Vibrational Frequencies calculated at QCISD(T)=FULL/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
2398 |
2398 |
|
|
|
|
2 |
Σg |
891 |
891 |
|
|
|
|
3 |
Σu |
2378 |
2378 |
|
|
|
|
4 |
Σu |
1625 |
1625 |
|
|
|
|
5 |
Πg |
593 |
593 |
|
|
|
|
5 |
Πg |
593 |
593 |
|
|
|
|
6 |
Πu |
565 |
565 |
|
|
|
|
6 |
Πu |
565 |
565 |
|
|
|
|
7 |
Πu |
36 |
36 |
|
|
|
|
7 |
Πu |
36 |
36 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4839.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4839.9 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.