Vibrational Frequencies calculated at CCSD=FULL/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 |
3919 |
3919 |
197.55 |
|
|
|
2 |
Σ |
2902 |
2902 |
14.59 |
|
|
|
3 |
Σ |
1858 |
1858 |
44.32 |
|
|
|
4 |
Π |
752 |
752 |
0.39 |
|
|
|
4 |
Π |
752 |
752 |
0.39 |
|
|
|
5 |
Π |
514 |
514 |
119.72 |
|
|
|
5 |
Π |
514 |
514 |
119.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5605.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5605.0 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.