2,2-dimethylbutane, (CH3)3CCH2CH3

H12H20H18H6H5
\ \ | \ |
H11 - C9C17 - H19C3 - H4
| \ | /
H10C1 - C2 - H8
/ \
H16 - C13 - H15H7
\
H14
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= 0.738
C2 charge=-0.001
C3 charge=-0.317
H4 charge= 0.093
H5 charge= 0.068
H6 charge= 0.068
H7 charge=-0.002
H8 charge=-0.003
C9 charge=-0.571
H10 charge= 0.123
H11 charge= 0.122
H12 charge= 0.123
C13 charge=-0.683
H14 charge= 0.138
H15 charge= 0.139
H16 charge= 0.165
C17 charge=-0.572
H18 charge= 0.122
H19 charge= 0.124
H20 charge= 0.124
with a dipole moment of 0.05157 Debye

Bond Lengths:

between C1 and C2: distance=1.559 ang___ between C1 and C9: distance=1.548 ang___
between C1 and C13: distance=1.547 ang___ between C1 and H16: distance=2.199 ang___
between C1 and C17: distance=1.548 ang___ between C2 and C3: distance=1.540 ang___
between C2 and H4: distance=2.189 ang___ between C2 and H7: distance=1.110 ang___
between C2 and H8: distance=1.110 ang___ between C2 and C9: distance=2.556 ang___
between C2 and C17: distance=2.556 ang___ between C3 and H4: distance=1.103 ang___
between C3 and H5: distance=1.104 ang___ between C3 and H6: distance=1.104 ang___
between C3 and C9: distance=3.136 ang___ between C3 and C17: distance=3.135 ang___
between C9 and H10: distance=1.106 ang___ between C9 and H11: distance=1.105 ang___
between C9 and H12: distance=1.105 ang___ between C9 and C13: distance=2.516 ang___
between C13 and H14: distance=1.106 ang___ between C13 and H15: distance=1.106 ang___
between C13 and H16: distance=1.106 ang___ between C13 and C17: distance=2.518 ang___
between C17 and H18: distance=1.105 ang___ between C17 and H19: distance=1.106 ang___
between C17 and H20: distance=1.105 ang___

Bond Angles:

for C3-C2-C1: angle=116.2 deg___ for H4-C3-C2: angle=110.7 deg___
for H5-C3-C2: angle=111.8 deg___ for H6-C3-C2: angle=111.7 deg___
for H7-C2-C1: angle=107.9 deg___ for H8-C2-C1: angle=107.8 deg___
for C9-C1-C2: angle=110.7 deg___ for H10-C9-C1: angle=110.9 deg___
for H11-C9-C1: angle=110.5 deg___ for H12-C9-C1: angle=111.9 deg___
for C13-C1-C2: angle=107.9 deg___ for H14-C13-C1: angle=110.9 deg___
for H15-C13-C1: angle=111.0 deg___ for H16-C13-C1: angle=110.9 deg___
for C17-C1-C2: angle=110.7 deg___ for H18-C17-C1: angle=110.5 deg___
for H19-C17-C1: angle=111.0 deg___ for H20-C17-C1: angle=111.9 deg___

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Bond Orders (Mulliken):

between C1 and C2: order=0.660___ between C1 and C9: order=0.971___
between C1 and C13: order=0.833___ between C1 and H16: order=-0.054___
between C1 and C17: order=0.972___ between C2 and C3: order=0.721___
between C2 and H4: order=-0.059___ between C2 and H7: order=1.006___
between C2 and H8: order=1.006___ between C2 and C9: order=-0.074___
between C2 and C17: order=-0.075___ between C3 and H4: order=1.013___
between C3 and H5: order=0.990___ between C3 and H6: order=0.990___
between C3 and C9: order=0.059___ between C3 and C17: order=0.059___
between C9 and H10: order=0.964___ between C9 and H11: order=0.981___
between C9 and H12: order=0.983___ between C9 and C13: order=-0.103___
between C13 and H14: order=0.974___ between C13 and H15: order=0.975___
between C13 and H16: order=1.011___ between C13 and C17: order=-0.102___
between C17 and H18: order=0.981___ between C17 and H19: order=0.964___
between C17 and H20: order=0.984___

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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 1.9817 electrons
__has 50.92% C 1 character in a sp2.97 hybrid
__has 49.08% C 2 character in a sp2.55 hybrid

