## CH3SeH2+, methylselonium ion

 H3 H7 \ | H5 - C1 - SE2 / | H4 H6
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge=-0.463
SE2 charge= 0.380
H3 charge= 0.244
H4 charge= 0.203
H5 charge= 0.245
H6 charge= 0.194
H7 charge= 0.194
with a dipole moment of 1.93823 Debye

## Bond Lengths:

between C1 and SE2: distance=2.001 ang___ between C1 and H3: distance=1.100 ang___
between C1 and H4: distance=1.098 ang___ between C1 and H5: distance=1.100 ang___
between SE2 and H6: distance=1.500 ang___ between SE2 and H7: distance=1.500 ang___

## Bond Angles:

for H3-C1-SE2: angle=105.4 deg___ for H4-C1-SE2: angle=109.2 deg___
for H5-C1-SE2: angle=105.5 deg___ for H6-SE2-C1: angle=96.72 deg___
for H7-SE2-C1: angle=96.69 deg___

## Bond Orders (Mulliken):

between C1 and SE2: order=1.010___ between C1 and H3: order=0.932___
between C1 and H4: order=0.932___ between C1 and H5: order=0.932___
between SE2 and H6: order=0.944___ between SE2 and H7: order=0.944___

## 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 C1-Se2 with 1.9968 electrons
__has 45.60% C 1 character in a s0.56 p3 hybrid
__has 54.40% Se 2 character in a s0.53 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9941 electrons
__has 64.07% C 1 character in a sp2.61 hybrid
__has 35.93% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9968 electrons
__has 64.09% C 1 character in a sp2.46 hybrid
__has 35.91% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9941 electrons
__has 64.07% C 1 character in a sp2.60 hybrid
__has 35.93% H 5 character in a s orbital

5. A bonding orbital for Se2-H6 with 1.9941 electrons
__has 57.78% Se 2 character in a s0.48 p3 hybrid
__has 42.22% H 6 character in a s orbital

6. A bonding orbital for Se2-H7 with 1.9941 electrons
__has 57.78% Se 2 character in a s0.48 p3 hybrid
__has 42.22% H 7 character in a s orbital

22. A lone pair orbital for Se2 with 1.9970 electrons
__made from a sp0.74 hybrid

-With core pairs on: C 1 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 2 Se 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.

## 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.

26 ----- -2.850

25 ----- -6.271

24 ----- -7.179

23 ----- -7.446

22 -^-v- -14.58

21 -^-v- -15.68

20 -^-v- -15.80

19 -^-v- -16.99

18 -^-v- -17.68

17 -^-v- -22.55

16 -^-v- -26.33

15 -^-v- -62.64
14 -^-v- -62.69
13 -^-v- -62.70

12 -^-v- -62.80
11 -^-v- -62.83

10 -^-v- -159.4

9 -^-v- -159.6
8 -^-v- -159.6

7 -^-v- -213.7

6 -^-v- -273.1

5 -^-v- -1412.
4 -^-v- -1412.

3 -^-v- -1412.

2 -^-v- -1569.

1 -^-v- -12290

## 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 = -2442.2302571680 Hartrees

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