Vibrational Frequencies calculated at MP2=FULL/6-31G
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 |
1942 |
1845 |
110.62 |
37.11 |
0.06 |
0.12 |
2 |
Σ |
446 |
424 |
149.89 |
24.49 |
0.73 |
0.84 |
3 |
Π |
176 |
167 |
3.52 |
8.07 |
0.75 |
0.86 |
3 |
Π |
176 |
167 |
3.52 |
8.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1370.2 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1301.9 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.