Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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 |
2494 |
2348 |
0.00 |
|
|
|
2 |
Σg |
881 |
830 |
0.00 |
|
|
|
3 |
Σu |
2284 |
2151 |
2.09 |
|
|
|
4 |
Πg |
700 |
659 |
0.00 |
|
|
|
4 |
Πg |
700 |
659 |
0.00 |
|
|
|
5 |
Πu |
295 |
278 |
22.23 |
|
|
|
5 |
Πu |
295 |
278 |
22.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3823.6 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3600.3 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.