Vibrational Frequencies calculated at CCD/cc-pVTZ
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 |
2330 |
2175 |
0.00 |
|
|
|
2 |
Σg |
795 |
743 |
0.00 |
|
|
|
3 |
Σu |
2418 |
2258 |
4275.86 |
|
|
|
4 |
Σu |
1693 |
1580 |
82.45 |
|
|
|
5 |
Πg |
616 |
575 |
0.00 |
|
|
|
5 |
Πg |
616 |
575 |
0.00 |
|
|
|
6 |
Πu |
578 |
540 |
69.29 |
|
|
|
6 |
Πu |
578 |
540 |
69.29 |
|
|
|
7 |
Πu |
52i |
49i |
1.08 |
|
|
|
7 |
Πu |
52i |
49i |
1.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4760.0 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 4444.4 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.