Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVTZ
| 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 |
3484 |
3315 |
6.61 |
|
|
|
| 2 |
A1 |
1340 |
1275 |
42.64 |
|
|
|
| 3 |
A1 |
673 |
640 |
2.51 |
|
|
|
| 4 |
E |
3584 |
3410 |
83.13 |
|
|
|
| 4 |
E |
3584 |
3410 |
83.13 |
|
|
|
| 5 |
E |
1662 |
1581 |
31.21 |
|
|
|
| 5 |
E |
1662 |
1581 |
31.21 |
|
|
|
| 6 |
E |
873 |
830 |
12.96 |
|
|
|
| 6 |
E |
873 |
830 |
12.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8866.8 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 8435.9 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.