LiCN, lithium cyanide

LI3 - C1 E N2
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

C1 charge=-0.555
N2 charge=-0.259
LI3 charge= 0.814
with a dipole moment of 9.52787 Debye

Bond Lengths:

between C1 and N2: distance=1.177 ang___ between C1 and LI3: distance=1.990 ang___

Bond Angles:

for LI3-C1-N2: angle=179.3 deg___

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Bond Orders (Mulliken):

between C1 and N2: order=2.819___ between C1 and LI3: order=0.670___

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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. 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 C1-N2 with 1.9996 electrons
__has 39.32% C 1 character in a sp1.22 hybrid
__has 60.68% N 2 character in a sp0.97 hybrid

2. A bonding orbital for C1-N2 with 1.9994 electrons
__has 41.58% C 1 character in a p-pi orbital ( 99.68% p 0.32% d)
__has 58.42% N 2 character in a p-pi orbital ( 99.66% p 0.34% d)

3. A bonding orbital for C1-N2 with 1.9994 electrons
__has 41.58% C 1 character in a p3 hybrid
__has 58.42% N 2 character in a p3 hybrid

7. A lone pair orbital for C1 with 1.9394 electrons
__made from a sp0.73 hybrid

8. A lone pair orbital for N2 with 1.9788 electrons
__made from a sp1 hybrid

-With core pairs on: C 1 N 2 Li 3 -

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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 lone pair donor orbital, 7, for C1 with the lone pair acceptor orbital, 9, for Li3 is 109. kJ/mol.

The interaction of lone pair donor orbital, 8, for N2 with the lone pair acceptor orbital, 9, for Li3 is 3.80 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.

12 ----- 1.506


11 ----- -0.430 10 ----- -0.435


9 ----- -1.875


8 -^-v- -6.209

7 -^-v- -6.616 6 -^-v- -6.618


5 -^-v- -8.713


4 -^-v- -20.16


3 -^-v- -51.98


2 -^-v- -264.9


1 -^-v- -375.4

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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 = -100.3890406366 Hartrees

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