Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A1 |
545 |
545 |
0.63 |
|
|
|
2 |
A1 |
357 |
357 |
0.18 |
|
|
|
3 |
E |
631 |
631 |
91.92 |
|
|
|
3 |
E |
631 |
631 |
91.92 |
|
|
|
4 |
E |
261 |
261 |
1.25 |
|
|
|
4 |
E |
261 |
261 |
1.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1343.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1343.3 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.