2-methylpropane, (CH3)3CH

H13
/
H11 - C10 - H12H3
\ /
H14 - C1 - C2
/ | \
H7 - C6 - H9H5H4
\
H8
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= 0.597
C2 charge=-0.585
H3 charge= 0.131
H4 charge= 0.140
H5 charge= 0.131
C6 charge=-0.578
H7 charge= 0.129
H8 charge= 0.129
H9 charge= 0.139
C10 charge=-0.582
H11 charge= 0.129
H12 charge= 0.140
H13 charge= 0.130
H14 charge=-0.053
with a dipole moment of 0.10332 Debye

Bond Lengths:

between C1 and C2: distance=1.543 ang___ between C1 and C6: distance=1.543 ang___
between C1 and C10: distance=1.543 ang___ between C1 and H14: distance=1.110 ang___
between C2 and H3: distance=1.105 ang___ between C2 and H4: distance=1.107 ang___
between C2 and H5: distance=1.105 ang___ between C2 and C6: distance=2.543 ang___
between C2 and C10: distance=2.543 ang___ between C6 and H7: distance=1.105 ang___
between C6 and H8: distance=1.105 ang___ between C6 and H9: distance=1.107 ang___
between C6 and C10: distance=2.543 ang___ between C10 and H11: distance=1.105 ang___
between C10 and H12: distance=1.107 ang___ between C10 and H13: distance=1.105 ang___

Bond Angles:

for H3-C2-C1: angle=111.4 deg___ for H4-C2-C1: angle=110.6 deg___
for H5-C2-C1: angle=111.4 deg___ for C6-C1-C2: angle=110.9 deg___
for H7-C6-C1: angle=111.4 deg___ for H8-C6-C1: angle=111.3 deg___
for H9-C6-C1: angle=110.6 deg___ for C10-C1-C2: angle=111.0 deg___
for H11-C10-C1: angle=111.4 deg___ for H12-C10-C1: angle=110.6 deg___
for H13-C10-C1: angle=111.4 deg___ for H14-C1-C2: angle=107.8 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.932___ between C1 and C6: order=0.932___
between C1 and C10: order=0.932___ between C1 and H14: order=0.905___
between C2 and H3: order=0.974___ between C2 and H4: order=0.987___
between C2 and H5: order=0.974___ between C2 and C6: order=-0.083___
between C2 and C10: order=-0.083___ between C6 and H7: order=0.974___
between C6 and H8: order=0.974___ between C6 and H9: order=0.987___
between C6 and C10: order=-0.083___ between C10 and H11: order=0.974___
between C10 and H12: order=0.988___ between C10 and H13: order=0.973___

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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-C2 with 1.9899 electrons
__has 50.82% C 1 character in a sp2.74 hybrid
__has 49.18% C 2 character in a sp2.44 hybrid

2. A bonding orbital for C1-C6 with 1.9899 electrons
__has 50.82% C 1 character in a sp2.74 hybrid
__has 49.18% C 6 character in a sp2.44 hybrid

3. A bonding orbital for C1-C10 with 1.9899 electrons
__has 50.82% C 1 character in a sp2.74 hybrid
__has 49.18% C10 character in a sp2.44 hybrid

4. A bonding orbital for C1-H14 with 1.9753 electrons
__has 58.21% C 1 character in a s0.75 p3 hybrid
__has 41.79% H14 character in a s orbital

5. A bonding orbital for C2-H3 with 1.9926 electrons
__has 59.09% C 2 character in a s0.93 p3 hybrid
__has 40.91% H 3 character in a s orbital

6. A bonding orbital for C2-H4 with 1.9925 electrons
__has 58.89% C 2 character in a s0.92 p3 hybrid
__has 41.11% H 4 character in a s orbital

7. A bonding orbital for C2-H5 with 1.9926 electrons
__has 59.09% C 2 character in a s0.93 p3 hybrid
__has 40.91% H 5 character in a s orbital

8. A bonding orbital for C6-H7 with 1.9926 electrons
__has 59.09% C 6 character in a s0.93 p3 hybrid
__has 40.91% H 7 character in a s orbital

9. A bonding orbital for C6-H8 with 1.9925 electrons
__has 59.09% C 6 character in a s0.93 p3 hybrid
__has 40.91% H 8 character in a s orbital

10. A bonding orbital for C6-H9 with 1.9925 electrons
__has 58.88% C 6 character in a s0.92 p3 hybrid
__has 41.12% H 9 character in a s orbital

11. A bonding orbital for C10-H11 with 1.9926 electrons
__has 59.09% C10 character in a s0.93 p3 hybrid
__has 40.91% H11 character in a s orbital

12. A bonding orbital for C10-H12 with 1.9925 electrons
__has 58.89% C10 character in a s0.92 p3 hybrid
__has 41.11% H12 character in a s orbital

13. A bonding orbital for C10-H13 with 1.9926 electrons
__has 59.09% C10 character in a s0.93 p3 hybrid
__has 40.91% H13 character in a s orbital

-With core pairs on: C 1 C 2 C 6 C10 -

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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 ----- 2.191
20 ----- 2.010 19 ----- 2.004

18 ----- 1.396


17 -^-v- -7.554

16 -^-v- -7.859 15 -^-v- -7.862

14 -^-v- -8.572

13 -^-v- -9.128 12 -^-v- -9.131


11 -^-v- -10.42 10 -^-v- -10.42

9 -^-v- -11.23


8 -^-v- -13.49


7 -^-v- -16.52 6 -^-v- -16.52


5 -^-v- -19.59


4 -^-v- -265.8 3 -^-v- -265.8 2 -^-v- -265.8

1 -^-v- -266.4

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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 = -158.4982509349 Hartrees

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