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 |
2880 |
2715 |
19.38 |
61.52 |
0.21 |
0.35 |
2 |
Σ |
1205 |
1136 |
36.35 |
87.84 |
0.10 |
0.18 |
3 |
Π |
736 |
694 |
0.01 |
1.17 |
0.75 |
0.86 |
3 |
Π |
736 |
694 |
0.01 |
1.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2778.6 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2619.4 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.