CHEM260_Lab_07_hll14

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University of British Columbia *

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CHEM 154

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Chemistry

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Dec 6, 2023

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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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