Vibrational Frequencies calculated at CCD/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 |
3533 |
3344 |
74.04 |
|
|
|
2 |
Σ |
2358 |
2232 |
76.98 |
|
|
|
3 |
Σ |
1081 |
1023 |
71.63 |
|
|
|
4 |
Π |
596 |
564 |
44.07 |
|
|
|
4 |
Π |
596 |
564 |
44.07 |
|
|
|
5 |
Π |
364 |
345 |
6.51 |
|
|
|
5 |
Π |
364 |
345 |
6.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4446.3 cm
-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4208.4 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.