Vibrational Frequencies calculated at MP2=FULL/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 |
914 |
859 |
101.22 |
|
|
|
| 2 |
A1 |
588 |
552 |
2.74 |
|
|
|
| 3 |
A1 |
541 |
508 |
18.22 |
|
|
|
| 4 |
A1 |
228 |
215 |
0.54 |
|
|
|
| 5 |
A2 |
470 |
442 |
0.00 |
|
|
|
| 6 |
B1 |
899 |
845 |
147.82 |
|
|
|
| 7 |
B1 |
360 |
338 |
7.78 |
|
|
|
| 8 |
B2 |
792 |
745 |
529.97 |
|
|
|
| 9 |
B2 |
540 |
507 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2666.1 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 2505.9 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.