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 |
2497 |
2437 |
23.13 |
|
|
|
2 |
A |
813 |
794 |
0.86 |
|
|
|
3 |
A |
432 |
421 |
0.01 |
|
|
|
4 |
A |
334 |
326 |
31.80 |
|
|
|
5 |
B |
2498 |
2438 |
28.37 |
|
|
|
6 |
B |
800 |
781 |
2.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3687.0 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 3598.5 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.