Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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 |
908 |
864 |
138.87 |
|
|
|
| 2 |
A1 |
489 |
465 |
28.58 |
|
|
|
| 3 |
E |
877 |
834 |
201.44 |
|
|
|
| 3 |
E |
877 |
834 |
201.44 |
|
|
|
| 4 |
E |
348 |
331 |
4.93 |
|
|
|
| 4 |
E |
348 |
331 |
4.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1922.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1829.3 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.