Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
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 |
2244 |
2244 |
81.75 |
|
|
|
2 |
Σ |
473 |
473 |
162.51 |
|
|
|
3 |
Π |
172 |
172 |
7.33 |
|
|
|
3 |
Π |
172 |
172 |
7.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1530.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1530.3 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.