Vibrational Frequencies calculated at CCD/cc-pVTZ
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' |
1301 |
1214 |
151.51 |
|
|
|
2 |
A' |
771 |
720 |
146.58 |
|
|
|
3 |
A' |
539 |
503 |
2.77 |
|
|
|
4 |
A' |
526 |
491 |
37.16 |
|
|
|
5 |
A' |
351 |
328 |
9.35 |
|
|
|
6 |
A' |
245 |
229 |
3.21 |
|
|
|
7 |
A" |
745 |
696 |
650.34 |
|
|
|
8 |
A" |
543 |
507 |
12.60 |
|
|
|
9 |
A" |
455 |
425 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2738.3 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2556.8 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.