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' |
685 |
659 |
93.85 |
|
|
|
| 2 |
A' |
492 |
474 |
198.96 |
|
|
|
| 3 |
A' |
268 |
258 |
13.49 |
|
|
|
| 4 |
A' |
203 |
195 |
1.87 |
|
|
|
| 5 |
A" |
439 |
423 |
101.69 |
|
|
|
| 6 |
A" |
195 |
188 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1140.6 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1098.5 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.