Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
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' |
1169 |
1110 |
53.07 |
28.22 |
0.56 |
0.71 |
2 |
A' |
689 |
654 |
24.39 |
12.92 |
0.18 |
0.31 |
3 |
A' |
376 |
357 |
8.27 |
8.12 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 1117.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1060.6 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.