CH3AsH2, methylarsine

H3H7
\ |
H5 - C1 - AS2
/ |
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=-0.517
AS2 charge=-0.154
H3 charge= 0.185
H4 charge= 0.146
H5 charge= 0.186
H6 charge= 0.076
H7 charge= 0.076
with a dipole moment of 1.00901 Debye

Bond Lengths:

between C1 and AS2: distance=2.022 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.099 ang___ between C1 and H5: distance=1.101 ang___
between AS2 and H6: distance=1.546 ang___ between AS2 and H7: distance=1.546 ang___

Bond Angles:

for H3-C1-AS2: angle=107.9 deg___ for H4-C1-AS2: angle=111.8 deg___
for H5-C1-AS2: angle=108.0 deg___ for H6-AS2-C1: angle=94.79 deg___
for H7-AS2-C1: angle=94.65 deg___

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Bond Orders (Mulliken):

between C1 and AS2: order=1.025___ between C1 and H3: order=0.961___
between C1 and H4: order=0.961___ between C1 and H5: order=0.961___
between AS2 and H6: order=0.986___ between AS2 and H7: order=0.986___

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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-As2 with 1.9956 electrons
__has 62.19% C 1 character in a s0.85 p3 hybrid
__has 37.81% As 2 character in a s0.49 p3 hybrid

2. A bonding orbital for C1-H3 with 1.9958 electrons
__has 61.55% C 1 character in a sp2.91 hybrid
__has 38.45% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9982 electrons
__has 61.84% C 1 character in a sp2.71 hybrid
__has 38.16% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9958 electrons
__has 61.55% C 1 character in a sp2.91 hybrid
__has 38.45% H 5 character in a s orbital

5. A bonding orbital for As2-H6 with 1.9903 electrons
__has 45.49% As 2 character in a s0.46 p3 hybrid
__has 54.51% H 6 character in a s orbital

6. A bonding orbital for As2-H7 with 1.9903 electrons
__has 45.49% As 2 character in a s0.46 p3 hybrid
__has 54.51% H 7 character in a s orbital

22. A lone pair orbital for As2 with 1.9950 electrons
__made from a sp0.68 hybrid

-With core pairs on: C1 As2 As2 As2 As2 As2 As2 As2 As2 As2 As2 As2 As2 As2 As2 -

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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.

26 ----- 2.743

25 ----- 1.020

24 ----- 0.245


23 ----- -0.390


22 -^-v- -6.217


21 -^-v- -8.119

20 -^-v- -8.277


19 -^-v- -10.02
18 -^-v- -10.10


17 -^-v- -14.60


16 -^-v- -17.50


15 -^-v- -41.63
14 -^-v- -41.69 13 -^-v- -41.69
12 -^-v- -41.78
11 -^-v- -41.81


10 -^-v- -132.2

9 -^-v- -132.3
8 -^-v- -132.3


7 -^-v- -183.3


6 -^-v- -266.4


5 -^-v- -1295.
4 -^-v- -1295.
3 -^-v- -1295.


2 -^-v- -1446.


1 -^-v- -11521

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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 = -2276.8516369481 Hartrees

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