Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
809 |
767 |
15.58 |
|
|
|
2 |
A |
574 |
545 |
19.78 |
|
|
|
3 |
A |
319 |
303 |
1.02 |
|
|
|
4 |
A |
130 |
124 |
0.48 |
|
|
|
5 |
B |
630 |
597 |
29.89 |
|
|
|
6 |
B |
434 |
412 |
8.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1447.8 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1373.4 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.