Vibrational Frequencies calculated at CCSD/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 |
A1 |
320 |
302 |
0.25 |
|
|
|
2 |
A1 |
217 |
206 |
0.93 |
|
|
|
3 |
E |
860 |
813 |
88.04 |
|
|
|
3 |
E |
860 |
813 |
88.04 |
|
|
|
4 |
E |
168 |
159 |
0.07 |
|
|
|
4 |
E |
168 |
159 |
0.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1297.1 cm
-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1226.4 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.