Vibrational Frequencies calculated at CCSD=FULL/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
926 |
879 |
135.01 |
|
|
|
2 |
A1 |
477 |
453 |
33.10 |
|
|
|
3 |
E |
913 |
867 |
179.85 |
|
|
|
3 |
E |
913 |
867 |
179.85 |
|
|
|
4 |
E |
334 |
317 |
5.77 |
|
|
|
4 |
E |
334 |
317 |
5.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1948.0 cm
-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 1850.2 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.