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' |
1884 |
1789 |
493.03 |
2.46 |
0.72 |
0.84 |
2 |
A' |
599 |
569 |
100.18 |
4.64 |
0.20 |
0.34 |
3 |
A' |
339 |
322 |
79.66 |
19.11 |
0.32 |
0.48 |
Unscaled Zero Point Vibrational Energy (zpe) 1411.1 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1339.7 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.