Vibrational Frequencies calculated at HF/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 |
3705 |
3491 |
282.58 |
12.12 |
0.22 |
0.36 |
2 |
Σ |
2540 |
2393 |
342.32 |
69.84 |
0.22 |
0.36 |
3 |
Σ |
1315 |
1239 |
257.59 |
5.36 |
0.27 |
0.42 |
4 |
Π |
645 |
608 |
51.76 |
4.33 |
0.75 |
0.86 |
4 |
Π |
645 |
608 |
51.76 |
4.33 |
0.75 |
0.86 |
5 |
Π |
621 |
585 |
34.07 |
0.05 |
0.75 |
0.86 |
5 |
Π |
621 |
585 |
34.07 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5045.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4754.1 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.