HNC, hydroisocyanic acid

 C3 = N1 - H2
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

N1 charge= 0.005
H2 charge= 0.282
C3 charge=-0.288
with a dipole moment of 3.13324 Debye

Bond Lengths:

between N1 and H2: distance=1.009 ang___ between N1 and C3: distance=1.183 ang___

Bond Angles:

for C3-N1-H2: angle=179.7 deg___

Bond Orders (Mulliken):

between N1 and H2: order=0.849___ between N1 and C3: order=2.195___

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

-With core pairs on:-

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.

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.

11 ----- 4.095

10 ----- 0.884

9 ----- -1.098 8 ----- -1.098

7 -^-v- -7.527

6 -^-v- -9.517 5 -^-v- -9.517

4 -^-v- -16.72

3 -^-v- -23.59

2 -^-v- -268.0

1 -^-v- -378.6

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 = -93.4299516559 Hartrees