Vibrational Frequencies calculated at MP2/LANL2DZ
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 |
1926 |
1855 |
518.85 |
27.91 |
0.15 |
0.25 |
2 |
Σ |
802 |
772 |
4.70 |
35.60 |
0.32 |
0.49 |
3 |
Π |
461 |
444 |
0.49 |
3.83 |
0.75 |
0.86 |
3 |
Π |
461 |
444 |
0.49 |
3.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1824.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1757.6 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.