## H2C=S+•, thioformaldehyde raical cation

 H3 \ C1 = S2 / H4
The ion charge is 1. The multiplicity is 2.

## Atomic Charges and Dipole Moment

C1 charge=-0.257
S2 charge= 0.623
H3 charge= 0.316
H4 charge= 0.316
with a dipole moment of 2.17099 Debye

## Bond Lengths:

between C1 and S2: distance=1.602 ang___ between C1 and H3: distance=1.112 ang___
between C1 and H4: distance=1.112 ang___

## Bond Angles:

for H3-C1-S2: angle=121.3 deg___ for H4-C1-S2: angle=121.3 deg___

## Bond Orders (Mulliken):

between C1 and S2: order=1.867___ between C1 and H3: order=0.874___
between C1 and H4: order=0.874___

## 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. The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

1. A bonding orbital for C1-S2 with 1.0000 electrons
__has 28.96% C 1 character in a p-pi orbital ( 99.42% p 0.58% d)
__has 71.04% S 2 character in a p-pi orbital ( 99.31% p 0.69% d)

2. A bonding orbital for C1-S2 with 0.9992 electrons
__has 55.98% C 1 character in a sp1.85 hybrid
__has 44.02% S 2 character in a s0.64 p3 hybrid

3. A bonding orbital for C1-H3 with 0.9987 electrons
__has 62.91% C 1 character in a sp2.06 hybrid
__has 37.09% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 0.9987 electrons
__has 62.91% C 1 character in a sp2.06 hybrid
__has 37.09% H 4 character in a s orbital

11. A lone pair orbital for S2 with 0.9975 electrons

12. A lone pair orbital for S2 with 0.9770 electrons
__made from a p-pi orbital ( 99.97% p)

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

#### Up Electrons

1. A bonding orbital for C1-S2 with 1.0000 electrons
__has 34.14% C 1 character in a p-pi orbital ( 99.46% p 0.54% d)
__has 65.86% S 2 character in a p-pi orbital ( 99.30% p 0.70% d)

2. A bonding orbital for C1-S2 with 0.9993 electrons
__has 57.96% C 1 character in a sp1.85 hybrid
__has 42.04% S 2 character in a s0.85 p3 hybrid

3. A bonding orbital for C1-H3 with 0.9859 electrons
__has 66.16% C 1 character in a sp2.06 hybrid
__has 33.84% H 3 character in a s orbital

4. A bonding orbital for C1-H4 with 0.9858 electrons
__has 66.16% C 1 character in a sp2.06 hybrid
__has 33.84% H 4 character in a s orbital

11. A lone pair orbital for S2 with 0.9978 electrons

-With core pairs on: C 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 bonding donor orbital, 3, for C1-H3 with the second lone pair acceptor orbital, 12, for S2 is 21.5 kJ/mol.

The interaction of bonding donor orbital, 4, for C1-H4 with the second lone pair acceptor orbital, 12, for S2 is 21.7 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. Only the spin up electron orbital energies are given.

16 ----- -3.277

15 ----- -3.565

14 ----- -5.951

13 ----- -11.32

12 -^--- -14.60

11 -^-v- -16.28

10 -^-v- -18.10

9 -^-v- -19.16

8 -^-v- -22.71

7 -^-v- -28.61

6 -^-v- -164.6
5 -^-v- -164.7
4 -^-v- -164.7

3 -^-v- -217.5

2 -^-v- -276.1

1 -^-v- -2397.

## 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 = -437.1720386390 Hartrees