Vibrational Frequencies calculated at MP2=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 |
A |
549 |
521 |
6.06 |
|
|
|
2 |
A |
448 |
424 |
34.61 |
|
|
|
3 |
A |
209 |
198 |
0.37 |
|
|
|
4 |
A |
97 |
92 |
0.28 |
|
|
|
5 |
B |
438 |
415 |
84.89 |
|
|
|
6 |
B |
250 |
237 |
8.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 995.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 943.6 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.