Vibrational Frequencies calculated at MP2/SDD
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 |
1924 |
1857 |
246.70 |
95.45 |
0.20 |
0.33 |
2 |
Σ |
511 |
494 |
188.46 |
19.92 |
0.68 |
0.81 |
3 |
Π |
208 |
201 |
0.84 |
11.54 |
0.75 |
0.86 |
3 |
Π |
208 |
201 |
0.84 |
11.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1425.4 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1375.9 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.