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' |
3203 |
3025 |
2.92 |
|
|
|
2 |
A' |
1372 |
1296 |
17.62 |
|
|
|
3 |
A' |
1160 |
1096 |
162.06 |
|
|
|
4 |
A' |
762 |
720 |
38.74 |
|
|
|
5 |
A' |
468 |
442 |
1.50 |
|
|
|
6 |
A' |
282 |
266 |
0.16 |
|
|
|
7 |
A" |
1286 |
1215 |
60.31 |
|
|
|
8 |
A" |
837 |
790 |
231.75 |
|
|
|
9 |
A" |
375 |
354 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4872.3 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 4601.9 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.