Benzaldehyde

Benzaldehyde is the only aromatic molecule studied in this experiment. In addition to the computations performed on the other molecules the IR vibrational spectrum was reported and each peak was labeled with a live display of each primary motion associated with it, and a table of UV-Vis absorption peaks and experimental peaks was reported.

	Jmol0 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Optimized geometry and partial atomic charges for benzaldehyde calculated using the DZV ab initio results

The best optimized geometry came from the DZV (Double Zeta Valence) level of ab initio calculations. DZV calculations contained the largest basis set of the computational sets used in this lab and gave the lowest energy geometry of all used levels of calculation. The partial atomic charges were calculated by wxMacMolPlt software and reported in the live display over each atom.

	Jmol1 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Optimized geometry for benzaldehyde calculated using the 6-21G ab initio results

The optimized geometry calculated by the 6-21G computational package live image is shown here.

	Jmol2 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Optimized geometry for benzaldehyde calculated using the 6-31G ab initio results

The optimized geometry calculated by the 6-31G computational package live image is shown here.

	Jmol3 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Benzaldehyde Electrostatic potential for DZV ab initio calculation

This live display shows the electrostatic potential mapped on the molecular surface calculated from the best optimized geometry of the molecule.

	Jmol4 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Benzaldehyde HOMO for DZV ab initio calculation

The highest occupied molecular orbital (HOMO) is shown in the live display. The HOMO is the highest energy level that is occupied by electrons in the molecule.

	Jmol5 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Benzaldehyde LUMO for DZV ab initio calculation

    The lowest unoccupied molecular orbital (LUMO) is shown in the live display. This is the lowest energy orbital that does not contain electrons.



    The benzaldehyde IR spectrum is shown below with each vibrational frequency (labeled A-J) shown as live display underneath. The circled area of the spectrum is not an observed vibration in the molecule, but rather a combination band likely caused by peaks C and G being observed together. Some similar vibrations were observed at the same wavenumber due to the same atoms vibrating at the same time, the best representation of the vibration was chosen as the peak.
Benzaldehyde IR spectrum

	Jmol6 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration A live display

Vibration A is shown here with a wavenumber of 3416.07 cm-1.

	Jmol7 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration B live display

Vibration B is shown here with a wavenumber of 3243.32 cm-1.

	Jmol8 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration C live display

Vibration C is shown here with a wavenumber of 1771.02 cm-1.

	Jmol9 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration D live display

Vibration D is shown here with a wavenumber of 1609.5 cm-1.

	Jmol10 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration E live display

Vibration E is shown here with a wavenumber of 1481.67 cm-1.

	Jmol11 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration F live display

Vibration F is shown here with a wavenumber of 1335.02 cm-1.

	Jmol12 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration G live display

Vibration G is shown here with a wavenumber of 1282.75 cm-1.

	Jmol13 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration H live display

Vibration H is shown here with a wavenumber of 1094.36 cm-1.

	Jmol14 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration I live display

Vibration I is shown here with a wavenumber of 867.94 cm-1.

	Jmol15 will appear here.
	CLICK IMAGE TO ACTIVATE 3D Vibration J live display

Vibration J is shown here with a wavenumber of 709.27 cm-1.

The UV-Vis calculated peaks for benzaldehyde are shown at each level of theory, the values are reported in inverse centimeters.
DZV	6-21G	6-31G
62452.26	65968.30	64074.96
64850.07	68187.83	66534.68

Based on template by A. Herráez as modified by J. Gutow

Page skeleton and JavaScript generated by export to web function using Jmol 14.2.15_2015.07.09 2015-07-09 22:22 on Mar 1, 2016.

Using directory /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
  adding JmolPopIn.js
  ...jmolApplet0
      ...adding benz_DZV_OG_AC.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Benzaldehyde/Benz_DZV.log
         to
      ...compressing large data file to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_DZV.log.gz
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_DZV.log.gz
      ...adding benz_DZV_OG_AC.spt
  ...jmolApplet1
      ...adding benz_621.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Benzaldehyde/Benz_621.log
         to
      ...compressing large data file to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_621.log.gz
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_621.log.gz
      ...adding benz_621.spt
  ...jmolApplet2
      ...adding benz_631.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Benzaldehyde/Benz_631.log
         to
      ...compressing large data file to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_631.log.gz
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_631.log.gz
      ...adding benz_631.spt
  ...jmolApplet3
      ...adding benz_EP.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_EP.spt
  ...jmolApplet4
      ...adding benz_HOMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_HOMO.spt
  ...jmolApplet5
      ...adding benz_LUMO.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_LUMO.spt
  ...jmolApplet6
      ...adding benz_vib_a.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...copying
file:/Users/student/Documents/AL:JF Quant Calc/Benzaldehyde/Benz Vib/Benz_DZV_Vib.log
         to
      ...compressing large data file to
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_DZV_Vib.log.gz
/Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde/Benz_DZV_Vib.log.gz
      ...adding benz_vib_a.spt
  ...jmolApplet7
      ...adding benz_vib_b.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_b.spt
  ...jmolApplet8
      ...adding benz_vib_c.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_c.spt
  ...jmolApplet9
      ...adding benz_vib_d.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_d.spt
  ...jmolApplet10
      ...adding benz_vib_e.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_e.spt
  ...jmolApplet11
      ...adding benz_vib_f.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_f.spt
  ...jmolApplet12
      ...adding benz_vib_g.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_g.spt
  ...jmolApplet13
      ...adding benz_vib_h.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_h.spt
  ...jmolApplet14
      ...adding benz_vib_i.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_i.spt
  ...jmolApplet15
      ...adding benz_vib_j.png
copying and unzipping jsmol.zip directory into /Users/student/Documents/AL:JF Quant Calc/ALJF/Benzaldehyde
      ...adding benz_vib_j.spt