Vibrational Frequencies calculated at MP4=FULL/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 |
3900 |
3750 |
|
|
|
|
2 |
A |
3284 |
3158 |
|
|
|
|
3 |
A |
3139 |
3018 |
|
|
|
|
4 |
A |
1512 |
1454 |
|
|
|
|
5 |
A |
1397 |
1343 |
|
|
|
|
6 |
A |
1218 |
1171 |
|
|
|
|
7 |
A |
1080 |
1038 |
|
|
|
|
8 |
A |
720 |
692 |
|
|
|
|
9 |
A |
463 |
445 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8355.9 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 8034.2 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.