Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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' |
1121 |
1059 |
75.43 |
|
|
|
2 |
A' |
409 |
387 |
63.66 |
|
|
|
3 |
A' |
282 |
267 |
6.18 |
|
|
|
4 |
A' |
159 |
150 |
0.43 |
|
|
|
5 |
A" |
379 |
358 |
124.39 |
|
|
|
6 |
A" |
244 |
230 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1297.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1225.3 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.