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-C2 with 1.9974 electrons
__has 47.25% C 1 character in a sp2.59 hybrid
__has 52.75% C 2 character in a sp1.84 hybrid
2. A bonding orbital for C1-H3 with 1.9785 electrons
__has 61.70% C 1 character in a s0.95 p3 hybrid
__has 38.30% H 3 character in a s orbital
3. A bonding orbital for C1-H4 with 1.9886 electrons
__has 62.03% C 1 character in a s0.95 p3 hybrid
__has 37.97% H 4 character in a s orbital
4. A bonding orbital for C1-H5 with 1.9786 electrons
__has 61.71% C 1 character in a s0.95 p3 hybrid
__has 38.29% H 5 character in a s orbital
5. A bonding orbital for C2-Br6 with 1.9874 electrons
__has 48.20% C 2 character in a s0.66 p3 hybrid
__has 51.80% Br 6 character in a s0.43 p3 hybrid
6. A bonding orbital for C2-Br7 with 1.9875 electrons
__has 48.30% C 2 character in a s0.67 p3 hybrid
__has 51.70% Br 7 character in a s0.43 p3 hybrid
7. A bonding orbital for C2-H8 with 1.9893 electrons
__has 63.83% C 2 character in a sp2.45 hybrid
__has 36.17% H 8 character in a s orbital
38. A lone pair orbital for Br6 with 1.9955 electrons
__made from a sp0.21 hybrid
39. A lone pair orbital for Br6 with 1.9859 electrons
__made from a p3 hybrid
40. A lone pair orbital for Br6 with 1.9713 electrons
__made from a s0.12 p3 hybrid
41. A lone pair orbital for Br7 with 1.9954 electrons
__made from a sp0.21 hybrid
42. A lone pair orbital for Br7 with 1.9858 electrons
__made from a p3 hybrid
43. A lone pair orbital for Br7 with 1.9708 electrons
__made from a s0.11 p3 hybrid
-With core pairs on: C 1 C 2 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 6 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 Br 7 -
Top of page.
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, 2, for C1-H3 with
the antibonding acceptor orbital, 124, for C2-Br6 is 37.5 kJ/mol.
The interaction of bonding donor orbital, 3, for C1-H4 with
the antibonding acceptor orbital, 126, for C2-H8 is 21.6 kJ/mol.
The interaction of bonding donor orbital, 4, for C1-H5 with
the antibonding acceptor orbital, 125, for C2-Br7 is 37.4 kJ/mol.
The interaction of the third lone pair donor orbital, 40, for Br6 with
the antibonding acceptor orbital, 125, for C2-Br7 is 38.4 kJ/mol.
The interaction of the third lone pair donor orbital, 43, for Br7 with
the antibonding acceptor orbital, 124, for C2-Br6 is 39.1 kJ/mol.
Top of page.
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.
47 ----- 1.616
46 ----- 1.487
45 ----- -1.389
44 ----- -2.360
43 -^-v- -6.792
42 -^-v- -6.993
41 -^-v- -7.166
40 -^-v- -7.463
39 -^-v- -9.325
38 -^-v- -9.432
37 -^-v- -10.72
36 -^-v- -11.44
35 -^-v- -11.92
34 -^-v- -15.15
33 -^-v- -18.38
32 -^-v- -19.40
31 -^-v- -21.37
30 -^-v- -68.38 29 -^-v- -68.38
28 -^-v- -68.39 27 -^-v- -68.39
26 -^-v- -68.68 25 -^-v- -68.69 24 -^-v- -68.70 23 -^-v- -68.70
22 -^-v- -68.80
21 -^-v- -68.81
20 -^-v- -171.6 19 -^-v- -171.6 18 -^-v- -171.6 17 -^-v- -171.6
16 -^-v- -172.0
15 -^-v- -172.0
14 -^-v- -229.1
13 -^-v- -229.1
12 -^-v- -266.9
11 -^-v- -269.7
10 -^-v- -1517.
9 -^-v- -1517. 8 -^-v- -1517. 7 -^-v- -1517.
6 -^-v- -1517. 5 -^-v- -1517.
4 -^-v- -1680.
3 -^-v- -1680.
2 -^-v- -13067
1 -^-v- -13067
Top of page.
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 = -5226.6304768201 Hartrees
Top of page.
-> Return to Molecular Structure Page.
-> Return to Chemistry Home Page