Vibrational Frequencies calculated at QCISD/3-21G
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 |
415 |
403 |
1.26 |
|
|
|
2 |
A1 |
318 |
308 |
0.25 |
|
|
|
3 |
E |
758 |
735 |
157.72 |
|
|
|
3 |
E |
758 |
735 |
157.71 |
|
|
|
4 |
E |
233 |
226 |
0.41 |
|
|
|
4 |
E |
233 |
226 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1358.2 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1316.4 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.