Anisole

The three levels ab initio theory of geometry optimization can be seen in a live display by clicking the buttons below. The DZV level of theory was best, because it used the largest basis set size. The experimental bond lengths and angles were unable to be found.

6-21G Bond Lengths

621-G Bond Angles

631-G Bong Lengths

631-G Bong Angles

DZV Bond Lengths

DZV Bong Angles

The HOMO or highest occupied molecular orbital is shown in a live display using the DZV level of theory.

The LUMO or the lowest occupied molecular orbital is shown in a live display using the DZV level of theory.

The molecular electrostatic potential is shown using the DZV level of theory. This live display shows the electrostatic potential at a certain point of the molecule with red meaning a negative potential and blue meaning a positive potential.

The partial atomic charges are shown in a live display using the DZV level of theory with the corresponding value on each atom.

The dipole moments were calculated using different levels of ab initio theory compared to the literature values shown in Table 2.

Table 2: Dipole Moments
Theory	Dipole Strength (Debye)
AM1	1.249260
621-G	1.613140
631-G	1.684253
DZV	1.737439
Literature	1.262 ¹

More details can be seen by going to the Vibrational Calculations page.

UV-vis Absorption Peak Positions

Transition	DZV Absorption Peak Positions (cm^-1)
Ground state to excited state 1	49937.03
Ground state to excited state 2	52302.85
Ground state to excited state 3	66941.10
Ground state to excited state 4	68355.19
Ground state to excited state 5	74313.80
Ground state to excited state 6	77413.98
Ground state to excited state 7	78065.04
Ground state to excited state 8	81054.90
Ground state to excited state 9	83399.98
Ground state to excited state 10	84102.11

HF

NFH2

Vibrational Calculations

Home Page

References:
1 http://cccbdb.nist.gov/ , listing of experimental data for C6H5OCH3 (anisole), dipole moment

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

Page skeleton and JavaScript generated by export to web function using Jmol 12.2.34 2012-08-09 20:37 on Feb 25, 2013.

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