CH3SeH, methylselane

H5 - C1 - Se2
/ |
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=-0.739
SE2 charge=-0.187
H3 charge= 0.292
H4 charge= 0.235
H5 charge= 0.236
H6 charge= 0.160
with a dipole moment of 1.54591 Debye

Bond Lengths:

between C1 and SE2: distance=2.000 ang___ between C1 and H3: distance=1.100 ang___
between C1 and H4: distance=1.098 ang___ between C1 and H5: distance=1.098 ang___
between SE2 and H6: distance=1.491 ang___

Bond Angles:

for H3-C1-SE2: angle=105.5 deg___ for H4-C1-SE2: angle=109.8 deg___
for H5-C1-SE2: angle=110.0 deg___ for H6-SE2-C1: angle=94.63 deg___

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Bond Orders (Mulliken):

between C1 and SE2: order=1.032___ between C1 and H3: order=0.956___
between C1 and H4: order=0.954___ between C1 and H5: order=0.954___
between SE2 and H6: order=0.976___

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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.

Hybridization in the Best Lewis Structure

1. A bonding orbital for C1-Se2 with 1.9971 electrons
__has 53.61% C 1 character in a s0.73 p3 hybrid
__has 46.39% Se 2 character in a s0.46 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9958 electrons
__has 61.78% C 1 character in a sp2.85 hybrid
__has 38.22% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9982 electrons
__has 61.92% C 1 character in a sp2.66 hybrid
__has 38.08% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9982 electrons
__has 61.92% C 1 character in a sp2.66 hybrid
__has 38.08% H 5 character in a s orbital

5. A bonding orbital for Se2-H6 with 1.9930 electrons
__has 53.00% Se 2 character in a s0.47 p3 hybrid
__has 47.00% H 6 character in a s orbital

21. A lone pair orbital for Se2 with 1.9966 electrons
__made from a sp0.36 hybrid

22. A lone pair orbital for Se2 with 1.9870 electrons
__made from a p-pi orbital ( 99.96% p)

-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 -

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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.

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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.

26 ----- 3.210

25 ----- 2.335

24 ----- 0.070

23 ----- -0.887

22 -^-v- -5.342

21 -^-v- -8.011

20 -^-v- -9.224

19 -^-v- -10.35

18 -^-v- -10.67

17 -^-v- -15.78

16 -^-v- -18.62

15 -^-v- -54.17
14 -^-v- -54.22
13 -^-v- -54.30

12 -^-v- -54.55
11 -^-v- -54.58

10 -^-v- -150.9

9 -^-v- -151.3

8 -^-v- -151.4

7 -^-v- -205.4

6 -^-v- -267.0

5 -^-v- -1404.
4 -^-v- -1404.
3 -^-v- -1404.

2 -^-v- -1561.

1 -^-v- -12281

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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 = -2441.9245818660 Hartrees

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