CH3CH2F, ethylfluoride

H3F8H7
\ | /
H5 - C1 - C2
/ \
H4H6
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=-0.340
C2 charge= 0.286
H3 charge= 0.113
H4 charge= 0.084
H5 charge= 0.113
H6 charge= 0.022
H7 charge= 0.023
F8 charge=-0.303
with a dipole moment of 2.17418 Debye

Bond Lengths:

between C1 and C2: distance=1.521 ang___ between C1 and H3: distance=1.103 ang___
between C1 and H4: distance=1.105 ang___ between C1 and H5: distance=1.103 ang___
between C1 and F8: distance=2.412 ang___ between C2 and H6: distance=1.106 ang___
between C2 and H7: distance=1.106 ang___ between C2 and F8: distance=1.426 ang___

Bond Angles:

for H3-C1-C2: angle=110.8 deg___ for H4-C1-C2: angle=109.7 deg___
for H5-C1-C2: angle=110.8 deg___ for H6-C2-C1: angle=112.0 deg___
for H7-C2-C1: angle=112.0 deg___ for F8-C2-C1: angle=109.8 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.857___ between C1 and H3: order=0.973___
between C1 and H4: order=0.974___ between C1 and H5: order=0.973___
between C1 and F8: order=-0.060___ between C2 and H6: order=0.996___
between C2 and H7: order=0.996___ between C2 and F8: order=0.754___

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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 1.9969 electrons
__has 49.94% C 1 character in a sp2.62 hybrid
__has 50.06% C 2 character in a sp2.19 hybrid

2. A bonding orbital for C1-H3 with 1.9918 electrons
__has 59.81% C 1 character in a s0.97 p3 hybrid
__has 40.19% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9867 electrons
__has 59.33% C 1 character in a s0.93 p3 hybrid
__has 40.67% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9918 electrons
__has 59.80% C 1 character in a s0.97 p3 hybrid
__has 40.20% H 5 character in a s orbital

5. A bonding orbital for C2-H6 with 1.9904 electrons
__has 57.55% C 2 character in a s0.98 p3 hybrid
__has 42.45% H 6 character in a s orbital

6. A bonding orbital for C2-H7 with 1.9904 electrons
__has 57.55% C 2 character in a s0.98 p3 hybrid
__has 42.45% H 7 character in a s orbital

7. A bonding orbital for C2-F8 with 1.9968 electrons
__has 26.97% C 2 character in a s0.73 p3 hybrid
__has 73.03% F 8 character in a sp2.87 hybrid

11. A lone pair orbital for F8 with 1.9952 electrons
__made from a sp0.36 hybrid

12. A lone pair orbital for F8 with 1.9814 electrons
__made from a p-pi orbital ( 99.98% p)

13. A lone pair orbital for F8 with 1.9810 electrons
__made from a p3 hybrid

-With core pairs on: C 1 C 2 F 8 -

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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, 3, for C1-H4 with the antibonding acceptor orbital, 102, for C2-F8 is 22.5 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F8 with the antibonding acceptor orbital, 100, for C2-H6 is 23.1 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F8 with the antibonding acceptor orbital, 101, for C2-H7 is 24.2 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for F8 with the antibonding acceptor orbital, 96, for C1-C2 is 27.2 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.

17 ----- 2.976

16 ----- 1.835
15 ----- 1.750

14 ----- 0.950


13 -^-v- -7.740

12 -^-v- -7.981


11 -^-v- -9.449

10 -^-v- -9.553


9 -^-v- -10.87


8 -^-v- -11.97
7 -^-v- -12.06


6 -^-v- -15.35


5 -^-v- -18.79


4 -^-v- -28.98


3 -^-v- -266.3


2 -^-v- -268.3


1 -^-v- -654.9

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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 = -179.1278145821 Hartrees

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