Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
2124 |
2046 |
0.00 |
|
|
|
| 2 |
Σg |
808 |
778 |
0.00 |
|
|
|
| 3 |
Σu |
1870 |
1801 |
15.32 |
|
|
|
| 4 |
Πg |
526 |
507 |
0.00 |
|
|
|
| 4 |
Πg |
526 |
507 |
0.00 |
|
|
|
| 5 |
Πu |
235 |
227 |
12.91 |
|
|
|
| 5 |
Πu |
235 |
227 |
12.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3162.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3045.9 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.