CNS+

C3 = N1 = S2
The ion charge is 1.

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= 0.197
S2 charge= 0.683
C3 charge= 0.118
with a dipole moment of 4.60635 Debye

Bond Lengths:

between N1 and S2: distance=1.560 ang___ between N1 and C3: distance=1.262 ang___
between S2 and C3: distance=2.823 ang___

Bond Angles:

for C3-N1-S2: angle=179.9 deg___

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Bond Orders (Mulliken):

between N1 and S2: order=1.404___ between N1 and C3: order=1.301___
between S2 and C3: order=0.111___

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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 N1-S2 with 1.9980 electrons
__has 71.62% N 1 character in a sp1.20 hybrid
__has 28.38% S 2 character in a s0.49 p3 hybrid

2. A bonding orbital for N1-S2 with 1.8899 electrons
__has 75.13% N 1 character in a p-pi orbital ( 99.98% p)
__has 24.87% S 2 character in a p-pi orbital ( 97.71% p 2.29% d)

3. A bonding orbital for N1-C3 with 1.9987 electrons
__has 71.95% N 1 character in a sp0.83 hybrid
__has 28.05% C 3 character in a s0.91 p3 hybrid

4. A bonding orbital for N1-C3 with 1.9917 electrons
__has 80.60% N 1 character in a p-pi orbital ( 99.96% p)
__has 19.40% C 3 character in a p-pi orbital ( 99.12% p 0.88% d)

12. A lone pair orbital for S2 with 1.9890 electrons
__made from a sp0.15 hybrid

13. A lone pair orbital for S2 with 1.9498 electrons
__made from a p-pi orbital ( 99.99% p)

14. A lone pair orbital for C3 with 1.9772 electrons
__made from a sp0.28 hybrid

15. A lone pair orbital for C3 with 0.1101 electrons
__made from a p-pi orbital ( 99.32% p 0.68% d)

-With core pairs on: N 1 S 2 S 2 S 2 S 2 S 2 C 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 the second bonding donor orbital, 2, for N1-S2 with the second lone pair acceptor orbital, 15, for C3 is 312. kJ/mol.

The interaction of the second bonding donor orbital, 2, for N1-S2 with the second antibonding acceptor orbital, 77, for N1-S2 is 212. kJ/mol.

The interaction of lone pair donor orbital, 12, for S2 with the antibonding acceptor orbital, 78, for N1-C3 is 59.1 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for S2 with the second antibonding acceptor orbital, 77, for N1-S2 is 1436 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for S2 with the second antibonding acceptor orbital, 79, for N1-C3 is 124. kJ/mol.

The interaction of lone pair donor orbital, 14, for C3 with the antibonding acceptor orbital, 76, for N1-S2 is 84.4 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.

18 ----- -8.216

17 ----- -9.030

16 ----- -9.439


15 ----- -14.99

14 -^-v- -14.19


13 -^-v- -15.22


12 -^-v- -18.56

11 -^-v- -19.16


10 -^-v- -21.38


9 -^-v- -28.36


8 -^-v- -32.97


7 -^-v- -165.7

6 -^-v- -166.4

5 -^-v- -166.6


4 -^-v- -219.1


3 -^-v- -277.3


2 -^-v- -388.2


1 -^-v- -2398.

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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 = -490.5937398598 Hartrees

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