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 |
685 |
660 |
65.96 |
|
|
|
| 2 |
A1 |
481 |
464 |
1.03 |
|
|
|
| 3 |
A1 |
370 |
357 |
37.62 |
|
|
|
| 4 |
A1 |
96 |
93 |
0.82 |
|
|
|
| 5 |
A2 |
354 |
341 |
0.00 |
|
|
|
| 6 |
B1 |
688 |
663 |
110.85 |
|
|
|
| 7 |
B1 |
264 |
254 |
22.12 |
|
|
|
| 8 |
B2 |
713 |
687 |
327.83 |
|
|
|
| 9 |
B2 |
386 |
372 |
4.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2019.2 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1944.6 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.