RichardZhang
Contents
Borane
1.RB3LYP/3-21G:
2.RB3LYP/6-31G:
The optimisation file is liked to here
| BH3 |
| Mode | Vibration | Intensity | Symmetry | IR Active | Type |
|---|---|---|---|---|---|
| 1 | 1163 | 93 | A2' | Yes | out-of-plane bend |
| 2 | 1213 | 14 | E' | Yes | bend |
| 3 | 1213 | 14 | E' | Yes | bend |
| 4 | 2582 | 0 | A1' | No | symmetric stretch |
| 5 | 2715 | 126 | E' | Yes | asymmetric stretch |
| 6 | 2715 | 126 | E' | Yes | asymmetric stretch |
There are less than six peaks in the spectrum even though there are obvious six vibrations. This is because the translation modes are degenerate each other, such as mode 2 and mod 3, mode 5 and mode 6.
Ammonia
RB3LYP/6-31g:
The optimisation file is liked to here
| Ammonia |
| Mode | Vibration | Intensity | Symmetry | IR Active | Type |
|---|---|---|---|---|---|
| 1 | 1694 | 145 | A | Yes | out-of-plane bend |
| 2 | 1694 | 13 | E | Yes | bend |
| 3 | 1694 | 13 | E | Yes | bend |
| 4 | 3461 | 1 | A1 | No | symmetric stretch |
| 5 | 3589 | 0 | E | No | asymmetric stretch |
| 6 | 3589 | 0 | E | No | asymmetric stretch |
Ammonia Borane
RB3LYP/6-31g:
The optimisation file is liked to here
| Ammonia Borane |
Association energy
E(NH3)=-56.55776863 a.u ≈ -1.48492x10^5 kJ/mol
E(BH3)=-26.61532360 a.u ≈ -6.9879x10^4 kJ/mol
E(NH3BH3)=-83.22469012 a.u ≈ -2.18506x10^5 kJ/mol
ΔE = E(NH3BH3)-[E(BH3)+E(NH3)] = -2.18506x10^5+(6.9879x10^4+1.48492x10^5) ≈ -135 kJ/mol
The value of association energy is a negative value, which means the B-N dative bond is stronger than the ?
Borone tribromide
1. RB3LYP/GEN:
The optimisation file is liked to here
| Boron tribromide |
| Mode | Vibration | Intensity | Symmetry | IR Active | Type |
|---|---|---|---|---|---|
| 1 | 156 | 145 | E' | NO | asymmetric stretch |
| 2 | 156 | 13 | E' | NO | asymmetric stretch |
| 3 | 268 | 13 | A1' | NO | symmetric stretch |
| 4 | 378 | 1 | A2 | Yes | out-of-plane bend |
| 5 | 763 | 0 | E' | Yes | bend |
| 6 | 763 | 0 | E' | Yes | bend |
The pps-optimisation of BBr3: DOI:10042/202437
The pps-frequency of BBr3: DOI:10042/202439
Benzene
1.RB3YLP/6-31G:
The optimisation file is liked to here
| Benzene |
Borazine
1.RB3YLP/6-31G:
The optimisation file is liked to here
| Borazine |
The Natural Bond Orbital analysis
The charge of carbon in the benzene: -0.239
The charge of hydrogen in the benzene: 0.239
The charge of boron in the borazine: 0.747
The charge of hydrogen in the borazine: -1.102
The charge of nitrogen in the borazine: -0.077 and 0.432
