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 |
2286 |
2152 |
11.50 |
|
|
|
2 |
Σ |
1029 |
969 |
62.96 |
|
|
|
3 |
Π |
326 |
307 |
0.07 |
|
|
|
3 |
Π |
326 |
307 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1982.9 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1867.1 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.