Vibrational Frequencies calculated at MP2=FULL/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2120 |
2011 |
602.07 |
18.91 |
0.31 |
0.48 |
2 |
Σ |
900 |
853 |
7.10 |
30.59 |
0.27 |
0.43 |
3 |
Π |
516 |
489 |
2.35 |
1.63 |
0.75 |
0.86 |
3 |
Π |
516 |
489 |
2.35 |
1.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2025.7 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1921.6 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.