Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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 |
2044 |
1927 |
680.72 |
51.23 |
0.71 |
0.83 |
2 |
Σ |
698 |
658 |
5.50 |
33.13 |
0.11 |
0.20 |
3 |
Π |
483 |
455 |
0.04 |
0.46 |
0.75 |
0.86 |
3 |
Π |
483 |
455 |
0.04 |
0.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1854.3 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1748.0 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.