Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
2726 |
2642 |
0.05 |
|
|
|
| 2 |
A |
896 |
869 |
0.14 |
|
|
|
| 3 |
A |
512 |
496 |
0.00 |
|
|
|
| 4 |
A |
433 |
420 |
14.88 |
|
|
|
| 5 |
B |
2729 |
2645 |
0.72 |
|
|
|
| 6 |
B |
889 |
861 |
3.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4092.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 3966.7 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.