Vibrational Frequencies calculated at MP2=FULL/Def2TZVPP
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 |
2066 |
386.77 |
224.29 |
0.40 |
0.57 |
2 |
A' |
899 |
899 |
81.63 |
20.70 |
0.72 |
0.84 |
3 |
A' |
856 |
856 |
121.98 |
5.96 |
0.67 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1910.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1910.7 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.