Vibrational Frequencies calculated at CCSD/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 |
2461 |
2317 |
0.00 |
|
|
|
| 2 |
Σg |
867 |
816 |
0.00 |
|
|
|
| 3 |
Σu |
2255 |
2123 |
2.59 |
|
|
|
| 4 |
Πg |
518 |
487 |
0.00 |
|
|
|
| 4 |
Πg |
518 |
487 |
0.00 |
|
|
|
| 5 |
Πu |
244 |
230 |
20.49 |
|
|
|
| 5 |
Πu |
244 |
230 |
20.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3553.7 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 3344.8 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.