B1 - O2
/ \
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= 0.443
O2 charge=-0.577
H3 charge=-0.117
H4 charge=-0.164
H5 charge= 0.415
with a dipole moment of 1.69296 Debye

Bond Lengths:

between B1 and O2: distance=1.370 ang___ between B1 and H3: distance=1.207 ang___
between B1 and H4: distance=1.213 ang___ between O2 and H4: distance=2.243 ang___
between O2 and H5: distance=0.976 ang___

Bond Angles:

for H3-B1-O2: angle=116.3 deg___ for H4-B1-O2: angle=120.4 deg___
for H5-O2-B1: angle=113.0 deg___

Top of page.

Bond Orders (Mulliken):

between B1 and O2: order=1.093___ between B1 and H3: order=1.022___
between B1 and H4: order=1.014___ between O2 and H4: order=-0.051___
between O2 and H5: order=0.853___

Top of page.

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 B1-O2 with 1.9979 electrons
__has 19.18% B 1 character in a sp2.39 hybrid
__has 80.82% O 2 character in a sp1.14 hybrid

2. A bonding orbital for B1-O2 with 1.9994 electrons
__has 7.71% B 1 character in a p-pi orbital ( 98.65% p 1.35% d)
__has 92.29% O 2 character in a p-pi orbital ( 99.93% p 0.07% d)

3. A bonding orbital for B1-H3 with 1.9905 electrons
__has 42.77% B 1 character in a sp1.83 hybrid
__has 57.23% H 3 character in a s orbital

4. A bonding orbital for B1-H4 with 1.9943 electrons
__has 42.07% B 1 character in a sp1.80 hybrid
__has 57.93% H 4 character in a s orbital

5. A bonding orbital for O2-H5 with 1.9888 electrons
__has 74.57% O 2 character in a s0.72 p3 hybrid
__has 25.43% H 5 character in a s orbital

8. A lone pair orbital for O2 with 1.9821 electrons
__made from a sp1.93 hybrid

-With core pairs on: B 1 O 2 -

Top of page.

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.

Top of page.

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.

12 ----- 3.071

11 ----- 1.909

10 ----- 0.160

9 ----- -1.793

8 -^-v- -7.431

7 -^-v- -9.181

6 -^-v- -9.714

5 -^-v- -11.15

4 -^-v- -14.26

3 -^-v- -25.75

2 -^-v- -175.6

1 -^-v- -507.4

Top of page.

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 = -101.9405732382 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page