Vibrational Frequencies calculated at MP4=FULL/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 |
Ag |
3416 |
3289 |
|
|
|
|
| 2 |
Ag |
2111 |
2033 |
|
|
|
|
| 3 |
Ag |
1167 |
1124 |
|
|
|
|
| 4 |
Ag |
910 |
876 |
|
|
|
|
| 5 |
Ag |
293 |
282 |
|
|
|
|
| 6 |
Au |
951 |
915 |
|
|
|
|
| 7 |
Au |
259 |
249 |
|
|
|
|
| 8 |
Bg |
684 |
659 |
|
|
|
|
| 9 |
Bu |
3417 |
3290 |
|
|
|
|
| 10 |
Bu |
1691 |
1628 |
|
|
|
|
| 11 |
Bu |
1136 |
1094 |
|
|
|
|
| 12 |
Bu |
288 |
277 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8160.7 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7857.9 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.