Vibrational Frequencies calculated at QCISD/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 |
3476 |
3341 |
59.75 |
|
|
|
2 |
Σ |
2309 |
2219 |
32.89 |
|
|
|
3 |
Σ |
1055 |
1014 |
38.04 |
|
|
|
4 |
Π |
663 |
637 |
55.78 |
|
|
|
4 |
Π |
663 |
637 |
55.78 |
|
|
|
5 |
Π |
412 |
396 |
1.55 |
|
|
|
5 |
Π |
412 |
396 |
1.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4495.1 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4320.2 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.