Vibrational Frequencies calculated at MP2/CEP-121G*
| 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 |
1159 |
1104 |
259.92 |
|
|
|
| 2 |
A1 |
751 |
715 |
332.92 |
|
|
|
| 3 |
A1 |
702 |
669 |
23.29 |
|
|
|
| 4 |
A1 |
555 |
529 |
18.06 |
|
|
|
| 5 |
A1 |
376 |
358 |
56.78 |
|
|
|
| 6 |
A2 |
340 |
324 |
0.00 |
|
|
|
| 7 |
B1 |
1331 |
1268 |
269.63 |
|
|
|
| 8 |
B1 |
520 |
495 |
44.08 |
|
|
|
| 9 |
B1 |
111 |
105 |
45.53 |
|
|
|
| 10 |
B2 |
739 |
704 |
396.41 |
|
|
|
| 11 |
B2 |
589 |
562 |
17.85 |
|
|
|
| 12 |
B2 |
440 |
420 |
0.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3806.0 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3626.3 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.