Vibrational Frequencies calculated at MP3=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 |
574 |
535 |
0.06 |
|
|
|
2 |
A1 |
373 |
348 |
0.17 |
|
|
|
3 |
E |
749 |
699 |
38.45 |
|
|
|
3 |
E |
749 |
699 |
38.45 |
|
|
|
4 |
E |
278 |
259 |
0.12 |
|
|
|
4 |
E |
278 |
259 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1500.1 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1399.0 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.