Vibrational Frequencies calculated at CCSD(T)=FULL/6-31G*
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 |
3879 |
3765 |
|
|
|
|
2 |
Σ |
2910 |
2825 |
|
|
|
|
3 |
Σ |
1834 |
1780 |
|
|
|
|
4 |
Π |
720 |
699 |
|
|
|
|
4 |
Π |
720 |
699 |
|
|
|
|
5 |
Π |
510 |
495 |
|
|
|
|
5 |
Π |
510 |
495 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5541.3 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5378.9 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.