Vibrational Frequencies calculated at MP2/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2917 |
2732 |
0.00 |
|
|
|
2 |
Σg |
1298 |
1216 |
0.00 |
|
|
|
3 |
Σu |
2877 |
2694 |
26.37 |
|
|
|
4 |
Πg |
456 |
427 |
0.00 |
|
|
|
4 |
Πg |
456 |
427 |
0.00 |
|
|
|
5 |
Πu |
624 |
585 |
3.08 |
|
|
|
5 |
Πu |
624 |
585 |
3.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4626.3 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 4332.6 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.