difluoromethane, CH2F2

F3
\
H5 - C1 - F2
/
H4
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= 0.240
F2 charge=-0.209
F3 charge=-0.210
H4 charge= 0.090
H5 charge= 0.089
with a dipole moment of 2.11210 Debye

Bond Lengths:

between C1 and F2: distance=1.385 ang___ between C1 and F3: distance=1.386 ang___
between C1 and H4: distance=1.105 ang___ between C1 and H5: distance=1.105 ang___

Bond Angles:

for F3-C1-F2: angle=108.3 deg___ for H4-C1-F2: angle=108.5 deg___
for H5-C1-F2: angle=108.5 deg___

Top of page.

Bond Orders (Mulliken):

between C1 and F2: order=0.848___ between C1 and F3: order=0.848___
between C1 and H4: order=0.983___ between C1 and H5: order=0.983___

Top of page.

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-F2 with 1.9965 electrons
__has 27.70% C 1 character in a s0.85 p3 hybrid
__has 72.30% F 2 character in a sp2.96 hybrid

2. A bonding orbital for C1-F3 with 1.9964 electrons
__has 27.70% C 1 character in a s0.85 p3 hybrid
__has 72.30% F 3 character in a sp2.97 hybrid

3. A bonding orbital for C1-H4 with 1.9940 electrons
__has 56.92% C 1 character in a sp2.54 hybrid
__has 43.08% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9940 electrons
__has 56.92% C 1 character in a sp2.54 hybrid
__has 43.08% H 5 character in a s orbital

8. A lone pair orbital for F2 with 1.9947 electrons
__made from a sp0.33 hybrid

9. A lone pair orbital for F2 with 1.9795 electrons
__made from a p-pi orbital ( 99.98% p)

10. A lone pair orbital for F2 with 1.9614 electrons
__made from a p3 hybrid

11. A lone pair orbital for F3 with 1.9947 electrons
__made from a sp0.33 hybrid

12. A lone pair orbital for F3 with 1.9795 electrons
__made from a p-pi orbital ( 99.98% p)

13. A lone pair orbital for F3 with 1.9615 electrons
__made from a p3 hybrid

-With core pairs on: C 1 F 2 F 3 -

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 the second lone pair donor orbital, 9, for F2 with the antibonding acceptor orbital, 83, for C1-H4 is 26.4 kJ/mol.

The interaction of the second lone pair donor orbital, 9, for F2 with the antibonding acceptor orbital, 84, for C1-H5 is 26.4 kJ/mol.

The interaction of the third lone pair donor orbital, 10, for F2 with the antibonding acceptor orbital, 82, for C1-F3 is 73.0 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F3 with the antibonding acceptor orbital, 83, for C1-H4 is 26.4 kJ/mol.

The interaction of the second lone pair donor orbital, 12, for F3 with the antibonding acceptor orbital, 84, for C1-H5 is 26.4 kJ/mol.

The interaction of the third lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 81, for C1-F2 is 72.8 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.

17 ----- 2.711

16 ----- 2.144

15 ----- 1.150

14 ----- 0.704


13 -^-v- -8.308


12 -^-v- -9.684

11 -^-v- -10.05
10 -^-v- -10.08


9 -^-v- -13.44
8 -^-v- -13.47
7 -^-v- -13.52


6 -^-v- -17.52


5 -^-v- -29.65


4 -^-v- -31.08


3 -^-v- -270.7


2 -^-v- -656.1 1 -^-v- -656.1

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 = -239.0842389394 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page