Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
2249 |
2152 |
|
|
|
|
| 2 |
Σg |
777 |
744 |
|
|
|
|
| 3 |
Σu |
2404 |
2300 |
|
|
|
|
| 4 |
Σu |
1627 |
1557 |
|
|
|
|
| 5 |
Πg |
589 |
564 |
|
|
|
|
| 5 |
Πg |
589 |
564 |
|
|
|
|
| 6 |
Πu |
539 |
516 |
|
|
|
|
| 6 |
Πu |
539 |
516 |
|
|
|
|
| 7 |
Πu |
50i |
48i |
|
|
|
|
| 7 |
Πu |
50i |
48i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4606.3 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 4407.8 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.