Vibrational Frequencies calculated at CISD/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2331 |
2331 |
58.60 |
|
|
|
2 |
A1 |
995 |
995 |
295.68 |
|
|
|
3 |
A1 |
565 |
565 |
77.04 |
|
|
|
4 |
E |
2337 |
2337 |
115.08 |
|
|
|
4 |
E |
2337 |
2337 |
115.08 |
|
|
|
5 |
E |
1000 |
1000 |
71.69 |
|
|
|
5 |
E |
1000 |
1000 |
71.69 |
|
|
|
6 |
E |
689 |
689 |
30.05 |
|
|
|
6 |
E |
689 |
689 |
30.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5970.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5970.7 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.