## CH3NH3+, Methylammonium ion

 H3 H8 H7 \ | / H5 - C1 - N2 / \ H4 H6
The ion charge is 1.

## Atomic Charges and Dipole Moment

C1 charge=-0.161
N2 charge=-0.341
H3 charge= 0.155
H4 charge= 0.156
H5 charge= 0.156
H6 charge= 0.344
H7 charge= 0.344
H8 charge= 0.344
with a dipole moment of 2.11591 Debye

## Bond Lengths:

between C1 and N2: distance=1.525 ang___ between C1 and H3: distance=1.099 ang___
between C1 and H4: distance=1.099 ang___ between C1 and H5: distance=1.099 ang___
between N2 and H6: distance=1.036 ang___ between N2 and H7: distance=1.036 ang___
between N2 and H8: distance=1.036 ang___

## Bond Angles:

for H3-C1-N2: angle=108.5 deg___ for H4-C1-N2: angle=108.4 deg___
for H5-C1-N2: angle=108.4 deg___ for H6-N2-C1: angle=111.3 deg___
for H7-N2-C1: angle=111.3 deg___ for H8-N2-C1: angle=111.3 deg___

## Bond Orders (Mulliken):

between C1 and N2: order=0.761___ between C1 and H3: order=0.944___
between C1 and H4: order=0.944___ between C1 and H5: order=0.944___
between N2 and H6: order=0.831___ between N2 and H7: order=0.831___
between N2 and H8: order=0.831___

## 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 1.9980 electrons
__has 32.71% C 1 character in a s0.81 p3 hybrid
__has 67.29% N 2 character in a sp2.32 hybrid

2. A bonding orbital for C1-H3 with 1.9932 electrons
__has 61.30% C 1 character in a sp2.79 hybrid
__has 38.70% H 3 character in a s orbital

3. A bonding orbital for C1-H4 with 1.9932 electrons
__has 61.30% C 1 character in a sp2.79 hybrid
__has 38.70% H 4 character in a s orbital

4. A bonding orbital for C1-H5 with 1.9932 electrons
__has 61.30% C 1 character in a sp2.79 hybrid
__has 38.70% H 5 character in a s orbital

5. A bonding orbital for N2-H6 with 1.9960 electrons
__has 72.58% N 2 character in a s0.91 p3 hybrid
__has 27.42% H 6 character in a s orbital

6. A bonding orbital for N2-H7 with 1.9960 electrons
__has 72.58% N 2 character in a s0.91 p3 hybrid
__has 27.42% H 7 character in a s orbital

7. A bonding orbital for N2-H8 with 1.9959 electrons
__has 72.57% N 2 character in a s0.91 p3 hybrid
__has 27.43% H 8 character in a s orbital

-With core pairs on: C 1 N 2 -

#### 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.

13 ----- -4.072 12 ----- -4.073
11 ----- -4.116

10 ----- -5.926

9 -^-v- -15.67 8 -^-v- -15.67

7 -^-v- -18.00

6 -^-v- -20.41 5 -^-v- -20.42

4 -^-v- -23.47

3 -^-v- -30.78

2 -^-v- -273.3

1 -^-v- -386.6

## 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 = -96.2474852724 Hartrees