Vibrational Frequencies calculated at QCISD/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 |
450 |
427 |
22.29 |
|
|
|
2 |
A1 |
206 |
195 |
3.38 |
|
|
|
3 |
E |
433 |
410 |
90.48 |
|
|
|
3 |
E |
433 |
410 |
90.48 |
|
|
|
4 |
E |
162 |
153 |
0.86 |
|
|
|
4 |
E |
162 |
153 |
0.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 922.8 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 874.2 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.