Vibrational Frequencies calculated at MP2/SDD
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' |
1574 |
1520 |
5487.65 |
482621.90 |
0.34 |
0.51 |
2 |
A' |
937 |
905 |
571.76 |
391740.60 |
0.33 |
0.50 |
3 |
A' |
322 |
310 |
34.62 |
626.74 |
0.37 |
0.54 |
Unscaled Zero Point Vibrational Energy (zpe) 1416.7 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1367.5 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.