Vibrational Frequencies calculated at MP2=FULL/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' |
1699 |
1597 |
137.67 |
|
|
|
2 |
A' |
978 |
919 |
2.62 |
|
|
|
3 |
A' |
822 |
773 |
36.49 |
|
|
|
4 |
A' |
437 |
411 |
176.36 |
|
|
|
5 |
A' |
306 |
287 |
4.07 |
|
|
|
6 |
A" |
397 |
373 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2319.3 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2179.9 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.