## HNCS, Thiocyanic acid

 H3 \ N1 = C2 = S4
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=-0.446
C2 charge= 0.161
H3 charge= 0.378
S4 charge=-0.093
with a dipole moment of 2.01736 Debye

## Bond Lengths:

between N1 and C2: distance=1.216 ang___ between N1 and H3: distance=1.015 ang___
between N1 and S4: distance=2.796 ang___ between C2 and S4: distance=1.583 ang___

## Bond Angles:

for H3-N1-C2: angle=133.5 deg___ for S4-C2-N1: angle=174.1 deg___

## Bond Orders (Mulliken):

between N1 and C2: order=1.843___ between N1 and H3: order=0.839___
between N1 and S4: order=0.091___ between C2 and S4: order=2.011___

## 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-C2 with 1.9969 electrons
__has 59.83% N 1 character in a sp1.18 hybrid
__has 40.17% C 2 character in a sp1.18 hybrid

2. A bonding orbital for N1-C2 with 1.9971 electrons
__has 67.92% N 1 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 32.08% C 2 character in a p-pi orbital ( 99.75% p 0.25% d)

3. A bonding orbital for N1-H3 with 1.9241 electrons
__has 72.34% N 1 character in a s0.93 p3 hybrid
__has 27.66% H 3 character in a s orbital

4. A bonding orbital for C2-S4 with 1.9728 electrons
__has 56.67% C 2 character in a sp1.08 hybrid
__has 43.33% S 4 character in a s0.62 p3 hybrid

5. A bonding orbital for C2-S4 with 1.9662 electrons
__has 29.66% C 2 character in a s0.19 p3 hybrid
__has 70.34% S 4 character in a s0.07 p3 hybrid

13. A lone pair orbital for N1 with 1.6925 electrons

14. A lone pair orbital for S4 with 1.9749 electrons

15. A lone pair orbital for S4 with 1.7010 electrons
__made from a p-pi orbital ( 99.75% p 0.25% d)

82. A antibonding orbital for N1-C2 with 0.2862 electrons
__has 32.08% N 1 character in a p-pi orbital ( 99.80% p 0.20% d)
__has 67.92% C 2 character in a p-pi orbital ( 99.75% p 0.25% d)

85. A antibonding orbital for C2-S4 with 0.3124 electrons
__has 70.34% C 2 character in a s0.19 p3 hybrid
__has 29.66% S 4 character in a s0.07 p3 hybrid

-With core pairs on: N 1 C 2 S 4 S 4 S 4 S 4 S 4 -

#### 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 bonding donor orbital, 3, for N1-H3 with the second antibonding acceptor orbital, 85, for C2-S4 is 88.2 kJ/mol.

The interaction of bonding donor orbital, 4, for C2-S4 with the second antibonding acceptor orbital, 85, for C2-S4 is 53.8 kJ/mol.

The interaction of the second bonding donor orbital, 5, for C2-S4 with the antibonding acceptor orbital, 83, for N1-H3 is 26.9 kJ/mol.

The interaction of the second bonding donor orbital, 5, for C2-S4 with the antibonding acceptor orbital, 84, for C2-S4 is 47.0 kJ/mol.

The interaction of the second bonding donor orbital, 5, for C2-S4 with the second antibonding acceptor orbital, 85, for C2-S4 is 22.0 kJ/mol.

The interaction of lone pair donor orbital, 13, for N1 with the antibonding acceptor orbital, 83, for N1-H3 is 26.0 kJ/mol.

The interaction of lone pair donor orbital, 13, for N1 with the antibonding acceptor orbital, 84, for C2-S4 is 80.3 kJ/mol.

The interaction of lone pair donor orbital, 13, for N1 with the second antibonding acceptor orbital, 85, for C2-S4 is 247. kJ/mol.

The interaction of lone pair donor orbital, 14, for S4 with the antibonding acceptor orbital, 81, for N1-C2 is 113. kJ/mol.

The interaction of the second lone pair donor orbital, 15, for S4 with the second antibonding acceptor orbital, 82, for N1-C2 is 467. kJ/mol.

The interaction of the second antibonding donor orbital, 85, for C2-S4 with the antibonding acceptor orbital, 83, for N1-H3 is 26.9 kJ/mol.

The interaction of the second antibonding donor orbital, 85, for C2-S4 with the antibonding acceptor orbital, 84, for C2-S4 is 57.1 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.

19 ----- 1.780

18 ----- 0.677

17 ----- -1.288

16 ----- -2.195

15 -^-v- -6.572

14 -^-v- -6.930

13 -^-v- -10.10
12 -^-v- -10.11

11 -^-v- -11.22

10 -^-v- -15.35

9 -^-v- -19.68

8 -^-v- -23.72

7 -^-v- -155.1
6 -^-v- -155.2

5 -^-v- -155.4

4 -^-v- -208.1

3 -^-v- -269.4

2 -^-v- -378.3

1 -^-v- -2387.

## 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 = -491.7166068993 Hartrees