Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
774 |
745 |
0.13 |
|
|
|
2 |
A |
562 |
542 |
18.59 |
|
|
|
3 |
A |
383 |
369 |
2.13 |
|
|
|
4 |
A |
182 |
175 |
0.35 |
|
|
|
5 |
B |
705 |
679 |
18.43 |
|
|
|
6 |
B |
469 |
451 |
9.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1537.3 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1480.6 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.