Vibrational Frequencies calculated at CID/6-31G*
| 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 |
2437 |
2251 |
2089.57 |
|
|
|
| 2 |
Σ |
2089 |
1930 |
56.39 |
|
|
|
| 3 |
Σ |
1014 |
937 |
0.07 |
|
|
|
| 4 |
Π |
633 |
585 |
50.56 |
|
|
|
| 4 |
Π |
633 |
585 |
50.56 |
|
|
|
| 5 |
Π |
163 |
150 |
2.50 |
|
|
|
| 5 |
Π |
163 |
150 |
2.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3566.4 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3294.2 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.