Vibrational Frequencies calculated at CCSD(T)=FULL/daug-cc-pVDZ
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 |
2202 |
2202 |
|
|
|
|
2 |
Σg |
761 |
761 |
|
|
|
|
3 |
Σu |
2358 |
2358 |
|
|
|
|
4 |
Σu |
1595 |
1595 |
|
|
|
|
5 |
Πg |
588 |
588 |
|
|
|
|
5 |
Πg |
588 |
588 |
|
|
|
|
6 |
Πu |
526 |
526 |
|
|
|
|
6 |
Πu |
526 |
526 |
|
|
|
|
7 |
Πu |
99i |
99i |
|
|
|
|
7 |
Πu |
99i |
99i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4472.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4472.1 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.