Vibrational Frequencies calculated at QCISD(T)/aug-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 |
Σ |
3868 |
3739 |
|
|
|
|
| 2 |
Σ |
2872 |
2776 |
|
|
|
|
| 3 |
Σ |
1792 |
1732 |
|
|
|
|
| 4 |
Π |
728 |
704 |
|
|
|
|
| 4 |
Π |
728 |
704 |
|
|
|
|
| 5 |
Π |
464 |
449 |
|
|
|
|
| 5 |
Π |
464 |
449 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5457.4 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5276.2 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.