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 |
1903 |
1833 |
246.69 |
99.99 |
0.20 |
0.33 |
2 |
Σ |
484 |
466 |
190.62 |
20.77 |
0.72 |
0.84 |
3 |
Π |
188 |
181 |
0.61 |
12.53 |
0.75 |
0.86 |
3 |
Π |
188 |
181 |
0.61 |
12.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1381.3 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1330.3 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.