CH3PH2, methylphosphine

\ |
H5 - C1 - P2
/ |
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=-0.107
P2 charge=-0.323
H3 charge= 0.085
H4 charge= 0.028
H5 charge= 0.086
H6 charge= 0.115
H7 charge= 0.114
with a dipole moment of 1.31655 Debye

Bond Lengths:

between C1 and P2: distance=1.893 ang___ between C1 and H3: distance=1.103 ang___
between C1 and H4: distance=1.101 ang___ between C1 and H5: distance=1.103 ang___
between P2 and H6: distance=1.442 ang___ between P2 and H7: distance=1.442 ang___

Bond Angles:

for H3-C1-P2: angle=108.4 deg___ for H4-C1-P2: angle=113.4 deg___
for H5-C1-P2: angle=108.5 deg___ for H6-P2-C1: angle=97.13 deg___
for H7-P2-C1: angle=97.09 deg___

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Bond Orders (Mulliken):

between C1 and P2: order=0.889___ between C1 and H3: order=0.950___
between C1 and H4: order=0.957___ between C1 and H5: order=0.951___
between P2 and H6: order=0.968___ between P2 and H7: order=0.968___

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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-P2 with 1.9934 electrons
__has 61.35% C 1 character in a sp2.85 hybrid
__has 38.65% P 2 character in a s0.62 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9937 electrons
__has 60.23% C 1 character in a s0.95 p3 hybrid
__has 39.77% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9977 electrons
__has 60.38% C 1 character in a sp2.87 hybrid
__has 39.62% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9937 electrons
__has 60.24% C 1 character in a s0.95 p3 hybrid
__has 39.76% H 5 character in a s orbital

5. A bonding orbital for P2-H6 with 1.9878 electrons
__has 47.01% P 2 character in a s0.52 p3 hybrid
__has 52.99% H 6 character in a s orbital

6. A bonding orbital for P2-H7 with 1.9878 electrons
__has 47.02% P 2 character in a s0.52 p3 hybrid
__has 52.98% H 7 character in a s orbital

13. A lone pair orbital for P2 with 1.9904 electrons
__made from a sp0.86 hybrid

-With core pairs on: C 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.

17 ----- 2.862

16 ----- 1.369

15 ----- 0.337

14 ----- -0.201

13 -^-v- -6.068

12 -^-v- -8.632 11 -^-v- -8.640

10 -^-v- -10.22

9 -^-v- -10.40

8 -^-v- -14.58

7 -^-v- -17.83

6 -^-v- -122.6

5 -^-v- -122.8
4 -^-v- -122.8

3 -^-v- -170.3

2 -^-v- -266.4

1 -^-v- -2067.

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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 = -382.5058524469 Hartrees

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