Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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 |
2024 |
1906 |
53.28 |
|
|
|
2 |
Σ |
1316 |
1239 |
6.33 |
|
|
|
3 |
Π |
627 |
591 |
17.31 |
|
|
|
3 |
Π |
554 |
522 |
38.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2260.3 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2128.3 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.