SCN+

S3 = C1 = N2
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

C1 charge= 0.250
N2 charge= 0.078
S3 charge= 0.671
with a dipole moment of 4.58822 Debye

Bond Lengths:

between C1 and N2: distance=1.222 ang___ between C1 and S3: distance=1.605 ang___
between N2 and S3: distance=2.827 ang___

Bond Angles:

for S3-C1-N2: angle=179.9 deg___

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Bond Orders (Mulliken):

between C1 and N2: order=1.832___ between C1 and S3: order=1.899___
between N2 and S3: order=0.161___

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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 1.9994 electrons
__has 45.05% C 1 character in a sp1.07 hybrid
__has 54.95% N 2 character in a sp1.65 hybrid

2. A bonding orbital for C1-N2 with 1.9979 electrons
__has 35.90% C 1 character in a p-pi orbital ( 99.69% p 0.31% d)
__has 64.10% N 2 character in a p-pi orbital ( 99.61% p 0.39% d)

3. A bonding orbital for C1-S3 with 1.9980 electrons
__has 60.48% C 1 character in a sp0.93 hybrid
__has 39.52% S 3 character in a s0.61 p3 hybrid

4. A bonding orbital for C1-S3 with 1.6387 electrons
__has 72.00% C 1 character in a p-pi orbital ( 99.99% p)
__has 28.00% S 3 character in a p-pi orbital ( 98.19% p 1.81% d)

12. A lone pair orbital for N2 with 1.9749 electrons
__made from a sp0.59 hybrid

13. A lone pair orbital for N2 with 0.3614 electrons
__made from a p-pi orbital ( 99.57% p 0.43% d)

14. A lone pair orbital for S3 with 1.9838 electrons
__made from a sp0.19 hybrid

15. A lone pair orbital for S3 with 1.8117 electrons
__made from a p-pi orbital ( 99.81% p 0.19% d)

77. A antibonding orbital for C1-N2 with 0.1810 electrons
__has 64.10% C 1 character in a p-pi orbital ( 99.69% p 0.31% d)
__has 35.90% N 2 character in a p-pi orbital ( 99.61% p 0.39% d)

-With core pairs on: C 1 N 2 S 3 S 3 S 3 S 3 S 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, 4, for C1-S3 with the second lone pair acceptor orbital, 13, for N2 is 780. kJ/mol.

The interaction of the second bonding donor orbital, 4, for C1-S3 with the second antibonding acceptor orbital, 79, for C1-S3 is 51.2 kJ/mol.

The interaction of lone pair donor orbital, 12, for N2 with the antibonding acceptor orbital, 78, for C1-S3 is 60.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for N2 with the second antibonding acceptor orbital, 79, for C1-S3 is 638. kJ/mol.

The interaction of lone pair donor orbital, 14, for S3 with the antibonding acceptor orbital, 76, for C1-N2 is 88.1 kJ/mol.

The interaction of the second lone pair donor orbital, 15, for S3 with the second antibonding acceptor orbital, 77, for C1-N2 is 318. 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 ----- -7.376


17 ----- -8.806

16 ----- -9.331


15 ----- -15.58

14 -^-v- -14.78


13 -^-v- -17.21

12 -^-v- -17.80

11 -^-v- -18.40


10 -^-v- -20.47


9 -^-v- -28.71


8 -^-v- -31.49


7 -^-v- -165.5

6 -^-v- -166.0

5 -^-v- -166.4


4 -^-v- -218.8


3 -^-v- -277.3


2 -^-v- -387.7


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 = -490.6270426977 Hartrees

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