Vibrational Frequencies calculated at MP2=FULL/cc-pCVTZ
| 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 |
681 |
648 |
0.00 |
|
|
|
| 2 |
Σu |
1633 |
1553 |
517.59 |
|
|
|
| 3 |
Πu |
407 |
387 |
3.83 |
|
|
|
| 3 |
Πu |
407 |
387 |
3.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1564.2 cm
-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 1487.7 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.