Vibrational Frequencies calculated at CCD/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σg |
2578 |
2429 |
0.00 |
|
|
|
| 2 |
Σg |
789 |
744 |
0.00 |
|
|
|
| 3 |
Σu |
1364 |
1285 |
294.25 |
|
|
|
| 4 |
Πg |
280 |
264 |
0.00 |
|
|
|
| 4 |
Πg |
280 |
264 |
0.00 |
|
|
|
| 5 |
Πu |
281 |
265 |
0.53 |
|
|
|
| 5 |
Πu |
281 |
265 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2926.3 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 2757.4 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.