Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
2037 |
1931 |
356.76 |
15.37 |
0.34 |
0.51 |
2 |
Σ |
869 |
824 |
7.27 |
26.49 |
0.30 |
0.46 |
3 |
Π |
514 |
487 |
3.41 |
0.83 |
0.75 |
0.86 |
3 |
Π |
514 |
487 |
3.41 |
0.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1967.0 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1864.7 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.