Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
2066 |
1963 |
380.30 |
217.27 |
0.43 |
0.60 |
2 |
A' |
899 |
854 |
105.99 |
30.90 |
0.75 |
0.86 |
3 |
A' |
847 |
805 |
67.76 |
8.90 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 1905.5 cm
-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1811.0 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.