Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
2152 |
2060 |
273.70 |
199.81 |
0.38 |
0.55 |
2 |
A' |
841 |
805 |
54.72 |
7.54 |
0.46 |
0.63 |
3 |
A' |
534 |
511 |
109.44 |
15.48 |
0.34 |
0.51 |
Unscaled Zero Point Vibrational Energy (zpe) 1763.3 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1687.7 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.