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Dimethyl Peroxide

Structure of this molecule.

The best geometry for the highest level of theory are below for the UHF and RHF calculations for bond angle and bond length.

The HOMO and LUMO were calculated and shown below.

The HOMO is molecular orbital 17, which was calculated from the sum of electrons (34) divided by 2.

The LUMO is molecular orbital 18, which is one more orbital from the HOMO.

The UHF and RHF calculations for dimethyl peroxide partial charges are shown below.

The partial charges are derived from the partial positive and negative charges distributed throughout the bonds.

The electrostatic potential is shown below.

The blue is the highest potential, red is the lowest potential, and the green is the intermediate potential.

A IR spectum was not obtained for this molecule. The calculated vibrations are shown below.

This stretch was calculated to 1360 cm^-1 and shows a stretch of the C-O bonds.

This stretch was calculated to 1590 cm^-1 and shows a wag of the C-H bonds.

This stretch was calculated to 3200 cm^-1and shows a stretch of the C-H bonds.

Dipole moments were also calculated and listed in Table 1.

Table 1: List of dipole moments for all level of theory.

Theory Level	Dipole Moment (Debye)
AM1	0.000012
PM3	0.000015
RHF 6-21G	0.000155
RHF 6-31G	0.000155
RHF DZV	0.000168
UHF 6-21G	0.000059
UHF 6-31G	0.000047
UHF DZV	0.000045

The literature states⁴ that there is no dipole moment for dimethyl peroxide due to its symmetry. This then explains why the dipole moments calculated are very small and close to zero.

You may look at any of these intermediate views again by clicking on the appropriate button.

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