Vibrational Frequencies calculated at MP2/cc-pV(T+d)Z
| 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' |
810 |
771 |
227.31 |
|
|
|
| 2 |
A' |
736 |
701 |
161.28 |
|
|
|
| 3 |
A' |
420 |
400 |
5.78 |
|
|
|
| 4 |
A' |
341 |
325 |
9.55 |
|
|
|
| 5 |
A" |
703 |
670 |
154.48 |
|
|
|
| 6 |
A" |
277 |
264 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1643.3 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1565.2 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.