## CN quartet excited state

 C1 = N2
The multiplicity is 4.

## Atomic Charges and Dipole Moment

C1 charge= 0.100
N2 charge=-0.100
with a dipole moment of 0.65536 Debye

## Bond Lengths:

between C1 and N2: distance=1.370 ang___

## Bond Orders (Mulliken):

between C1 and N2: order=1.629___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for C1-N2 with 1.0000 electrons
__has 38.84% C 1 character in a sp2.37 hybrid
__has 61.16% N 2 character in a s0.98 p3 hybrid

2. A bonding orbital for C1-N2 with 1.0000 electrons
__has 43.45% C 1 character in a p-pi orbital ( 99.71% p 0.29% d)
__has 56.55% N 2 character in a p-pi orbital ( 99.69% p 0.31% d)

5. A lone pair orbital for C1 with 0.9974 electrons

6. A lone pair orbital for C1 with 0.9951 electrons
__made from a p-pi orbital ( 99.95% p)

7. A lone pair orbital for N2 with 0.9993 electrons

8. A lone pair orbital for N2 with 0.9930 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

-With core pairs on: C 1 N 2 -

#### Up Electrons

1. A bonding orbital for C1-N2 with 1.0000 electrons
__has 51.03% C 1 character in a sp0.18 hybrid
__has 48.97% N 2 character in a s0.49 p3 hybrid

2. A bonding orbital for C1-N2 with 1.0000 electrons
__has 24.03% C 1 character in a p-pi orbital ( 99.11% p 0.89% d)
__has 75.97% N 2 character in a p-pi orbital ( 99.79% p 0.21% d)

7. A lone pair orbital for N2 with 0.9615 electrons

-With core pairs on: C 1 N 2 -

## 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. Only the spin up electron orbital energies are given.

12 ----- 4.254
11 ----- 4.001

10 ----- 2.544

9 ----- -3.721

8 -^--- -4.399

7 -^--- -9.526

6 -^--- -9.915

5 -^-v- -10.31

4 -^-v- -13.34

3 -^-v- -23.26

2 -^-v- -270.4

1 -^-v- -380.5

## 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 = -92.5577368865 Hartrees