Vibrational Frequencies calculated at CCSD(T)=FULL/6-311+G(3df,2p)
| 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 |
2407 |
2407 |
|
|
|
|
| 2 |
Σg |
893 |
893 |
|
|
|
|
| 3 |
Σu |
2389 |
2389 |
|
|
|
|
| 4 |
Σu |
1634 |
1634 |
|
|
|
|
| 5 |
Πg |
596 |
596 |
|
|
|
|
| 5 |
Πg |
596 |
596 |
|
|
|
|
| 6 |
Πu |
568 |
568 |
|
|
|
|
| 6 |
Πu |
568 |
568 |
|
|
|
|
| 7 |
Πu |
32 |
32 |
|
|
|
|
| 7 |
Πu |
32 |
32 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4856.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4856.6 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.