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' |
3204 |
3038 |
7.94 |
|
|
|
2 |
A' |
1590 |
1507 |
8.92 |
|
|
|
3 |
A' |
1177 |
1116 |
58.66 |
|
|
|
4 |
A' |
648 |
614 |
36.07 |
|
|
|
5 |
A" |
3353 |
3178 |
25.61 |
|
|
|
6 |
A" |
1207 |
1145 |
6.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5589.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5298.7 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.