Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
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 |
2000 |
1939 |
674.31 |
50.45 |
0.67 |
0.80 |
2 |
Σ |
686 |
665 |
5.23 |
34.74 |
0.13 |
0.23 |
3 |
Π |
472 |
457 |
0.02 |
0.68 |
0.75 |
0.86 |
3 |
Π |
472 |
457 |
0.02 |
0.68 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1814.7 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1758.8 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.