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' |
1980 |
1849 |
389.22 |
|
|
|
2 |
A' |
1182 |
1104 |
414.34 |
|
|
|
3 |
A' |
795 |
742 |
87.05 |
|
|
|
4 |
A' |
519 |
484 |
0.60 |
|
|
|
5 |
A' |
420 |
393 |
0.75 |
|
|
|
6 |
A" |
697 |
651 |
18.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2796.4 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 2611.0 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.