Vibrational Frequencies calculated at B2PLYP=FULL/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3534 |
3534 |
95.84 |
|
|
|
2 |
Σ |
2189 |
2189 |
24.65 |
|
|
|
3 |
Σ |
764 |
764 |
8.70 |
|
|
|
4 |
Π |
602 |
602 |
42.60 |
|
|
|
4 |
Π |
602 |
602 |
42.60 |
|
|
|
5 |
Π |
336 |
336 |
0.86 |
|
|
|
5 |
Π |
336 |
336 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4180.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4180.7 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.