Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVDZ
| 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 |
408 |
392 |
18.22 |
|
|
|
| 2 |
A1 |
186 |
179 |
2.34 |
|
|
|
| 3 |
E |
382 |
367 |
93.63 |
|
|
|
| 3 |
E |
382 |
367 |
93.61 |
|
|
|
| 4 |
E |
145 |
140 |
0.57 |
|
|
|
| 4 |
E |
145 |
140 |
0.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 823.6 cm
-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 792.1 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.