Vibrational Frequencies calculated at MP4/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 |
Ag |
3416 |
3416 |
|
|
|
|
| 2 |
Ag |
2009 |
2009 |
|
|
|
|
| 3 |
Ag |
1162 |
1162 |
|
|
|
|
| 4 |
Ag |
897 |
897 |
|
|
|
|
| 5 |
Ag |
328 |
328 |
|
|
|
|
| 6 |
Au |
934 |
934 |
|
|
|
|
| 7 |
Au |
243 |
243 |
|
|
|
|
| 8 |
Bg |
687 |
687 |
|
|
|
|
| 9 |
Bu |
3416 |
3416 |
|
|
|
|
| 10 |
Bu |
1674 |
1674 |
|
|
|
|
| 11 |
Bu |
1116 |
1116 |
|
|
|
|
| 12 |
Bu |
278 |
278 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8078.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8078.7 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.