Vibrational Frequencies calculated at CCSD(T)/TZVP
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 |
3892 |
3746 |
|
|
|
|
2 |
Σ |
2900 |
2791 |
|
|
|
|
3 |
Σ |
1806 |
1738 |
|
|
|
|
4 |
Π |
729 |
702 |
|
|
|
|
4 |
Π |
729 |
702 |
|
|
|
|
5 |
Π |
370 |
357 |
|
|
|
|
5 |
Π |
370 |
357 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5397.8 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5195.4 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.