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 |
1305 |
1239 |
347.81 |
|
|
|
2 |
A1 |
779 |
740 |
317.52 |
|
|
|
3 |
A1 |
335 |
318 |
151.34 |
|
|
|
4 |
B1 |
676 |
642 |
4.40 |
|
|
|
5 |
B2 |
1922 |
1825 |
218.83 |
|
|
|
6 |
B2 |
413 |
392 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2714.9 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2577.5 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.