Vibrational Frequencies calculated at MP2=FULL/TZVP
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' |
1369 |
1304 |
116.94 |
|
|
|
2 |
A' |
597 |
569 |
173.78 |
|
|
|
3 |
A' |
433 |
413 |
12.15 |
|
|
|
4 |
A' |
422 |
402 |
48.05 |
|
|
|
5 |
A' |
257 |
245 |
3.72 |
|
|
|
6 |
A' |
196 |
187 |
6.90 |
|
|
|
7 |
A" |
698 |
665 |
454.95 |
|
|
|
8 |
A" |
458 |
437 |
4.72 |
|
|
|
9 |
A" |
346 |
329 |
0.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2388.2 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2275.2 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.