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 |
A1 |
417 |
398 |
21.61 |
|
|
|
| 2 |
A1 |
193 |
184 |
2.65 |
|
|
|
| 3 |
E |
391 |
374 |
97.56 |
|
|
|
| 3 |
E |
391 |
374 |
97.54 |
|
|
|
| 4 |
E |
150 |
144 |
0.66 |
|
|
|
| 4 |
E |
150 |
144 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 846.2 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 808.8 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.