CH3NH2, methylamine

\ /
H4 - C1 - N2
/ \
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= 0.261
N2 charge=-0.996
H3 charge= 0.019
H4 charge=-0.052
H5 charge= 0.019
H6 charge= 0.374
H7 charge= 0.374
with a dipole moment of 1.47919 Debye

Bond Lengths:

between C1 and N2: distance=1.479 ang___ between C1 and H3: distance=1.104 ang___
between C1 and H4: distance=1.112 ang___ between C1 and H5: distance=1.104 ang___
between N2 and H6: distance=1.024 ang___ between N2 and H7: distance=1.024 ang___

Bond Angles:

for H3-C1-N2: angle=109.2 deg___ for H4-C1-N2: angle=115.4 deg___
for H5-C1-N2: angle=109.1 deg___ for H6-N2-C1: angle=110.8 deg___
for H7-N2-C1: angle=110.9 deg___

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Bond Orders (Mulliken):

between C1 and N2: order=0.856___ between C1 and H3: order=0.982___
between C1 and H4: order=0.986___ between C1 and H5: order=0.982___
between N2 and H6: order=0.936___ between N2 and H7: order=0.936___

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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-N2 with 1.9979 electrons
__has 40.75% C 1 character in a sp2.68 hybrid
__has 59.25% N 2 character in a sp2.20 hybrid

2. A bonding orbital for C1-H3 with 1.9931 electrons
__has 58.59% C 1 character in a s0.95 p3 hybrid
__has 41.41% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9973 electrons
__has 57.68% C 1 character in a s0.99 p3 hybrid
__has 42.32% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9931 electrons
__has 58.59% C 1 character in a s0.95 p3 hybrid
__has 41.41% H 5 character in a s orbital

5. A bonding orbital for N2-H6 with 1.9919 electrons
__has 67.28% N 2 character in a s0.96 p3 hybrid
__has 32.72% H 6 character in a s orbital

6. A bonding orbital for N2-H7 with 1.9920 electrons
__has 67.28% N 2 character in a s0.96 p3 hybrid
__has 32.72% H 7 character in a s orbital

9. A lone pair orbital for N2 with 1.9695 electrons
__made from a s0.77 p3 hybrid

-With core pairs on: C 1 N 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.

The interaction of lone pair donor orbital, 9, for N2 with the antibonding acceptor orbital, 75, for C1-H4 is 44.3 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.

13 ----- 3.748

12 ----- 2.667

11 ----- 2.116

10 ----- 1.109

9 -^-v- -5.295

8 -^-v- -8.752

7 -^-v- -9.726

6 -^-v- -10.70

5 -^-v- -11.93

4 -^-v- -16.02

3 -^-v- -21.42

2 -^-v- -266.6

1 -^-v- -376.6

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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 = -95.8923870343 Hartrees

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