Vibrational Frequencies calculated at CCSD(T)/6-311G**
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 |
3887 |
3750 |
|
|
|
|
2 |
Σ |
2873 |
2772 |
|
|
|
|
3 |
Σ |
1805 |
1741 |
|
|
|
|
4 |
Π |
725 |
699 |
|
|
|
|
4 |
Π |
725 |
699 |
|
|
|
|
5 |
Π |
427 |
412 |
|
|
|
|
5 |
Π |
427 |
412 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5434.2 cm
-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 5242.4 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.