Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
| 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 |
2518 |
2388 |
|
|
|
|
| 2 |
Σg |
786 |
746 |
|
|
|
|
| 3 |
Σu |
1371 |
1300 |
|
|
|
|
| 4 |
Πg |
253 |
240 |
|
|
|
|
| 4 |
Πg |
252 |
239 |
|
|
|
|
| 5 |
Πu |
275 |
261 |
|
|
|
|
| 5 |
Πu |
275 |
261 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2864.9 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 2717.6 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.