Vibrational Frequencies calculated at MP2/CEP-121G
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 |
657 |
642 |
10.95 |
|
|
|
2 |
A |
526 |
513 |
12.87 |
|
|
|
3 |
A |
270 |
264 |
0.44 |
|
|
|
4 |
A |
108 |
105 |
0.43 |
|
|
|
5 |
B |
553 |
540 |
20.30 |
|
|
|
6 |
B |
365 |
356 |
3.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1239.2 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1209.5 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.