Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G*
| 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 |
2364 |
2364 |
0.00 |
|
|
|
| 2 |
Σg |
878 |
878 |
0.00 |
|
|
|
| 3 |
Σu |
2154 |
2154 |
2.93 |
|
|
|
| 4 |
Πg |
771 |
771 |
0.00 |
|
|
|
| 4 |
Πg |
771 |
771 |
0.00 |
|
|
|
| 5 |
Πu |
314 |
314 |
10.70 |
|
|
|
| 5 |
Πu |
314 |
314 |
10.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3783.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3783.3 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.