Vibrational Frequencies calculated at MP3=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 |
857 |
857 |
1.27 |
|
|
|
2 |
A |
654 |
654 |
9.99 |
|
|
|
3 |
A |
305 |
305 |
0.06 |
|
|
|
4 |
A |
91 |
91 |
0.22 |
|
|
|
5 |
B |
659 |
659 |
25.73 |
|
|
|
6 |
B |
414 |
414 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1489.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1489.5 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.