Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
775 |
689 |
94.36 |
|
|
|
| 2 |
A1 |
633 |
563 |
6.54 |
|
|
|
| 3 |
A1 |
612 |
544 |
0.00 |
|
|
|
| 4 |
A1 |
334 |
297 |
17.68 |
|
|
|
| 5 |
A1 |
71 |
63 |
0.00 |
|
|
|
| 6 |
A2 |
380 |
338 |
0.00 |
|
|
|
| 7 |
B1 |
849 |
755 |
88.86 |
|
|
|
| 8 |
B1 |
383 |
340 |
21.91 |
|
|
|
| 9 |
B1 |
249 |
221 |
4.66 |
|
|
|
| 10 |
B2 |
848 |
754 |
88.55 |
|
|
|
| 11 |
B2 |
382 |
340 |
21.88 |
|
|
|
| 12 |
B2 |
248 |
220 |
4.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2882.2 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2561.9 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.