BH3NH3

H3H8H7
\ | /
H5 - B1 - N2
/ \
H4H6
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= 0.113
N2 charge=-0.438
H3 charge=-0.170
H4 charge=-0.170
H5 charge=-0.171
H6 charge= 0.279
H7 charge= 0.279
H8 charge= 0.279
with a dipole moment of 5.48869 Debye

Bond Lengths:

between B1 and N2: distance=1.671 ang___ between B1 and H3: distance=1.223 ang___
between B1 and H4: distance=1.222 ang___ between B1 and H5: distance=1.222 ang___
between N2 and H6: distance=1.027 ang___ between N2 and H7: distance=1.028 ang___
between N2 and H8: distance=1.028 ang___

Bond Angles:

for H3-B1-N2: angle=105.3 deg___ for H4-B1-N2: angle=105.2 deg___
for H5-B1-N2: angle=105.1 deg___ for H6-N2-B1: angle=110.6 deg___
for H7-N2-B1: angle=110.8 deg___ for H8-N2-B1: angle=110.6 deg___

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Bond Orders (Mulliken):

between B1 and N2: order=0.423___ between B1 and H3: order=1.010___
between B1 and H4: order=1.010___ between B1 and H5: order=1.009___
between N2 and H6: order=0.878___ between N2 and H7: order=0.878___
between N2 and H8: order=0.878___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for B1-N2 with 1.9926 electrons
__has 17.77% B 1 character in a s0.62 p3 hybrid
__has 82.23% N 2 character in a sp1.73 hybrid

2. A bonding orbital for B1-H3 with 1.9916 electrons
__has 44.88% B 1 character in a sp2.61 hybrid
__has 55.12% H 3 character in a s orbital

3. A bonding orbital for B1-H4 with 1.9916 electrons
__has 44.88% B 1 character in a sp2.61 hybrid
__has 55.12% H 4 character in a s orbital

4. A bonding orbital for B1-H5 with 1.9915 electrons
__has 44.87% B 1 character in a sp2.62 hybrid
__has 55.13% H 5 character in a s orbital

5. A bonding orbital for N2-H6 with 1.9961 electrons
__has 70.24% N 2 character in a s0.80 p3 hybrid
__has 29.76% H 6 character in a s orbital

6. A bonding orbital for N2-H7 with 1.9961 electrons
__has 70.24% N 2 character in a s0.80 p3 hybrid
__has 29.76% H 7 character in a s orbital

7. A bonding orbital for N2-H8 with 1.9961 electrons
__has 70.24% N 2 character in a s0.80 p3 hybrid
__has 29.76% H 8 character in a s orbital

-With core pairs on: B 1 N 2 -

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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.

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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.

13 ----- 2.816

12 ----- 1.414 11 ----- 1.410


10 ----- -0.406


9 -^-v- -6.391 8 -^-v- -6.394


7 -^-v- -8.510


6 -^-v- -12.43


5 -^-v- -13.60 4 -^-v- -13.61


3 -^-v- -23.47


2 -^-v- -172.9


1 -^-v- -379.3

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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 = -83.2391474874 Hartrees

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