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 |
3964 |
3732 |
0.91 |
|
|
|
2 |
Σ |
510 |
480 |
90.26 |
|
|
|
3 |
Π |
384 |
361 |
104.47 |
|
|
|
3 |
Π |
384 |
361 |
104.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2620.5 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 2467.5 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.