Vibrational Frequencies calculated at QCISD(T)/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 |
2230 |
2115 |
|
|
|
|
| 2 |
Σg |
769 |
729 |
|
|
|
|
| 3 |
Σu |
2375 |
2253 |
|
|
|
|
| 4 |
Σu |
1613 |
1531 |
|
|
|
|
| 5 |
Πg |
582 |
552 |
|
|
|
|
| 5 |
Πg |
582 |
552 |
|
|
|
|
| 6 |
Πu |
535 |
507 |
|
|
|
|
| 6 |
Πu |
535 |
507 |
|
|
|
|
| 7 |
Πu |
26i |
24i |
|
|
|
|
| 7 |
Πu |
26i |
24i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4584.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 4348.4 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.