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 |
Σ |
3478 |
3299 |
|
|
|
|
2 |
Σ |
2148 |
2038 |
|
|
|
|
3 |
Σ |
748 |
710 |
|
|
|
|
4 |
Π |
606 |
575 |
|
|
|
|
4 |
Π |
606 |
575 |
|
|
|
|
5 |
Π |
326 |
309 |
|
|
|
|
5 |
Π |
326 |
309 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4119.3 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3907.5 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.