Vibrational Frequencies calculated at MP2=FULL/TZVP
| 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 |
876 |
834 |
171.39 |
|
|
|
| 2 |
A1 |
636 |
606 |
13.02 |
|
|
|
| 3 |
A1 |
538 |
513 |
38.14 |
|
|
|
| 4 |
B1 |
456 |
434 |
0.00 |
|
|
|
| 5 |
B2 |
589 |
561 |
0.00 |
|
|
|
| 6 |
B2 |
236 |
225 |
0.00 |
|
|
|
| 7 |
E |
861 |
820 |
549.51 |
|
|
|
| 7 |
E |
861 |
820 |
549.51 |
|
|
|
| 8 |
E |
515 |
491 |
4.28 |
|
|
|
| 8 |
E |
515 |
491 |
4.28 |
|
|
|
| 9 |
E |
355 |
338 |
0.24 |
|
|
|
| 9 |
E |
355 |
338 |
0.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3396.4 cm
-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3235.7 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.