## BO33-, borate ion

 O3 \ B1 - O2 / O4
The ion charge is -3.

## Atomic Charges and Dipole Moment

B1 charge= 1.257
O2 charge=-1.420
O3 charge=-1.418
O4 charge=-1.418
with a dipole moment of 0.00519 Debye

## Bond Lengths:

between B1 and O2: distance=1.448 ang___ between B1 and O3: distance=1.447 ang___
between B1 and O4: distance=1.447 ang___

## Bond Angles:

for O3-B1-O2: angle=119.9 deg___ for O4-B1-O2: angle=120.1 deg___

## Bond Orders (Mulliken):

between B1 and O2: order=0.962___ between B1 and O3: order=0.962___
between B1 and O4: order=0.963___

## 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. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for B1-O2 with 1.9980 electrons
__has 20.16% B 1 character in a sp1.99 hybrid
__has 79.84% O 2 character in a sp1.37 hybrid

2. A bonding orbital for B1-O3 with 1.9980 electrons
__has 20.15% B 1 character in a sp1.99 hybrid
__has 79.85% O 3 character in a sp1.36 hybrid

3. A bonding orbital for B1-O4 with 1.9980 electrons
__has 20.16% B 1 character in a sp1.99 hybrid
__has 79.84% O 4 character in a sp1.36 hybrid

8. A lone pair orbital for B1 with 0.3388 electrons
__made from a p-pi orbital (100.00% p)

9. A lone pair orbital for O2 with 1.9724 electrons

10. A lone pair orbital for O2 with 1.9335 electrons
__made from a p-pi orbital ( 99.98% p)

11. A lone pair orbital for O2 with 1.8841 electrons
__made from a p-pi orbital ( 99.97% p)

12. A lone pair orbital for O3 with 1.9724 electrons

13. A lone pair orbital for O3 with 1.9332 electrons
__made from a p-pi orbital ( 99.98% p)

14. A lone pair orbital for O3 with 1.8839 electrons
__made from a p-pi orbital ( 99.97% p)

15. A lone pair orbital for O4 with 1.9724 electrons

16. A lone pair orbital for O4 with 1.9335 electrons
__made from a p-pi orbital ( 99.98% p)

17. A lone pair orbital for O4 with 1.8840 electrons
__made from a p-pi orbital ( 99.97% p)

-With core pairs on: B 1 O 2 O 3 O 4 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 95, for B1-O3 is 57.4 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O2 with the antibonding acceptor orbital, 96, for B1-O4 is 56.9 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for O2 with the lone pair acceptor orbital, 8, for B1 is 249. kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 94, for B1-O2 is 57.3 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the antibonding acceptor orbital, 96, for B1-O4 is 57.2 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for O3 with the lone pair acceptor orbital, 8, for B1 is 249. kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 94, for B1-O2 is 57.0 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O4 with the antibonding acceptor orbital, 95, for B1-O3 is 57.4 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for O4 with the lone pair acceptor orbital, 8, for B1 is 249. kJ/mol.

## 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.

20 ----- 17.65
19 ----- 16.52 18 ----- 16.51
17 ----- 15.66

16 -^-v- 13.10
15 -^-v- 12.03 14 -^-v- 12.03
13 -^-v- 11.75 12 -^-v- 11.75

11 -^-v- 9.723
10 -^-v- 9.361 9 -^-v- 9.356

8 -^-v- 8.125

7 -^-v- -2.942 6 -^-v- -2.950

5 -^-v- -4.178

4 -^-v- -157.3

3 -^-v- -486.7 2 -^-v- -486.7 1 -^-v- -486.7

## 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 = -250.1968861313 Hartrees