Vibrational Frequencies calculated at MP2=FULL/6-31G*
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 |
1011 |
953 |
5.01 |
|
|
|
2 |
A |
657 |
619 |
39.27 |
|
|
|
3 |
A |
457 |
430 |
11.09 |
|
|
|
4 |
A |
210 |
197 |
0.03 |
|
|
|
5 |
B |
783 |
738 |
58.16 |
|
|
|
6 |
B |
567 |
534 |
25.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1841.9 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1735.4 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.