Vibrational Frequencies calculated at QCISD/6-311G*
| 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 |
2563 |
2454 |
0.00 |
|
|
|
| 2 |
Σg |
789 |
755 |
0.00 |
|
|
|
| 3 |
Σu |
1377 |
1319 |
305.87 |
|
|
|
| 4 |
Πg |
341 |
327 |
0.00 |
|
|
|
| 4 |
Πg |
341 |
327 |
0.00 |
|
|
|
| 5 |
Πu |
291 |
279 |
0.48 |
|
|
|
| 5 |
Πu |
291 |
279 |
0.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2996.8 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2869.2 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.