The calculated energy for Vibration 19 was 1030.93cm^-1. This vibration
is represented by the second large peak to the right of the Vibration 12
peak.
The calculated energy for Vibration 20 was 909.98cm^-1. This vibration
is represented by the medium sized peak between the large peaks of
Vibration 19 and Vibration 21.
The calculated energy for Vibration 21 was 809.42cm^-1. This vibration
is represented by the large peak that is after the peak for Vibration
20.
The calculated energy for Vibration 22 was 723.03cm^-1. This vibration
is represented by one of the largest peaks that is between two other
large peaks.
The calculated energy for Vibration 23 was 589.99cm^-1. This vibration
is represented by the third large peak which is the last large peak on
the right of the graph.
The calculated energy for Vibration 26 was 407.27cm^-1. This vibration
is represented by the last peak on the right of the graph.
Partial Atomic Charges
This shows the partial charges for the DZV calculations. As you can see,
the partial charges of the top three carbons are more negative than
chlorine. This is because they are bonded to hydrogen, which is a
positive partial charge while chlorine is bonded to partially negative
carbons. The bottom carbon that is bonded to a hydrogen is less negative
than the other carbons because it is close to the more negatively
charged chlorine.
Electrostatic Potential
This image shows the electron probability density where red signifies a
higher probability of finding an electron and blue signifies a lower
probability. The ring structure is a conjugated pi system and has a
higher electron probability density. Chlorine is more electronegative
than the carbon and hydrogen atoms, so has a high electron probability
density compared to each individual atom.
Orbitals
This is the highest occupied molecular orbital, which means that this
state is the highest energy of all possible orbitals and has two
electrons in each orbit. This orbit is the 37th orbital.
This is the lowest unoccupied molecular orbital, which means that this
state is the next lowest orbital structure an electron could transition
to from the HOMO level. This is the 38th molecular orbit for
m-dichlorobenzene.
Geometry Optimizations
We could not find the correct geometry of m-dichlorobenzene, so we will
use chlorobenzene as a substitute as a comparison to our geometries
since it is close to our molecule.
This is the geometry for the DZV basis set, which was our last calculation.
This is the geometry for the 6-21G basis set, which was our second calculation after the AM1 basis set.
This is the geometry for the AM1 basis set, which was our first
calculation. This seemed to be our best calculation that was closest to
the actual values. This may be because we used chlorobenzene as a
reference for our actual values instead of our molecule of
m-dichlorobenzene.
This is the geometry for the 6-31G basis set, which is our third calculation after the 6-21G basis set.
|
Actual
|
AM1
|
6-21G
|
6-31G
|
DZV
|
Cl-C1 bond
length
|
0.1725nm
|
0.17nm
|
0.181nm
|
0.181nm
|
0.18nm
|
C4-C5 ring
bond length
|
0.1399nm
|
0.14nm
|
0.138nm
|
0.139nm
|
0.139nm
|
C5-H bond
length
|
0.1082nm
|
0.11nm
|
0.107nm
|
0.107nm
|
0.107nm
|
Cl-C1-C6 bond
angle
|
119.8degrees
|
119.7degrees |
119.2degrees |
119.3degrees |
119.2degrees |
C4-C5-C6 ring
bond angle
|
120.4degrees |
120.6degrees |
120.5degrees |
120.6degrees |
120.7degrees |
H-C4-C5 ring
bond angle
|
120.1degrees |
120.2degrees |
121degrees |
120.9degrees |
120.7degrees |
UV-Vis Spectrum
Click here to look at the
chlorobenzene UV-Vis Spectrum
from NIST. We could not find a UV-Vis Spectrum for the
m-dichlorobenzene, and the UV-Vis for the chlorobenzene is out of range
for our calculations to compare to.
Here are the values that we expected our molecule to have a peak in a
UV-Vis Spectrum. The wavelengths with the highest oscillator strengths
were chosen as each level of theory.
Level of Theory
|
Peak1
|
Peak 2
|
Peak 3
|
6-21G
Wavelength
|
144.3141nm
|
142.1497nm
|
141.0028nm
|
6-21G Oscillator Strength
|
1.405730
|
0.916950
|
0.198091
|
6-31G Wavelength
|
149.9738nm
|
144.8255nm
|
|
6-31G Oscillator Strength
|
1.505658
|
1.122599
|
|
DZV Wavelength
|
150.1355nm
|
149.0030nm
|
|
DZV Oscillator Strength
|
1.490002
|
1.156314
|
|
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