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 |
2006 |
1906 |
217.12 |
5.33 |
0.49 |
0.66 |
| 2 |
Σ |
1123 |
1067 |
2.43 |
19.39 |
0.28 |
0.44 |
| 3 |
Π |
387 |
367 |
0.65 |
0.07 |
0.75 |
0.86 |
| 3 |
Π |
387 |
367 |
0.65 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1950.9 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1853.5 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.