Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
Σ |
3883 |
3742 |
|
|
|
|
2 |
Σ |
2865 |
2761 |
|
|
|
|
3 |
Σ |
1818 |
1752 |
|
|
|
|
4 |
Π |
768 |
740 |
|
|
|
|
4 |
Π |
768 |
740 |
|
|
|
|
5 |
Π |
481 |
464 |
|
|
|
|
5 |
Π |
481 |
464 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5531.4 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5330.6 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.