Al2 singlet state*

Al1 - Al2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

AL1 charge=-0.000
AL2 charge= 0.000
with a dipole moment of 0.00044 Debye

Bond Lengths:

between AL1 and AL2: distance=2.564 ang___

Bond Orders (Mulliken):

between AL1 and AL2: order=1.447___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below.

Hybridization in the Best Lewis Structure

1. A bonding orbital for Al1-Al2 with 1.9992 electrons
__has 91.63% Al 1 character in a s orbital
__has 8.37% Al 2 character in a p3 hybrid

2. A bonding orbital for Al1-Al2 with 2.0000 electrons
__has 50.00% Al 1 character in a p-pi orbital ( 99.45% p 0.55% d)
__has 50.00% Al 2 character in a p-pi orbital ( 99.45% p 0.55% d)

3. A bonding orbital for Al1-Al2 with 1.9992 electrons
__has 8.37% Al 1 character in a p3 hybrid
__has 91.63% Al 2 character in a s orbital

-With core pairs on:Al 1 Al 1 Al 1 Al 1 Al 1 Al 2 Al 2 Al 2 Al 2 Al 2 -

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

17 ----- -1.545

16 ----- -1.847

15 ----- -3.814 14 ----- -3.816

13 -^-v- -3.492

12 -^-v- -6.723

11 -^-v- -9.457

10 -^-v- -69.62 9 -^-v- -69.62

8 -^-v- -69.83
7 -^-v- -69.85
6 -^-v- -69.90 5 -^-v- -69.91

4 -^-v- -107.0 3 -^-v- -107.0

2 -^-v- -1501. 1 -^-v- -1501.

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -484.7914247139 Hartrees

* Our results agree with C.W. Bauschlicher, L. G. M. Pettersson J. Chem. Phys., 1987, 87(4), 2198-204, 2205-13, that the ground state is a triplet state (3Piu is reported to be lower than 3Sigma -g). Therefore, this singlet calculation is for an excited state, but it is not the lowest excited state. Note that the ordering of the orbitals is like that for O2 and not N2 in both this singlet calculation and the triplet calculation!

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