PH2PH2

H3H6
| |
P1 - P2
| |
H4H5
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

P1 charge=-0.236
P2 charge=-0.236
H3 charge= 0.138
H4 charge= 0.099
H5 charge= 0.137
H6 charge= 0.098
with a dipole moment of 1.56424 Debye

Bond Lengths:

between P1 and P2: distance=2.279 ang___ between P1 and H3: distance=1.440 ang___
between P1 and H4: distance=1.441 ang___ between P2 and H5: distance=1.440 ang___
between P2 and H6: distance=1.442 ang___

Bond Angles:

for H3-P1-P2: angle=94.38 deg___ for H4-P1-P2: angle=99.68 deg___
for H5-P2-P1: angle=94.47 deg___ for H6-P2-P1: angle=99.71 deg___

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Bond Orders (Mulliken):

between P1 and P2: order=0.928___ between P1 and H3: order=0.954___
between P1 and H4: order=0.950___ between P2 and H5: order=0.954___
between P2 and H6: order=0.950___

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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 P1-P2 with 1.9886 electrons
__has 50.00% P 1 character in a s0.46 p3 hybrid
__has 50.00% P 2 character in a s0.46 p3 hybrid

2. A bonding orbital for P1-H3 with 1.9896 electrons
__has 48.31% P 1 character in a s0.54 p3 hybrid
__has 51.69% H 3 character in a s orbital

3. A bonding orbital for P1-H4 with 1.9923 electrons
__has 48.48% P 1 character in a s0.56 p3 hybrid
__has 51.52% H 4 character in a s orbital

4. A bonding orbital for P2-H5 with 1.9896 electrons
__has 48.32% P 2 character in a s0.54 p3 hybrid
__has 51.68% H 5 character in a s orbital

5. A bonding orbital for P2-H6 with 1.9923 electrons
__has 48.48% P 2 character in a s0.56 p3 hybrid
__has 51.52% H 6 character in a s orbital

16. A lone pair orbital for P1 with 1.9900 electrons
__made from a sp0.78 hybrid

17. A lone pair orbital for P2 with 1.9901 electrons
__made from a sp0.78 hybrid

-With core pairs on: P 1 P 1 P 1 P 1 P 1 P 2 P 2 P 2 P 2 P 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.

21 ----- 0.395

20 ----- 0.180


19 ----- -0.506

18 ----- -1.333


17 -^-v- -6.395

16 -^-v- -6.722


15 -^-v- -8.702


14 -^-v- -9.812
13 -^-v- -9.832


12 -^-v- -14.58


11 -^-v- -16.93


10 -^-v- -123.1 9 -^-v- -123.1

8 -^-v- -123.2
7 -^-v- -123.2
6 -^-v- -123.2 5 -^-v- -123.2


4 -^-v- -170.8 3 -^-v- -170.8


2 -^-v- -2068. 1 -^-v- -2068.

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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 = -685.1717210482 Hartrees

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