B2

B1 = B2
The multiplicity is 5.

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

B1 charge= 0.000
B2 charge= 0.000
with a dipole moment of 0.00224 Debye

Bond Lengths:

between B1 and B2: distance=1.538 ang___

Bond Orders (Mulliken):

between B1 and B2: order=2.043___

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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 B1-B2 with 1.0000 electrons
__has 50.00% B 1 character in a sp1.65 hybrid
__has 50.00% B 2 character in a sp1.65 hybrid

2. A bonding orbital for B1-B2 with 1.0000 electrons
__has 50.00% B 1 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 50.00% B 2 character in a p-pi orbital ( 99.80% p 0.20% d)

3. A bonding orbital for B1-B2 with 1.0000 electrons
__has 50.00% B 1 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 50.00% B 2 character in a p-pi orbital ( 99.80% p 0.20% d)

6. A lone pair orbital for B1 with 0.9981 electrons
__made from a sp0.58 hybrid

7. A lone pair orbital for B2 with 0.9981 electrons
__made from a sp0.58 hybrid

-With core pairs on: B 1 B 2 -

Up Electrons

1. A bonding orbital for B1-B2 with 1.0000 electrons
__has 50.00% B 1 character in a sp0.38 hybrid
__has 50.00% B 2 character in a sp0.38 hybrid

-With core pairs on: B 1 B 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. Only the spin up electron orbital energies are given.

11 ----- 2.219

10 ----- 1.614


9 ----- -1.617 8 ----- -1.617


7 -^--- -6.049

6 -^--- -6.302 5 -^--- -6.303


4 -^--- -8.009


3 -^-v- -13.56


2 -^-v- -177.2
1 -^-v- -177.2

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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 = -49.4209829953 Hartrees

This state is the state with highest multiplicity that has the ground state configuration (5Sigmau). There are seven other states with the same ground state configuration. Please see D. C. Harris and M. D. Bertolucci, Symmetry and Spectroscopy Section 5-3, pp 329-30. An excited state with a different configuration is sometimes mistaken for the ground state in General Chemistry texts.

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