H2BCN, BH2CN

H3
\
B1 - C2 E N5
/
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= 0.375
C2 charge= 0.159
H3 charge=-0.099
H4 charge=-0.099
N5 charge=-0.335
with a dipole moment of 2.67502 Debye

Bond Lengths:

between B1 and C2: distance=1.526 ang___ between B1 and H3: distance=1.201 ang___
between B1 and H4: distance=1.201 ang___ between C2 and N5: distance=1.175 ang___

Bond Angles:

for H3-B1-C2: angle=118.8 deg___ for H4-B1-C2: angle=118.9 deg___
for N5-C2-B1: angle=179.9 deg___

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Bond Orders (Mulliken):

between B1 and C2: order=0.860___ between B1 and H3: order=1.027___
between B1 and H4: order=1.025___ between C2 and N5: order=2.629___

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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-C2 with 1.9896 electrons
__has 32.13% B 1 character in a sp2.17 hybrid
__has 67.87% C 2 character in a sp0.79 hybrid

2. A bonding orbital for B1-H3 with 1.9806 electrons
__has 45.55% B 1 character in a sp1.91 hybrid
__has 54.45% H 3 character in a s orbital

3. A bonding orbital for B1-H4 with 1.9807 electrons
__has 45.56% B 1 character in a sp1.91 hybrid
__has 54.44% H 4 character in a s orbital

4. A bonding orbital for C2-N5 with 1.9977 electrons
__has 42.73% C 2 character in a sp1.22 hybrid
__has 57.27% N 5 character in a sp1.12 hybrid

5. A bonding orbital for C2-N5 with 1.9939 electrons
__has 41.59% C 2 character in a p-pi orbital ( 99.74% p 0.26% d)
__has 58.41% N 5 character in a p-pi orbital ( 99.63% p 0.37% d)

6. A bonding orbital for C2-N5 with 1.9519 electrons
__has 50.48% C 2 character in a p-pi orbital ( 99.86% p 0.14% d)
__has 49.52% N 5 character in a p-pi orbital ( 99.62% p 0.38% d)

11. A lone pair orbital for N5 with 1.9764 electrons
__made from a sp0.87 hybrid

-With core pairs on: B 1 C 2 N 5 -

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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.

The interaction of bonding donor orbital, 1, for B1-C2 with the antibonding acceptor orbital, 82, for C2-N5 is 26.4 kJ/mol.

The interaction of bonding donor orbital, 2, for B1-H3 with the second antibonding acceptor orbital, 83, for C2-N5 is 29.1 kJ/mol.

The interaction of bonding donor orbital, 3, for B1-H4 with the second antibonding acceptor orbital, 83, for C2-N5 is 28.9 kJ/mol.

The interaction of the third bonding donor orbital, 6, for C2-N5 with the lone pair acceptor orbital, 10, for B1 is 80.1 kJ/mol.

The interaction of lone pair donor orbital, 11, for N5 with the antibonding acceptor orbital, 79, for B1-C2 is 36.0 kJ/mol.

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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.

14 ----- 1.507

13 ----- 0.182


12 ----- -1.167


11 ----- -4.725


10 -^-v- -8.489

9 -^-v- -9.146

8 -^-v- -9.517

7 -^-v- -10.24

6 -^-v- -11.05


5 -^-v- -15.33


4 -^-v- -23.00


3 -^-v- -176.8


2 -^-v- -267.7


1 -^-v- -378.3

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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 = -118.8988286454 Hartrees

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