Vibrational Frequencies calculated at CID/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 |
3831 |
3564 |
166.30 |
|
|
|
2 |
Σ |
2941 |
2736 |
7.44 |
|
|
|
3 |
Σ |
1849 |
1720 |
10.90 |
|
|
|
4 |
Π |
756 |
704 |
0.87 |
|
|
|
4 |
Π |
756 |
704 |
0.87 |
|
|
|
5 |
Π |
618 |
575 |
158.38 |
|
|
|
5 |
Π |
618 |
575 |
158.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5684.2 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 5289.2 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.