CH3GeH3, methylgermane

H3H8H7
\ | /
H5 - C1 - Ge2
/ \
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=-0.555
GE2 charge= 0.291
H3 charge= 0.156
H4 charge= 0.156
H5 charge= 0.157
H6 charge=-0.068
H7 charge=-0.068
H8 charge=-0.068
with a dipole moment of 0.57527 Debye

Bond Lengths:

between C1 and GE2: distance=1.986 ang___ between C1 and H3: distance=1.101 ang___
between C1 and H4: distance=1.100 ang___ between C1 and H5: distance=1.100 ang___
between GE2 and H6: distance=1.551 ang___ between GE2 and H7: distance=1.551 ang___
between GE2 and H8: distance=1.551 ang___

Bond Angles:

for H3-C1-GE2: angle=109.6 deg___ for H4-C1-GE2: angle=109.6 deg___
for H5-C1-GE2: angle=109.5 deg___ for H6-GE2-C1: angle=110.3 deg___
for H7-GE2-C1: angle=110.3 deg___ for H8-GE2-C1: angle=110.3 deg___

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Bond Orders (Mulliken):

between C1 and GE2: order=1.064___ between C1 and H3: order=0.962___
between C1 and H4: order=0.962___ between C1 and H5: order=0.962___
between GE2 and H6: order=0.966___ between GE2 and H7: order=0.966___
between GE2 and H8: order=0.966___

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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-Ge2 with 1.9884 electrons
__has 68.75% C 1 character in a s0.98 p3 hybrid
__has 31.25% Ge 2 character in a sp2.76 hybrid

2. A bonding orbital for C1-H3 with 1.9950 electrons
__has 61.79% C 1 character in a sp2.97 hybrid
__has 38.21% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9950 electrons
__has 61.79% C 1 character in a sp2.97 hybrid
__has 38.21% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9950 electrons
__has 61.79% C 1 character in a sp2.97 hybrid
__has 38.21% H 5 character in a s orbital

5. A bonding orbital for Ge2-H6 with 1.9837 electrons
__has 40.01% Ge 2 character in a s0.98 p3 hybrid
__has 59.99% H 6 character in a s orbital

6. A bonding orbital for Ge2-H7 with 1.9837 electrons
__has 40.01% Ge 2 character in a s0.98 p3 hybrid
__has 59.99% H 7 character in a s orbital

7. A bonding orbital for Ge2-H8 with 1.9837 electrons
__has 40.01% Ge 2 character in a s0.98 p3 hybrid
__has 59.99% H 8 character in a s orbital

-With core pairs on: C 1 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 2 Ge 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.

26 ----- 1.465 25 ----- 1.458

24 ----- 1.044

23 ----- 0.040


22 -^-v- -7.599

21 -^-v- -7.821 20 -^-v- -7.822


19 -^-v- -9.868 18 -^-v- -9.871


17 -^-v- -13.21


16 -^-v- -16.97


15 -^-v- -30.36 14 -^-v- -30.36
13 -^-v- -30.42
12 -^-v- -30.44 11 -^-v- -30.44


10 -^-v- -114.7
9 -^-v- -114.7 8 -^-v- -114.7


7 -^-v- -162.7


6 -^-v- -266.1


5 -^-v- -1192.
4 -^-v- -1192. 3 -^-v- -1192.


2 -^-v- -1337.


1 -^-v- -10785

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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 = -2118.6039208702 Hartrees

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