Vibrational Frequencies calculated at MP4/6-311G**
| 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' |
3166 |
3070 |
|
|
|
|
| 2 |
A' |
1332 |
1292 |
|
|
|
|
| 3 |
A' |
1121 |
1087 |
|
|
|
|
| 4 |
A' |
722 |
700 |
|
|
|
|
| 5 |
A' |
580 |
562 |
|
|
|
|
| 6 |
A' |
322 |
313 |
|
|
|
|
| 7 |
A" |
1404 |
1362 |
|
|
|
|
| 8 |
A" |
1163 |
1128 |
|
|
|
|
| 9 |
A" |
318 |
308 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5064.2 cm
-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4910.7 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.