## BH(OH)2

 H6 O3 - H4 \ / O1 - B2 \ H5
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

O1 charge=-0.650
B2 charge= 0.582
O3 charge=-0.661
H4 charge= 0.409
H5 charge=-0.130
H6 charge= 0.450
with a dipole moment of 1.64652 Debye

## Bond Lengths:

between O1 and B2: distance=1.374 ang___ between O1 and O3: distance=2.378 ang___
between O1 and H6: distance=0.978 ang___ between B2 and O3: distance=1.385 ang___
between B2 and H5: distance=1.208 ang___ between O3 and H4: distance=0.973 ang___
between O3 and H5: distance=2.276 ang___

## Bond Angles:

for O3-B2-O1: angle=118.9 deg___ for H4-O3-B2: angle=112.8 deg___
for H5-B2-O1: angle=118.4 deg___ for H6-O1-B2: angle=111.8 deg___

## Bond Orders (Mulliken):

between O1 and B2: order=1.181___ between O1 and O3: order=-0.126___
between O1 and H6: order=0.844___ between B2 and O3: order=1.101___
between B2 and H5: order=1.049___ between O3 and H4: order=0.852___
between O3 and H5: order=-0.069___

## 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 O1-B2 with 1.9966 electrons
__has 80.22% O 1 character in a sp1.21 hybrid
__has 19.78% B 2 character in a sp2.21 hybrid

2. A bonding orbital for O1-H6 with 1.9865 electrons
__has 74.72% O 1 character in a s0.74 p3 hybrid
__has 25.28% H 6 character in a s orbital

3. A bonding orbital for B2-O3 with 1.9971 electrons
__has 19.55% B 2 character in a sp2.20 hybrid
__has 80.45% O 3 character in a sp1.26 hybrid

4. A bonding orbital for B2-H5 with 1.9895 electrons
__has 41.85% B 2 character in a sp1.62 hybrid
__has 58.15% H 5 character in a s orbital

5. A bonding orbital for O3-H4 with 1.9874 electrons
__has 74.75% O 3 character in a s0.77 p3 hybrid
__has 25.25% H 4 character in a s orbital

9. A lone pair orbital for O1 with 1.9773 electrons

10. A lone pair orbital for O1 with 1.8727 electrons
__made from a p-pi orbital ( 99.93% p 0.07% d)

11. A lone pair orbital for B2 with 0.2408 electrons
__made from a p-pi orbital ( 99.57% p 0.43% d)

12. A lone pair orbital for O3 with 1.9779 electrons

13. A lone pair orbital for O3 with 1.8814 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

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

#### 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 lone pair donor orbital, 9, for O1 with the antibonding acceptor orbital, 88, for B2-O3 is 26.3 kJ/mol.

The interaction of the second lone pair donor orbital, 10, for O1 with the lone pair acceptor orbital, 11, for B2 is 289. kJ/mol.

The interaction of lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 86, for O1-B2 is 21.0 kJ/mol.

The interaction of lone pair donor orbital, 12, for O3 with the antibonding acceptor orbital, 89, for B2-H5 is 22.2 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O3 with the lone pair acceptor orbital, 11, for B2 is 267. 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.

16 ----- 2.290

15 ----- 0.655

14 ----- 0.401

13 ----- -0.481

12 -^-v- -7.879

11 -^-v- -8.134

10 -^-v- -9.007

9 -^-v- -9.546

8 -^-v- -10.71

7 -^-v- -13.52

6 -^-v- -14.20

5 -^-v- -25.01

4 -^-v- -25.83

3 -^-v- -176.0

2 -^-v- -506.9

1 -^-v- -507.0

## 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 = -177.2712280184 Hartrees