## CS2, carbon disulfide

 S3 = C = S2
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=-0.095
S2 charge= 0.047
S3 charge= 0.048
with a dipole moment of 0.00577 Debye

## Bond Lengths:

between C1 and S2: distance=1.572 ang___ between C1 and S3: distance=1.571 ang___
between S2 and S3: distance=3.144 ang___

## Bond Angles:

for S3-C1-S2: angle=179.9 deg___

## Bond Orders (Mulliken):

between C1 and S2: order=2.221___ between C1 and S3: order=2.226___
between S2 and S3: order=0.755___

## 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-S2 with 1.9981 electrons
__has 58.92% C 1 character in a sp1.00 hybrid
__has 41.08% S 2 character in a s0.90 p3 hybrid

2. A bonding orbital for C1-S3 with 1.9981 electrons
__has 58.90% C 1 character in a sp1.00 hybrid
__has 41.10% S 3 character in a s0.90 p3 hybrid

3. A bonding orbital for C1-S3 with 1.9968 electrons
__has 30.45% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 69.55% S 3 character in a p-pi orbital ( 99.59% p 0.41% d)

4. A bonding orbital for C1-S3 with 1.9968 electrons
__has 30.46% C 1 character in a p3 hybrid
__has 69.54% S 3 character in a p-pi orbital ( 99.58% p 0.41% d)

16. A lone pair orbital for S2 with 1.9705 electrons

17. A lone pair orbital for S2 with 1.5297 electrons
__made from a p-pi orbital ( 99.66% p 0.34% d)

18. A lone pair orbital for S2 with 1.5297 electrons
__made from a p-pi orbital ( 99.66% p 0.34% d)

19. A lone pair orbital for S3 with 1.9705 electrons

85. A antibonding orbital for C1-S3 with 0.4602 electrons
__has 69.55% C 1 character in a p-pi orbital ( 99.76% p 0.24% d)
__has 30.45% S 3 character in a p-pi orbital ( 99.59% p 0.41% d)

86. A antibonding orbital for C1-S3 with 0.4602 electrons
__has 69.54% C 1 character in a p3 hybrid
__has 30.46% S 3 character in a p-pi orbital ( 99.58% p 0.41% d)

-With core pairs on: C 1 S 2 S 2 S 2 S 2 S 2 S 3 S 3 S 3 S 3 S 3 -

#### 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, 16, for S2 with the antibonding acceptor orbital, 84, for C1-S3 is 94.0 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for S2 with the third antibonding acceptor orbital, 86, for C1-S3 is 818. kJ/mol.

The interaction of the third lone pair donor orbital, 18, for S2 with the second antibonding acceptor orbital, 85, for C1-S3 is 818. kJ/mol.

The interaction of lone pair donor orbital, 19, for S3 with the antibonding acceptor orbital, 83, for C1-S2 is 94.0 kJ/mol.

## 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.

23 ----- 2.427

22 ----- 0.120

21 ----- -2.951 20 ----- -2.951

19 -^-v- -6.921 18 -^-v- -6.922

17 -^-v- -9.695 16 -^-v- -9.696

15 -^-v- -10.72

14 -^-v- -12.64

13 -^-v- -19.28

12 -^-v- -21.37

11 -^-v- -155.8 10 -^-v- -155.8 9 -^-v- -155.8 8 -^-v- -155.8

7 -^-v- -156.0 6 -^-v- -156.0

5 -^-v- -208.8 4 -^-v- -208.8

3 -^-v- -269.6

2 -^-v- -2388. 1 -^-v- -2388.

## 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 = -834.5889840005 Hartrees