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' |
3244 |
3032 |
9.42 |
|
|
|
| 2 |
A' |
1381 |
1291 |
24.60 |
|
|
|
| 3 |
A' |
1138 |
1063 |
173.62 |
|
|
|
| 4 |
A' |
775 |
724 |
42.10 |
|
|
|
| 5 |
A' |
469 |
438 |
2.08 |
|
|
|
| 6 |
A' |
292 |
273 |
0.23 |
|
|
|
| 7 |
A" |
1340 |
1252 |
73.31 |
|
|
|
| 8 |
A" |
857 |
801 |
235.55 |
|
|
|
| 9 |
A" |
376 |
352 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4936.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4612.7 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.