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' |
1222 |
1148 |
56.01 |
|
|
|
2 |
A' |
645 |
606 |
125.65 |
|
|
|
3 |
A' |
553 |
520 |
67.83 |
|
|
|
4 |
A' |
402 |
378 |
1.94 |
|
|
|
5 |
A" |
1382 |
1299 |
197.76 |
|
|
|
6 |
A" |
352 |
331 |
6.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2278.0 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2141.1 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.