Vibrational Frequencies calculated at MP2/CEP-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 |
A1 |
1321 |
1254 |
169.57 |
|
|
|
2 |
A1 |
768 |
730 |
225.21 |
|
|
|
3 |
A1 |
511 |
485 |
132.37 |
|
|
|
4 |
B1 |
698 |
662 |
5.94 |
|
|
|
5 |
B2 |
2008 |
1907 |
235.12 |
|
|
|
6 |
B2 |
527 |
501 |
7.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2916.7 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2769.1 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.