Use the B3LYP6 31Gd method You can choose the calculation method Optimize Vib

Use the b3lyp6 31gd method you can choose the

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frequencies for them. Use the B3LYP/6-31G(d) method. You can choose the calculation method “Optimize + Vib Freq”. If you scroll down on the output screen there is a magnifiying glass next to “IR Spectrum” that will show you the calculated spectrum. Attach your calculated vibrational spectra as well as experimental gas spectra (from NIST Webbook). Comment on whether you could identify each of these
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compounds if you were given an experimental spectrum and had to compare with the calculated plots. 5. Use the Moller Plesset 2 (MP2) theory (a very accurate method) to obtain the optimized geometry, vibrational frequency, dipole moment, and acidity (HF à H + + F - ) of HF (hydrogen fluoride). Note that the energy of H + is zero since there are no electrons – no need to run this calculation to calculate the acidity of HF! Use the following basis sets. STO-3G, 3-21G, 6-31G(d), 6-311+G(2d,p), and cc- pVDZ. Make a chart with the following data for each basis set: bond-distance, dipole moment, frequency, timing, and acidity energy. The experimental values are 0.9171 Å, 1.91 D, 4139 cm-1, and 1549.8 kJ/mol. What basis set do you consider sufficient for these calculations? The Spreadsheet button may be very helpful to obtain your data from several calculations.
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  • Summer '20
  • Chemistry, Atom, Electron, Molecule, Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular

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