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 |
Σg |
2230 |
2121 |
0.00 |
|
|
|
2 |
Σg |
484 |
460 |
0.00 |
|
|
|
3 |
Σu |
1022 |
973 |
56.72 |
|
|
|
4 |
Πg |
342 |
325 |
0.00 |
|
|
|
4 |
Πg |
342 |
325 |
0.00 |
|
|
|
5 |
Πu |
179 |
170 |
1.92 |
|
|
|
5 |
Πu |
179 |
170 |
1.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2388.7 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2272.9 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.