Vibrational Frequencies calculated at MP3=FULL/TZVP
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 |
424 |
396 |
24.85 |
|
|
|
2 |
A1 |
202 |
189 |
4.31 |
|
|
|
3 |
E |
404 |
377 |
97.29 |
|
|
|
3 |
E |
404 |
377 |
97.30 |
|
|
|
4 |
E |
159 |
148 |
1.11 |
|
|
|
4 |
E |
159 |
148 |
1.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 875.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 817.8 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.