Mod All Hail The Return Of GaussView

Introduction

A few choice words

Useful Base Wiki Code

Table 1

p1	p2	Energy (Kcal/mol)	Plot	Info
XXXXXX	XXXXXX	XXXXXX	XXXXXX	XXXXXX

File:Vib1gobbetttester.ogv

A spacesuited astronaut slowly climbs down a ladder on a complicated metal structure, and then hops the last step onto a bright terrain.

Television clip of Buzz descending the ladder and stepping onto the moon.

EX₃

BH₃

B3LYP/6-31G level

The following BH₃ molecule was optimised. The optimisation was then checked by frequency and vibrational analysis.

Item               Value     Threshold  Converged?
 Maximum Force            0.000190     0.000450     YES
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.000747     0.001800     YES
 RMS     Displacement     0.000374     0.001200     YES
 

 Low frequencies ---   -0.2260   -0.1035   -0.0054   48.0278   49.0875   49.0880
 Low frequencies --- 1163.7224 1213.6715 1213.6741

Click this link for the full .log file

BH3

Vibrational Analysis

Table 1

Frequency (cm1)	Intensity (arbitrary units)	Symmetry	IR Active?	Type
1163	92	A2"	Yes	Out-of-Plane Bend
1213	14	E'	Very Slight	Bend
1213	14	E'	Very Slight	Bend
2579	0	A1'	No	Symmetric Stretch
2712	126	E'	Yes	Asymmetric Stretch
2712	126	E'	Yes	Asymmetric Stretch

In your wiki explain why are there less than six peaks in the spectrum, when there are obviously six vibrations

MO Analysis

add ref to Dr Hunt's original

Are there any significant differences between the real and LCAO MOs?

What does this say about the accuracy and usefulness of qualitative MO theory?