## 2-methylbutane, CH3CH(CH3)CH2CH3

 H16 H5 H4 | \ | H15 - C13 H17 C3 - H6 | \ | / H14 C1 - C2 / | \ H12 - C9 - H11 H8 H7 \ H10
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= 0.427
C2 charge=-0.005
C3 charge=-0.361
H4 charge= 0.091
H5 charge= 0.080
H6 charge= 0.101
H7 charge= 0.017
H8 charge= 0.022
C9 charge=-0.659
H10 charge= 0.150
H11 charge= 0.142
H12 charge= 0.169
C13 charge=-0.531
H14 charge= 0.134
H15 charge= 0.124
H16 charge= 0.117
H17 charge=-0.020
with a dipole moment of 0.09086 Debye

## Bond Lengths:

between C1 and C2: distance=1.548 ang___ between C1 and H8: distance=2.174 ang___
between C1 and C9: distance=1.542 ang___ between C1 and C13: distance=1.543 ang___
between C1 and H17: distance=1.111 ang___ between C2 and C3: distance=1.541 ang___
between C2 and H4: distance=2.206 ang___ between C2 and H6: distance=2.197 ang___
between C2 and H7: distance=1.108 ang___ between C2 and H8: distance=1.110 ang___
between C2 and C13: distance=2.565 ang___ between C3 and H4: distance=1.105 ang___
between C3 and H5: distance=1.106 ang___ between C3 and H6: distance=1.104 ang___
between C3 and H8: distance=2.181 ang___ between C3 and C13: distance=3.155 ang___
between C9 and H10: distance=1.107 ang___ between C9 and H11: distance=1.105 ang___
between C9 and H12: distance=1.105 ang___ between C9 and C13: distance=2.538 ang___
between C13 and H14: distance=1.107 ang___ between C13 and H15: distance=1.105 ang___
between C13 and H16: distance=1.105 ang___

## Bond Angles:

for C3-C2-C1: angle=114.7 deg___ for H4-C3-C2: angle=111.9 deg___
for H5-C3-C2: angle=110.8 deg___ for H6-C3-C2: angle=111.2 deg___
for H7-C2-C1: angle=108.4 deg___ for H8-C2-C1: angle=108.7 deg___
for C9-C1-C2: angle=110.6 deg___ for H10-C9-C1: angle=110.7 deg___
for H11-C9-C1: angle=111.2 deg___ for H12-C9-C1: angle=111.3 deg___
for C13-C1-C2: angle=112.1 deg___ for H14-C13-C1: angle=110.5 deg___
for H15-C13-C1: angle=111.1 deg___ for H16-C13-C1: angle=112.1 deg___
for H17-C1-C2: angle=107.4 deg___

## Bond Orders (Mulliken):

between C1 and C2: order=0.736___ between C1 and H8: order=-0.092___
between C1 and C9: order=0.847___ between C1 and C13: order=0.940___
between C1 and H17: order=0.936___ between C2 and C3: order=0.762___
between C2 and H4: order=-0.059___ between C2 and H6: order=-0.052___
between C2 and H7: order=0.969___ between C2 and H8: order=1.043___
between C2 and C13: order=-0.166___ between C3 and H4: order=1.003___
between C3 and H5: order=0.977___ between C3 and H6: order=1.007___
between C3 and H8: order=-0.059___ between C3 and C13: order=0.057___
between C9 and H10: order=0.980___ between C9 and H11: order=0.984___
between C9 and H12: order=1.010___ between C9 and C13: order=-0.137___
between C13 and H14: order=0.986___ between C13 and H15: order=0.981___
between C13 and H16: order=0.992___

## 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 1.9863 electrons
__has 50.47% C 1 character in a sp2.74 hybrid
__has 49.53% C 2 character in a sp2.56 hybrid

2. A bonding orbital for C1-C9 with 1.9888 electrons
__has 50.90% C 1 character in a sp2.73 hybrid
__has 49.10% C 9 character in a sp2.43 hybrid

3. A bonding orbital for C1-C13 with 1.9897 electrons
__has 50.74% C 1 character in a sp2.75 hybrid
__has 49.26% C13 character in a sp2.43 hybrid

4. A bonding orbital for C1-H17 with 1.9755 electrons
__has 58.19% C 1 character in a s0.75 p3 hybrid
__has 41.81% H17 character in a s orbital

5. A bonding orbital for C2-C3 with 1.9930 electrons
__has 50.31% C 2 character in a sp2.53 hybrid
__has 49.69% C 3 character in a sp2.38 hybrid

6. A bonding orbital for C2-H7 with 1.9843 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 1.9844 electrons
__has 58.54% C 2 character in a s0.84 p3 hybrid
__has 41.46% H 8 character in a s orbital

8. A bonding orbital for C3-H4 with 1.9920 electrons
__has 58.97% C 3 character in a s0.92 p3 hybrid
__has 41.03% H 4 character in a s orbital

9. A bonding orbital for C3-H5 with 1.9919 electrons
__has 58.90% C 3 character in a s0.91 p3 hybrid
__has 41.10% H 5 character in a s orbital

10. A bonding orbital for C3-H6 with 1.9921 electrons
__has 59.15% C 3 character in a s0.92 p3 hybrid
__has 40.85% H 6 character in a s orbital

11. A bonding orbital for C9-H10 with 1.9922 electrons
__has 58.90% C 9 character in a s0.92 p3 hybrid
__has 41.10% H10 character in a s orbital

12. A bonding orbital for C9-H11 with 1.9922 electrons
__has 59.08% C 9 character in a s0.93 p3 hybrid
__has 40.92% H11 character in a s orbital

13. A bonding orbital for C9-H12 with 1.9926 electrons
__has 59.08% C 9 character in a s0.93 p3 hybrid
__has 40.92% H12 character in a s orbital

14. A bonding orbital for C13-H14 with 1.9922 electrons
__has 58.88% C13 character in a s0.92 p3 hybrid
__has 41.12% H14 character in a s orbital

15. A bonding orbital for C13-H15 with 1.9925 electrons
__has 59.12% C13 character in a s0.93 p3 hybrid
__has 40.88% H15 character in a s orbital

16. A bonding orbital for C13-H16 with 1.9921 electrons
__has 59.17% C13 character in a s0.94 p3 hybrid
__has 40.83% H16 character in a s orbital

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

#### 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.

## 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.

25 ----- 2.167

24 ----- 1.923

23 ----- 1.470
22 ----- 1.400

21 -^-v- -7.431

20 -^-v- -7.566

19 -^-v- -7.704

18 -^-v- -8.246

17 -^-v- -8.571

16 -^-v- -9.049

15 -^-v- -9.163

14 -^-v- -9.903

13 -^-v- -10.38

12 -^-v- -10.78

11 -^-v- -11.29

10 -^-v- -13.39

9 -^-v- -15.09

8 -^-v- -16.53

7 -^-v- -17.81

6 -^-v- -19.79

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

2 -^-v- -266.0

1 -^-v- -266.3

## 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 = -197.8206052392 Hartrees