## BH3CO

 H3 \ H5 - B1 - C2 = O6 / H4
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=-0.340
C2 charge= 0.439
H3 charge= 0.023
H4 charge= 0.023
H5 charge= 0.024
O6 charge=-0.170
with a dipole moment of 0.86282 Debye

## Bond Lengths:

between B1 and C2: distance=1.502 ang___ between B1 and H3: distance=1.221 ang___
between B1 and H4: distance=1.221 ang___ between B1 and H5: distance=1.221 ang___
between C2 and O6: distance=1.154 ang___

## Bond Angles:

for H3-B1-C2: angle=105.9 deg___ for H4-B1-C2: angle=105.8 deg___
for H5-B1-C2: angle=105.5 deg___ for O6-C2-B1: angle=179.8 deg___

## Bond Orders (Mulliken):

between B1 and C2: order=0.776___ between B1 and H3: order=0.958___
between B1 and H4: order=0.958___ between B1 and H5: order=0.957___
between C2 and O6: order=2.079___

## 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-C2 with 1.9885 electrons
__has 33.95% B 1 character in a s0.80 p3 hybrid
__has 66.05% C 2 character in a sp0.52 hybrid

2. A bonding orbital for B1-H3 with 1.9289 electrons
__has 50.34% B 1 character in a sp2.78 hybrid
__has 49.66% H 3 character in a s orbital

3. A bonding orbital for B1-H4 with 1.9286 electrons
__has 50.33% B 1 character in a sp2.79 hybrid
__has 49.67% H 4 character in a s orbital

4. A bonding orbital for B1-H5 with 1.9278 electrons
__has 50.31% B 1 character in a sp2.80 hybrid
__has 49.69% H 5 character in a s orbital

5. A bonding orbital for C2-O6 with 1.9995 electrons
__has 31.17% C 2 character in a sp1.76 hybrid
__has 68.83% O 6 character in a sp1.17 hybrid

6. A bonding orbital for C2-O6 with 1.9973 electrons
__has 22.58% C 2 character in a p-pi orbital ( 99.28% p 0.72% d)
__has 77.42% O 6 character in a p-pi orbital ( 99.72% p 0.28% d)

7. A bonding orbital for C2-O6 with 1.9973 electrons
__has 22.59% C 2 character in a p-pi orbital ( 99.28% p 0.72% d)
__has 77.41% O 6 character in a p-pi orbital ( 99.72% p 0.28% d)

11. A lone pair orbital for O6 with 1.9777 electrons

-With core pairs on: B 1 C 2 O 6 -

#### 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 bonding donor orbital, 2, for B1-H3 with the third antibonding acceptor orbital, 90, for C2-O6 is 79.2 kJ/mol.

The interaction of bonding donor orbital, 3, for B1-H4 with the second antibonding acceptor orbital, 89, for C2-O6 is 59.5 kJ/mol.

The interaction of bonding donor orbital, 3, for B1-H4 with the third antibonding acceptor orbital, 90, for C2-O6 is 20.0 kJ/mol.

The interaction of bonding donor orbital, 4, for B1-H5 with the second antibonding acceptor orbital, 89, for C2-O6 is 60.6 kJ/mol.

The interaction of bonding donor orbital, 4, for B1-H5 with the third antibonding acceptor orbital, 90, for C2-O6 is 20.2 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.

15 ----- 2.054

14 ----- 1.189

13 ----- -2.814 12 ----- -2.819

11 -^-v- -8.378 10 -^-v- -8.381

9 -^-v- -9.869

8 -^-v- -12.48 7 -^-v- -12.48

6 -^-v- -13.68

5 -^-v- -16.20

4 -^-v- -29.50

3 -^-v- -174.0

2 -^-v- -270.7

1 -^-v- -509.8

## 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 = -140.0142373271 Hartrees