Vibrational Frequencies calculated at B2PLYP=FULL/cc-pVTZ
| 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 |
2359 |
2255 |
0.00 |
|
|
|
| 2 |
Σg |
877 |
839 |
0.00 |
|
|
|
| 3 |
Σu |
2184 |
2087 |
2.39 |
|
|
|
| 4 |
Πg |
538 |
514 |
0.00 |
|
|
|
| 4 |
Πg |
538 |
514 |
0.00 |
|
|
|
| 5 |
Πu |
250 |
239 |
20.43 |
|
|
|
| 5 |
Πu |
250 |
239 |
20.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3497.4 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3342.8 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.