Vibrational Frequencies calculated at MP4=FULL/3-21G
| 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 |
3194 |
3126 |
|
|
|
|
| 2 |
Ag |
2076 |
2032 |
|
|
|
|
| 3 |
Ag |
1192 |
1167 |
|
|
|
|
| 4 |
Ag |
886 |
867 |
|
|
|
|
| 5 |
Ag |
289 |
283 |
|
|
|
|
| 6 |
Au |
954 |
934 |
|
|
|
|
| 7 |
Au |
267 |
261 |
|
|
|
|
| 8 |
Bg |
704 |
689 |
|
|
|
|
| 9 |
Bu |
3197 |
3130 |
|
|
|
|
| 10 |
Bu |
1649 |
1614 |
|
|
|
|
| 11 |
Bu |
1122 |
1098 |
|
|
|
|
| 12 |
Bu |
279 |
273 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7904.5 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7736.9 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.