Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVQZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
Σ |
3484 |
3338 |
|
|
|
|
| 2 |
Σ |
2110 |
2021 |
|
|
|
|
| 3 |
Σ |
1302 |
1248 |
|
|
|
|
| 4 |
Π |
564 |
540 |
|
|
|
|
| 4 |
Π |
523 |
501 |
|
|
|
|
| 5 |
Π |
433 |
415 |
|
|
|
|
| 5 |
Π |
352i |
337i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4032.2 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 3862.9 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.