Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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 |
413 |
392 |
13.24 |
|
|
|
2 |
A1 |
167 |
158 |
0.07 |
|
|
|
3 |
E |
422 |
401 |
103.42 |
|
|
|
3 |
E |
422 |
401 |
103.42 |
|
|
|
4 |
E |
116 |
110 |
0.00 |
|
|
|
4 |
E |
116 |
110 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 827.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 786.0 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.