Vibrational Frequencies calculated at CCD/6-31G(2df,p)
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 |
3964 |
3755 |
209.34 |
|
|
|
2 |
Σ |
2929 |
2774 |
8.81 |
|
|
|
3 |
Σ |
1879 |
1780 |
35.54 |
|
|
|
4 |
Π |
762 |
722 |
0.96 |
|
|
|
4 |
Π |
762 |
722 |
0.96 |
|
|
|
5 |
Π |
560 |
530 |
116.26 |
|
|
|
5 |
Π |
560 |
530 |
116.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5707.8 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5406.4 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.