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 |
2257 |
2125 |
87.99 |
|
|
|
2 |
Σ |
500 |
471 |
143.82 |
|
|
|
3 |
Π |
192 |
181 |
8.33 |
|
|
|
3 |
Π |
192 |
181 |
8.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1570.7 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 1479.0 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.