Vibrational Frequencies calculated at MP2=FULL/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3241 |
3028 |
29.14 |
|
|
|
2 |
A' |
1403 |
1311 |
98.99 |
|
|
|
3 |
A' |
1155 |
1079 |
215.79 |
|
|
|
4 |
A' |
851 |
795 |
145.47 |
|
|
|
5 |
A' |
597 |
558 |
8.01 |
|
|
|
6 |
A' |
420 |
392 |
0.42 |
|
|
|
7 |
A" |
1428 |
1334 |
36.98 |
|
|
|
8 |
A" |
1195 |
1117 |
202.54 |
|
|
|
9 |
A" |
374 |
349 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5331.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4981.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.