Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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 |
2362 |
2362 |
0.00 |
|
|
|
2 |
Σg |
878 |
878 |
0.00 |
|
|
|
3 |
Σu |
2191 |
2191 |
1.97 |
|
|
|
4 |
Πg |
528 |
528 |
0.00 |
|
|
|
4 |
Πg |
528 |
528 |
0.00 |
|
|
|
5 |
Πu |
245 |
245 |
19.01 |
|
|
|
5 |
Πu |
245 |
245 |
19.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3488.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3488.9 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.