CHEM260_Lab_07_hll14
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Kiron LEE , 301538888
CHEM260 Lab 07
Part 1
3)
Species
Classification
CO
2
Linear
SF
6
Spherical rotor
XeF
4
Symmetric rotor
HCN
Linear
NH
3
Symmetric rotor
PF
5
Symmetric rotor
C
6
H
6
Symmetric rotor
CH
4
Spherical rotor
C
60
Spherical rotor
HCCH
Linear
H
2
O
Asymmetric rotor
SF
4
Asymmetric rotor
Table 1: Classification of 12 given species using HyperChem
4)
The moment of inertia is 0, 1.68, 1.68 amu Å2 for HCl
5)
Kiron LEE , 301538888
Plot 2: predicted rotational spectrum of HCl at T=10K
Plot 3: predicted rotational spectrum of HCl at T=100K
Plot 4: predicted rotational spectrum of HCl at T=500K
As the temperature increases, more absorbance peaks appear in the graph, and the highest peak
shifts towards a greater wavenumber value. In addition, the absorbance value (y value of the
graph) of the highest absorbance peaks increase with increasing temperature.
Kiron LEE , 301538888
6)
Plot 5: predicted rotational spectrum of HF (I=1.04) at T=500K
Plot 6: predicted rotational spectrum of HBr (I=2.12) at T=500K
Plot 7: predicted rotational spectrum of HI (I=2.72) at T=500K.
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Kiron LEE , 301538888
6) (continued)
The moments of inertia increases from F<Cl<Br<I (increases down Group VII).
At T=500K, the number of absorbance peaks in the graphs increases from F<Cl<Br<I, and the peaks are
more concentrated and compacted when the moment of inertia is higher. The position of the highest
absorbance peak shifts to lower wavenumbers (smaller x value / to the left of the graph) as the moment of
inertia increases. Also, the absorbance value of the highest peaks of these four species, increases with
increasing moment of inertia.
Part 2
5)
Figure 8: IR Spectrum of CO2
Figure 9: Raman Spectrum of CO2
Kiron LEE , 301538888
8) and 9)
Figure 10: Graph of 1
st
vibration mode of CO2 molecule (Frequency = 659.01 Hz). This
vibration showed up in the IR Spectrum since there is a net change in the dipole moment of the
molecule (A Dipole Derivative Unit Vector is present in the GaussView window).
Figure 11: Graph of 2
nd
vibration mode of CO2 molecule (Frequency = 659.01 Hz). This
vibration showed up in the IR Spectrum since there is a net change in the dipole moment of the
molecule (A Dipole Derivative Unit Vector is present in the GaussView window).
Figure 12: Graph of 3
rd
vibration mode of CO2
Kiron LEE , 301538888
molecule (Frequency = 1427.62 Hz). This vibration showed up in the Raman Spectrum since
there is NO change in the dipole moment of the molecule (A Dipole Derivative Unit Vector is
ABSENT in the GaussView window).
Figure 13: Graph of 4
th
vibration mode of CO2 molecule (Frequency = 2463.50 Hz). This
vibration showed up in the IR Spectrum since there is a net change in the dipole moment of the
molecule (A Dipole Derivative Unit Vector is present in the GaussView window).
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