Vibrational Frequencies calculated at MP2/6-31G(2df,p)
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 |
2062 |
1947 |
133.14 |
48.61 |
0.09 |
0.16 |
2 |
Σ |
487 |
460 |
145.81 |
17.17 |
0.71 |
0.83 |
3 |
Π |
157 |
148 |
8.07 |
8.25 |
0.75 |
0.86 |
3 |
Π |
157 |
148 |
8.07 |
8.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1431.1 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1351.7 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.