2. A bonding orbital for C1-C9 with 1.9854 electrons
__has 51.11% C 1 character in a s0.99 p3 hybrid
__has 48.89% C 9 character in a sp2.43 hybrid

3. A bonding orbital for C1-C13 with 1.9839 electrons
__has 51.31% C 1 character in a sp2.99 hybrid
__has 48.69% C13 character in a sp2.43 hybrid

4. A bonding orbital for C1-C17 with 1.9854 electrons
__has 51.11% C 1 character in a s0.99 p3 hybrid
__has 48.89% C17 character in a sp2.43 hybrid

5. A bonding orbital for C2-C3 with 1.9926 electrons
__has 50.17% C 2 character in a sp2.54 hybrid
__has 49.83% C 3 character in a sp2.37 hybrid

6. A bonding orbital for C2-H7 with 1.9840 electrons
__has 58.70% C 2 character in a s0.84 p3 hybrid
__has 41.30% H 7 character in a s orbital

7. A bonding orbital for C2-H8 with 1.9840 electrons
__has 58.71% C 2 character in a s0.84 p3 hybrid
__has 41.29% H 8 character in a s orbital

8. A bonding orbital for C3-H4 with 1.9914 electrons
__has 59.18% C 3 character in a s0.91 p3 hybrid
__has 40.82% H 4 character in a s orbital

9. A bonding orbital for C3-H5 with 1.9915 electrons
__has 58.99% C 3 character in a s0.92 p3 hybrid
__has 41.01% H 5 character in a s orbital

10. A bonding orbital for C3-H6 with 1.9915 electrons
__has 58.99% C 3 character in a s0.92 p3 hybrid
__has 41.01% H 6 character in a s orbital

11. A bonding orbital for C9-H10 with 1.9919 electrons
__has 59.07% C 9 character in a s0.92 p3 hybrid
__has 40.93% H10 character in a s orbital

12. A bonding orbital for C9-H11 with 1.9921 electrons
__has 59.10% C 9 character in a s0.92 p3 hybrid
__has 40.90% H11 character in a s orbital

13. A bonding orbital for C9-H12 with 1.9918 electrons
__has 59.13% C 9 character in a s0.93 p3 hybrid
__has 40.87% H12 character in a s orbital

14. A bonding orbital for C13-H14 with 1.9918 electrons
__has 59.07% C13 character in a s0.93 p3 hybrid
__has 40.93% H14 character in a s orbital

15. A bonding orbital for C13-H15 with 1.9918 electrons
__has 59.07% C13 character in a s0.93 p3 hybrid
__has 40.93% H15 character in a s orbital

16. A bonding orbital for C13-H16 with 1.9923 electrons
__has 59.04% C13 character in a s0.93 p3 hybrid
__has 40.96% H16 character in a s orbital

17. A bonding orbital for C17-H18 with 1.9921 electrons
__has 59.10% C17 character in a s0.92 p3 hybrid
__has 40.90% H18 character in a s orbital

18. A bonding orbital for C17-H19 with 1.9919 electrons
__has 59.07% C17 character in a s0.92 p3 hybrid
__has 40.93% H19 character in a s orbital

19. A bonding orbital for C17-H20 with 1.9918 electrons
__has 59.13% C17 character in a s0.93 p3 hybrid
__has 40.87% H20 character in a s orbital

-With core pairs on: C 1 C 2 C 3 C 9 C13 C17 -

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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.

The interaction of bonding donor orbital, 7, for C2-H8 with the antibonding acceptor orbital, 211, for C1-C9 is 20.0 kJ/mol.

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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.

29 ----- 2.007
28 ----- 1.918

27 ----- 1.481

26 ----- 1.108


25 -^-v- -7.372

24 -^-v- -7.527
23 -^-v- -7.566

22 -^-v- -8.102

21 -^-v- -8.530
20 -^-v- -8.562

19 -^-v- -8.938

18 -^-v- -9.097

17 -^-v- -9.593

16 -^-v- -10.20

15 -^-v- -10.60

14 -^-v- -11.09
13 -^-v- -11.15


12 -^-v- -12.71


11 -^-v- -15.05


10 -^-v- -16.56 9 -^-v- -16.57


8 -^-v- -17.92


7 -^-v- -20.18


6 -^-v- -265.8 5 -^-v- -265.8 4 -^-v- -265.8
3 -^-v- -265.8

2 -^-v- -266.0

1 -^-v- -266.6

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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 = -237.1435508456 Hartrees

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