As2

AS1 E AS2
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

AS1 charge=-0.000
AS2 charge= 0.000
with a dipole moment of 0.00014 Debye

Bond Lengths:

between AS1 and AS2: distance=2.134 ang___

Bond Orders (Mulliken):

between AS1 and AS2: order=2.767___

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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 As1-As2 with 2.0000 electrons
__has 50.00% As 1 character in a s0.73 p3 hybrid
__has 50.00% As 2 character in a s0.73 p3 hybrid

2. A bonding orbital for As1-As2 with 2.0000 electrons
__has 50.00% As 1 character in a p-pi orbital ( 98.92% p 1.08% d)
__has 50.00% As 2 character in a p-pi orbital ( 98.92% p 1.08% d)

3. A bonding orbital for As1-As2 with 2.0000 electrons
__has 50.00% As 1 character in a p-pi orbital ( 98.92% p 1.08% d)
__has 50.00% As 2 character in a p-pi orbital ( 98.92% p 1.08% d)

32. A lone pair orbital for As1 with 1.9977 electrons
__made from a sp0.23 hybrid

33. A lone pair orbital for As2 with 1.9977 electrons
__made from a sp0.23 hybrid

-With core pairs on:A A A A A A A A A A A A A A A A A A A A A A A A A A A A -

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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.

37 ----- 3.140


36 ----- -0.018


35 ----- -3.567 34 ----- -3.568


33 -^-v- -6.559 32 -^-v- -6.559

31 -^-v- -6.882


30 -^-v- -12.23


29 -^-v- -16.61


28 -^-v- -42.30
27 -^-v- -42.39 26 -^-v- -42.39

25 -^-v- -42.51 24 -^-v- -42.51 23 -^-v- -42.51 22 -^-v- -42.51
21 -^-v- -42.52 20 -^-v- -42.52

19 -^-v- -42.63


18 -^-v- -132.9
17 -^-v- -133.0
16 -^-v- -133.1 15 -^-v- -133.1 14 -^-v- -133.1 13 -^-v- -133.1


12 -^-v- -184.1 11 -^-v- -184.1


10 -^-v- -1296. 9 -^-v- -1296. 8 -^-v- -1296. 7 -^-v- -1296. 6 -^-v- -1296. 5 -^-v- -1296.


4 -^-v- -1447. 3 -^-v- -1447.


2 -^-v- -11522 1 -^-v- -11522

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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 = -4471.4879000201 Hartrees

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