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 |
A1 |
1047 |
1008 |
119.39 |
|
|
|
2 |
A1 |
589 |
567 |
146.11 |
|
|
|
3 |
A1 |
361 |
348 |
8.94 |
|
|
|
4 |
A1 |
231 |
223 |
0.86 |
|
|
|
5 |
A2 |
234 |
226 |
0.00 |
|
|
|
6 |
B1 |
609 |
587 |
194.15 |
|
|
|
7 |
B1 |
326 |
314 |
12.35 |
|
|
|
8 |
B2 |
1198 |
1154 |
294.63 |
|
|
|
9 |
B2 |
349 |
336 |
30.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2472.5 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2381.3 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.