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 |
Σ |
2313 |
2193 |
878.76 |
|
|
|
| 2 |
Σ |
1867 |
1770 |
5.24 |
|
|
|
| 3 |
Σ |
925 |
877 |
0.31 |
|
|
|
| 4 |
Π |
673 |
638 |
27.70 |
|
|
|
| 4 |
Π |
673 |
638 |
27.70 |
|
|
|
| 5 |
Π |
108 |
103 |
2.74 |
|
|
|
| 5 |
Π |
108 |
103 |
2.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3334.0 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3160.7 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.