Vibrational Frequencies calculated at MP2/3-21G*
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 |
1428 |
1359 |
530.58 |
2.09 |
0.01 |
0.01 |
2 |
Σ |
434 |
413 |
0.49 |
62.59 |
0.30 |
0.46 |
3 |
Π |
307 |
292 |
8.34 |
0.17 |
0.75 |
0.86 |
3 |
Π |
307 |
292 |
8.34 |
0.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1237.9 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1177.6 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.