Vibrational Frequencies calculated at MP2/CEP-121G
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 |
1894 |
1848 |
258.92 |
134.38 |
0.16 |
0.28 |
2 |
Σ |
477 |
466 |
204.04 |
21.37 |
0.74 |
0.85 |
3 |
Π |
211 |
206 |
0.63 |
10.11 |
0.75 |
0.86 |
3 |
Π |
211 |
206 |
0.63 |
10.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1396.8 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1363.3 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.