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 |
Σg |
2165 |
2099 |
0.00 |
|
|
|
2 |
Σg |
773 |
749 |
0.00 |
|
|
|
3 |
Σu |
2373 |
2300 |
2432.57 |
|
|
|
4 |
Σu |
1571 |
1523 |
120.54 |
|
|
|
5 |
Πg |
625 |
605 |
0.00 |
|
|
|
5 |
Πg |
625 |
605 |
0.00 |
|
|
|
6 |
Πu |
711 |
689 |
101.21 |
|
|
|
6 |
Πu |
711 |
689 |
101.21 |
|
|
|
7 |
Πu |
76 |
74 |
0.36 |
|
|
|
7 |
Πu |
76 |
74 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4852.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4703.3 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.