Vibrational Frequencies calculated at MP2=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 |
1812 |
1707 |
160.69 |
123.63 |
0.32 |
0.49 |
2 |
Σ |
1060 |
999 |
2.03 |
11.16 |
0.28 |
0.44 |
3 |
Π |
385 |
363 |
2.24 |
0.00 |
0.75 |
0.86 |
3 |
Π |
385 |
363 |
2.24 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1821.1 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1715.9 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.