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 |
Σg |
1464 |
1367 |
0.00 |
|
|
|
2 |
Σu |
1694 |
1582 |
1981.78 |
|
|
|
3 |
Πu |
523 |
488 |
5.18 |
|
|
|
3 |
Πu |
482 |
450 |
11.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2081.5 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1943.5 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.