## NH2SH, sulfhydrylamine

 H3 \ N1 - S2 / | H4 H5
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=-0.857
S2 charge=-0.176
H3 charge= 0.407
H4 charge= 0.409
H5 charge= 0.216
with a dipole moment of 0.95032 Debye

## Bond Lengths:

between N1 and S2: distance=1.761 ang___ between N1 and H3: distance=1.024 ang___
between N1 and H4: distance=1.024 ang___ between S2 and H5: distance=1.368 ang___

## Bond Angles:

for H3-N1-S2: angle=109.5 deg___ for H4-N1-S2: angle=109.4 deg___
for H5-S2-N1: angle=96.77 deg___

## Bond Orders (Mulliken):

between N1 and S2: order=0.832___ between N1 and H3: order=0.906___
between N1 and H4: order=0.907___ between S2 and H5: order=0.954___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for N1-S2 with 1.9961 electrons
__has 62.02% N 1 character in a s0.88 p3 hybrid
__has 37.98% S 2 character in a s0.46 p3 hybrid

2. A bonding orbital for N1-H3 with 1.9964 electrons
__has 68.63% N 1 character in a sp2.69 hybrid
__has 31.37% H 3 character in a s orbital

3. A bonding orbital for N1-H4 with 1.9963 electrons
__has 68.63% N 1 character in a sp2.69 hybrid
__has 31.37% H 4 character in a s orbital

4. A bonding orbital for S2-H5 with 1.9940 electrons
__has 55.30% S 2 character in a s0.49 p3 hybrid
__has 44.70% H 5 character in a s orbital

11. A lone pair orbital for N1 with 1.9808 electrons
__made from a s0.91 p3 hybrid

12. A lone pair orbital for S2 with 1.9987 electrons

13. A lone pair orbital for S2 with 1.9834 electrons
__made from a p-pi orbital ( 99.97% p)

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

#### 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, 11, for N1 with the antibonding acceptor orbital, 73, for S2-H5 is 22.9 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.

17 ----- 2.989

16 ----- 1.805

15 ----- 0.482

14 ----- -1.140

13 -^-v- -5.904

12 -^-v- -6.223

11 -^-v- -9.624

10 -^-v- -11.10

9 -^-v- -12.33

8 -^-v- -17.17

7 -^-v- -22.16

6 -^-v- -155.0

5 -^-v- -155.3

4 -^-v- -155.5

3 -^-v- -208.2

2 -^-v- -377.8

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 = -454.7923953975 Hartrees