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 |
Σ |
3567 |
3358 |
89.29 |
|
|
|
2 |
Σ |
2232 |
2101 |
8.83 |
|
|
|
3 |
Σ |
656 |
618 |
0.66 |
|
|
|
4 |
Π |
714 |
672 |
38.74 |
|
|
|
4 |
Π |
714 |
672 |
38.74 |
|
|
|
5 |
Π |
377 |
355 |
6.78 |
|
|
|
5 |
Π |
377 |
355 |
6.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4317.3 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 4065.2 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.