Vibrational Frequencies calculated at MP2=FULL/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1189 |
1111 |
242.08 |
|
|
|
2 |
A1 |
520 |
486 |
23.57 |
|
|
|
3 |
A1 |
311 |
291 |
0.55 |
|
|
|
4 |
B1 |
496 |
463 |
0.95 |
|
|
|
5 |
B2 |
847 |
791 |
251.21 |
|
|
|
6 |
B2 |
321 |
300 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1841.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1720.9 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.