Vibrational Frequencies calculated at MP2/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1871 |
1774 |
514.27 |
4.40 |
0.74 |
0.85 |
2 |
A' |
591 |
560 |
91.82 |
5.25 |
0.25 |
0.40 |
3 |
A' |
326 |
309 |
72.02 |
21.53 |
0.38 |
0.55 |
Unscaled Zero Point Vibrational Energy (zpe) 1393.7 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1321.1 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.