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 |
1929 |
1832 |
426.30 |
75.86 |
0.34 |
0.51 |
| 2 |
Σ |
922 |
876 |
25.85 |
6.89 |
0.20 |
0.33 |
| 3 |
Π |
279 |
265 |
0.03 |
0.01 |
0.75 |
0.86 |
| 3 |
Π |
279 |
265 |
0.03 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1703.6 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1618.6 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.