AsH triplet

AS1 - H2
The multiplicity is 3.

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=-0.061
H2 charge= 0.061
with a dipole moment of 0.44543 Debye

Bond Lengths:

between AS1 and H2: distance=1.557 ang___

Bond Orders (Mulliken):

between AS1 and H2: order=0.973___

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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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

Hybridization in the Best Lewis Structure

Down Electrons

1. A bonding orbital for As1-H2 with 1.0000 electrons
__has 44.94% As 1 character in a s0.29 p3 hybrid
__has 55.06% H 2 character in a s orbital

16. A lone pair orbital for As1 with 0.9999 electrons
__made from a sp0.08 hybrid

17. A lone pair orbital for As1 with 0.9999 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

18. A lone pair orbital for As1 with 0.9999 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

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

Up Electrons

1. A bonding orbital for As1-H2 with 1.0000 electrons
__has 38.65% As 1 character in a s0.52 p3 d0.05 hybrid
__has 61.35% H 2 character in a s orbital

16. A lone pair orbital for As1 with 0.9999 electrons
__made from a sp0.17 hybrid

-With core pairs on: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. Only the spin up electron orbital energies are given.

22 ----- 4.304 21 ----- 4.304

20 ----- 3.563

19 ----- 0.142


18 -^--- -5.776 17 -^--- -5.778


16 -^-v- -8.300


15 -^-v- -15.34


14 -^-v- -42.48 13 -^-v- -42.48
12 -^-v- -42.50
11 -^-v- -42.55 10 -^-v- -42.55


9 -^-v- -133.0
8 -^-v- -133.0 7 -^-v- -133.0


6 -^-v- -184.1


5 -^-v- -1296.

4 -^-v- -1296. 3 -^-v- -1296.


2 -^-v- -1447.


1 -^-v- -11521

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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 = -2236.2802459439 Hartrees

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