1,1-dibromoethane

H3H8BR7
\ | /
H5 - C1 - C2
/ \
H4BR6
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=-0.238
C2 charge=-0.327
H3 charge= 0.133
H4 charge= 0.133
H5 charge= 0.131
BR6 charge=-0.044
BR7 charge=-0.043
H8 charge= 0.255
with a dipole moment of 2.15973 Debye

Bond Lengths:

between C1 and C2: distance=1.513 ang___ between C1 and H3: distance=1.104 ang___
between C1 and H4: distance=1.102 ang___ between C1 and H5: distance=1.105 ang___
between C2 and BR6: distance=1.995 ang___ between C2 and BR7: distance=1.992 ang___
between C2 and H8: distance=1.097 ang___

Bond Angles:

for H3-C1-C2: angle=109.7 deg___ for H4-C1-C2: angle=111.1 deg___
for H5-C1-C2: angle=109.7 deg___ for BR6-C2-C1: angle=110.8 deg___
for BR7-C2-C1: angle=110.9 deg___ for H8-C2-C1: angle=114.6 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.976___ between C1 and H3: order=0.950___
between C1 and H4: order=0.967___ between C1 and H5: order=0.950___
between C2 and BR6: order=1.108___ between C2 and BR7: order=1.109___
between C2 and H8: order=0.898___

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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-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 -

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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.

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.

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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.

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

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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 = -5226.6304768201 Hartrees

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