Vibrational Frequencies calculated at MP2/CEP-121G*
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 |
696 |
663 |
0.00 |
|
|
|
2 |
Σu |
1517 |
1446 |
314.75 |
|
|
|
3 |
Πu |
353 |
337 |
166.89 |
|
|
|
3 |
Πu |
353 |
337 |
166.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1460.2 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 1391.3 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.