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 |
1898 |
1805 |
565.34 |
|
|
|
2 |
A1 |
748 |
712 |
121.94 |
|
|
|
3 |
A1 |
545 |
519 |
2.07 |
|
|
|
4 |
E |
866 |
824 |
296.61 |
|
|
|
4 |
E |
866 |
824 |
296.61 |
|
|
|
5 |
E |
515 |
490 |
66.30 |
|
|
|
5 |
E |
515 |
490 |
66.30 |
|
|
|
6 |
E |
402 |
383 |
0.65 |
|
|
|
6 |
E |
402 |
383 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3378.5 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3214.6 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.