Vibrational Frequencies calculated at MP2/aug-cc-pVQZ
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 |
2032 |
1930 |
664.24 |
51.49 |
0.71 |
0.83 |
2 |
Σ |
695 |
660 |
5.17 |
34.44 |
0.10 |
0.19 |
3 |
Π |
471 |
448 |
0.03 |
0.44 |
0.75 |
0.86 |
3 |
Π |
471 |
448 |
0.03 |
0.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1834.8 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 1742.5 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.