Vibrational Frequencies calculated at MP2/6-31G(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 |
415 |
392 |
11.71 |
|
|
|
2 |
A1 |
169 |
159 |
0.08 |
|
|
|
3 |
E |
429 |
405 |
89.26 |
|
|
|
3 |
E |
429 |
405 |
89.26 |
|
|
|
4 |
E |
116 |
110 |
0.01 |
|
|
|
4 |
E |
116 |
110 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 837.0 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 790.6 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.