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' |
1790 |
1706 |
236.28 |
|
|
|
| 2 |
A' |
966 |
920 |
3.34 |
|
|
|
| 3 |
A' |
776 |
739 |
43.37 |
|
|
|
| 4 |
A' |
335 |
319 |
195.11 |
|
|
|
| 5 |
A' |
267 |
254 |
6.90 |
|
|
|
| 6 |
A" |
326 |
311 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2229.7 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 2124.2 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.