RichardZhang

Borane

Optimization of Borane(3-21G)

Optimization of Borane(6-31G)

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BH3

Vibrational Information

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

The IR spectrum of Ammonia borane

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. In addition, the vibration mode 4 is IR inactive, which therefore also missed in the IR spectrum.

The molecular orbital of Borane

No obvious differences can be observed between the real and LCAO MOs, which means that the ......

Association energy calculation

Optimization of Ammonia(6-31G)

1.RB3LYP/6-31G:

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Ammonia

Vibrational Information

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

The IR spectrum of Ammonia

Optimization of Ammonia Borane(6-31G)

1.RB3LYP/6-31G:

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Ammonia Borane

Calculation process

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:

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Boron tribromide

Vibrational Information

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 IR spectrum of Borone tribromide

The pps-optimisation of BBr3: DOI:10042/202437

The pps-frequency of BBr3: DOI:10042/202439

Project of aromaticity

Optimization of Benzene

1.RB3YLP/6-31G:

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Benzene

Optimization of Borazine

1.RB3YLP/6-31G:

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Borazine

The Natural Bond Orbital analysis

The charge diagram of Benzene

The charge diagram of Borazine

The atoms in benzene

Atom	Charge/a.u	Electronegativity
c	-0.239	2.5
H	0.239	2.2

The atoms in borazine

Atom	Charge/a.u	Electronegativity
B	0.747	2.0
N	-1.102	3.04
H	0.432	2.2
H	-0.077	2.2

The atoms in borazine

MOs of Benzene	MOs of Borazine	blablabla