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 |
Σ |
2055 |
2055 |
300.62 |
97.06 |
0.16 |
0.27 |
2 |
Σ |
540 |
540 |
193.27 |
14.83 |
0.70 |
0.83 |
3 |
Π |
99 |
99 |
3.91 |
8.21 |
0.75 |
0.86 |
3 |
Π |
99 |
99 |
3.91 |
8.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1396.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1396.4 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.