Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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' |
1914 |
1821 |
209.54 |
|
|
|
| 2 |
A' |
1298 |
1235 |
235.14 |
|
|
|
| 3 |
A' |
780 |
742 |
142.51 |
|
|
|
| 4 |
A' |
759 |
722 |
62.30 |
|
|
|
| 5 |
A' |
492 |
468 |
189.40 |
|
|
|
| 6 |
A' |
380 |
362 |
84.64 |
|
|
|
| 7 |
A' |
215 |
205 |
0.84 |
|
|
|
| 8 |
A" |
720 |
685 |
6.95 |
|
|
|
| 9 |
A" |
116 |
110 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3336.8 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3175.0 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.