Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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' |
3188 |
2997 |
6.40 |
|
|
|
2 |
A' |
1468 |
1380 |
0.11 |
|
|
|
3 |
A' |
1277 |
1201 |
56.14 |
|
|
|
4 |
A' |
781 |
735 |
82.98 |
|
|
|
5 |
A' |
633 |
595 |
19.41 |
|
|
|
6 |
A' |
233 |
219 |
0.25 |
|
|
|
7 |
A" |
3272 |
3077 |
0.01 |
|
|
|
8 |
A" |
1170 |
1100 |
0.02 |
|
|
|
9 |
A" |
864 |
813 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6443.2 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 6058.6 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.