Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
1293 |
1221 |
141.05 |
|
|
|
| 2 |
A1 |
848 |
801 |
107.57 |
|
|
|
| 3 |
A1 |
544 |
513 |
24.46 |
|
|
|
| 4 |
A1 |
378 |
357 |
0.04 |
|
|
|
| 5 |
A2 |
376 |
355 |
0.00 |
|
|
|
| 6 |
B1 |
894 |
845 |
208.64 |
|
|
|
| 7 |
B1 |
530 |
501 |
19.22 |
|
|
|
| 8 |
B2 |
1538 |
1452 |
220.47 |
|
|
|
| 9 |
B2 |
533 |
504 |
29.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3466.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3274.1 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.