Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ
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 |
2241 |
2130 |
0.00 |
|
|
|
2 |
Σg |
861 |
818 |
0.00 |
|
|
|
3 |
Σu |
2037 |
1936 |
13.72 |
|
|
|
4 |
Πg |
518 |
492 |
0.00 |
|
|
|
4 |
Πg |
518 |
492 |
0.00 |
|
|
|
5 |
Πu |
238 |
226 |
16.08 |
|
|
|
5 |
Πu |
238 |
226 |
16.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3325.5 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3160.6 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.