Vibrational Frequencies calculated at MP2/cc-pCVTZ
| 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 |
911 |
869 |
118.92 |
|
|
|
| 2 |
A1 |
576 |
549 |
3.90 |
|
|
|
| 3 |
A1 |
540 |
514 |
22.14 |
|
|
|
| 4 |
A1 |
230 |
219 |
0.72 |
|
|
|
| 5 |
A2 |
473 |
451 |
0.00 |
|
|
|
| 6 |
B1 |
884 |
842 |
180.93 |
|
|
|
| 7 |
B1 |
360 |
343 |
10.03 |
|
|
|
| 8 |
B2 |
772 |
736 |
625.46 |
|
|
|
| 9 |
B2 |
543 |
517 |
0.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2643.6 cm
-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 2519.9 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.