Vibrational Frequencies calculated at MP3/TZVP
| 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' |
4043 |
3781 |
0.00 |
|
|
|
| 2 |
A' |
708 |
662 |
0.00 |
|
|
|
| 3 |
A' |
628 |
587 |
0.00 |
|
|
|
| 4 |
A" |
348 |
326 |
535.62 |
|
|
|
| 5 |
A" |
289 |
271 |
1.12 |
|
|
|
| 6 |
E' |
4041 |
3779 |
110.87 |
|
|
|
| 6 |
E' |
4041 |
3779 |
110.87 |
|
|
|
| 7 |
E' |
950 |
888 |
209.94 |
|
|
|
| 7 |
E' |
950 |
888 |
209.94 |
|
|
|
| 8 |
E' |
641 |
599 |
241.82 |
|
|
|
| 8 |
E' |
641 |
599 |
241.82 |
|
|
|
| 9 |
E' |
219 |
205 |
40.31 |
|
|
|
| 9 |
E' |
219 |
205 |
40.31 |
|
|
|
| 10 |
E" |
371 |
347 |
0.00 |
|
|
|
| 10 |
E" |
371 |
347 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9230.5 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8632.3 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.