Vibrational Frequencies calculated at MP2/SDD
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 |
3733 |
188.24 |
|
|
|
2 |
Σ |
2936 |
2834 |
9.55 |
|
|
|
3 |
Σ |
1756 |
1695 |
16.81 |
|
|
|
4 |
Π |
755 |
728 |
1.14 |
|
|
|
4 |
Π |
755 |
728 |
1.14 |
|
|
|
5 |
Π |
601 |
580 |
166.66 |
|
|
|
5 |
Π |
601 |
580 |
166.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5634.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5439.2 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.