Vibrational Frequencies calculated at CCSD(T)=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 |
A' |
1778 |
1726 |
|
|
|
|
2 |
A' |
1328 |
1289 |
|
|
|
|
3 |
A' |
804 |
780 |
|
|
|
|
4 |
A' |
732 |
711 |
|
|
|
|
5 |
A' |
567 |
550 |
|
|
|
|
6 |
A' |
385 |
374 |
|
|
|
|
7 |
A' |
217 |
211 |
|
|
|
|
8 |
A" |
713 |
692 |
|
|
|
|
9 |
A" |
110 |
107 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3316.9 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3219.7 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.