Vibrational Frequencies calculated at CCSD/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 |
Σg |
2298 |
2298 |
0.00 |
|
|
|
| 2 |
Σg |
788 |
788 |
0.00 |
|
|
|
| 3 |
Σu |
2387 |
2387 |
4054.80 |
|
|
|
| 4 |
Σu |
1672 |
1672 |
88.94 |
|
|
|
| 5 |
Πg |
608 |
608 |
0.00 |
|
|
|
| 5 |
Πg |
608 |
608 |
0.00 |
|
|
|
| 6 |
Πu |
573 |
573 |
68.07 |
|
|
|
| 6 |
Πu |
573 |
573 |
68.07 |
|
|
|
| 7 |
Πu |
44i |
44i |
0.96 |
|
|
|
| 7 |
Πu |
44i |
44i |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4709.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4709.8 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.