Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
3323 |
3151 |
1.08 |
|
|
|
| 2 |
A1 |
1429 |
1355 |
29.73 |
|
|
|
| 3 |
A1 |
828 |
785 |
0.13 |
|
|
|
| 4 |
E |
3413 |
3236 |
3.35 |
|
|
|
| 4 |
E |
3413 |
3236 |
3.35 |
|
|
|
| 5 |
E |
1781 |
1688 |
20.78 |
|
|
|
| 5 |
E |
1781 |
1688 |
20.78 |
|
|
|
| 6 |
E |
976 |
925 |
45.41 |
|
|
|
| 6 |
E |
976 |
925 |
45.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8959.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8493.9 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.